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The dataset generation failed
Error code: DatasetGenerationError
Exception: CastError
Message: Couldn't cast
id: string
ir_bands_cm-1: list<item: double>
child 0, item: double
ir_bands_old_cm-1: list<item: double>
child 0, item: double
ir_source: string
h_nmr: string
c_nmr: string
smiles: string
selfies: string
inchikey: string
has_structure: bool
source_doi: string
license: string
license_raw: string
license_pool: string
license_source: string
pmcid: string
doi: string
source_set: string
si_label: string
si_name: string
ir_raw: string
parser: string
ir_shared_in_paper: bool
ir_table_flatten_suspect: bool
ir_refetch_confirmed: bool
ir_refetch_merged: bool
structure_tier: string
structure_method: string
formula_match: bool
structure_second_method: string
structure_flags: list<item: string>
child 0, item: string
to
{'id': Value('string'), 'ir_bands_cm-1': List(Value('float64')), 'ir_source': Value('string'), 'h_nmr': Value('string'), 'c_nmr': Value('string'), 'smiles': Value('string'), 'selfies': Value('string'), 'inchikey': Value('string'), 'has_structure': Value('bool'), 'source_doi': Value('string'), 'license': Value('string'), 'license_raw': Value('string'), 'license_pool': Value('string'), 'license_source': Value('string'), 'pmcid': Value('string'), 'ir_bands_old_cm-1': List(Value('float64')), 'ir_shared_in_paper': Value('bool'), 'ir_table_flatten_suspect': Value('bool'), 'ir_refetch_confirmed': Value('bool'), 'ir_refetch_merged': Value('bool'), 'doi': Value('string'), 'source_set': Value('string'), 'structure_tier': Value('string'), 'structure_method': Value('string'), 'formula_match': Value('bool'), 'structure_second_method': Value('string'), 'structure_flags': List(Value('string'))}
because column names don't match
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1827, in _prepare_split_single
for key, table in generator:
^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 613, in wrapped
for item in generator(*args, **kwargs):
~~~~~~~~~^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 343, in _generate_tables
self._cast_table(pa_table, json_field_paths=json_field_paths),
~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 132, in _cast_table
pa_table = table_cast(pa_table, self.info.features.arrow_schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
datasets.table.CastError: Couldn't cast
id: string
ir_bands_cm-1: list<item: double>
child 0, item: double
ir_bands_old_cm-1: list<item: double>
child 0, item: double
ir_source: string
h_nmr: string
c_nmr: string
smiles: string
selfies: string
inchikey: string
has_structure: bool
source_doi: string
license: string
license_raw: string
license_pool: string
license_source: string
pmcid: string
doi: string
source_set: string
si_label: string
si_name: string
ir_raw: string
parser: string
ir_shared_in_paper: bool
ir_table_flatten_suspect: bool
ir_refetch_confirmed: bool
ir_refetch_merged: bool
structure_tier: string
structure_method: string
formula_match: bool
structure_second_method: string
structure_flags: list<item: string>
child 0, item: string
to
{'id': Value('string'), 'ir_bands_cm-1': List(Value('float64')), 'ir_source': Value('string'), 'h_nmr': Value('string'), 'c_nmr': Value('string'), 'smiles': Value('string'), 'selfies': Value('string'), 'inchikey': Value('string'), 'has_structure': Value('bool'), 'source_doi': Value('string'), 'license': Value('string'), 'license_raw': Value('string'), 'license_pool': Value('string'), 'license_source': Value('string'), 'pmcid': Value('string'), 'ir_bands_old_cm-1': List(Value('float64')), 'ir_shared_in_paper': Value('bool'), 'ir_table_flatten_suspect': Value('bool'), 'ir_refetch_confirmed': Value('bool'), 'ir_refetch_merged': Value('bool'), 'doi': Value('string'), 'source_set': Value('string'), 'structure_tier': Value('string'), 'structure_method': Value('string'), 'formula_match': Value('bool'), 'structure_second_method': Value('string'), 'structure_flags': List(Value('string'))}
because column names don't match
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1694, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1879, in _prepare_split_single
raise DatasetGenerationError("An error occurred while generating the dataset") from e
datasets.exceptions.DatasetGenerationError: An error occurred while generating the datasetNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
id string | ir_bands_cm-1 list | ir_source string | h_nmr string | c_nmr string | smiles string | selfies string | inchikey string | has_structure bool | source_doi string | license string | license_raw string | license_pool string | license_source string | pmcid string | ir_bands_old_cm-1 list | ir_shared_in_paper bool | ir_table_flatten_suspect bool | ir_refetch_confirmed bool | ir_refetch_merged bool | doi string | source_set string | structure_tier string | structure_method string | formula_match bool | structure_second_method string | structure_flags list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
482b6ffbb8159f0eea96 | [
3373,
3045,
2914,
2868,
1664,
1533,
1372
] | experimental | 10.96 (s, 1H, N-H15, amide), 10.74 (s, 1H, N-H1), 9.30 (s, 1H, OH25), 9.24 (s, 1H, OH24), 7.94 (s, 1H, Ar-H5), 7.79 (s, 1H, Ar-H26), 7.52 (dd, J = 7.9, 4.7 Hz, 1H, Ar-H8), 7.33 (d, J = 8.3 Hz, 1H, Ar-H23), 7.18-7.16 (m, 1H, Ar-H19), 7.13-7.01 (m, 2H, Ar-H2,7), 6.96 (td, J = 7.4, 4.1 Hz, 1H, Ar-H6), 6.75 (d, J = 8.9 Hz,... | 174.42, 168.69, 147.92, 146.06, 143.48, 136.78, 126.29, 122.77, 122.66, 121.29, 120.78, 120.12, 118.81, 118.57, 116.07, 115.96, 113.08, 111.79, 40.58, 40.37, 40.16, 39.96, 39.75, 39.54, 39.33, 32.41, 26.37, 24.98 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 | [
3373,
3045,
2914,
2868,
1664,
1533,
1372
] | true | false | false | false | 10.1039/d6ra01763k | pmc_v4 | null | null | null | null | [] |
cd98caffaf46c0ef1cb1 | [
3343,
3055,
2914,
2868,
1684,
1531,
1361
] | experimental | 11.48 (s, 1H, N-H1), 10.78 (s, 1H, N-H15, amide), 8.58-8.56 (m, 2H, Ar-H17,21), 7.91 (s, 1H, Ar-H23), 7.52 (dd, J = 7.9, 3.4 Hz, 1H, Ar-H8), 7.48-7.42 (m, 2H, Ar-H18,20), 7.34 (dd, J = 8.2, 4.3 Hz, 1H, Ar-H5), 7.13 (d, J = 2.3 Hz, 1H, Ar-H2), 7.06 (t, J = 7.6 Hz, 1H, Ar-H7), 7.01-6.91 (m, 1H, Ar-H6), 2.81-2.66 (m, 3H, ... | 169.56, 150.65, 150.62, 143.71, 140.25, 136.78, 127.70, 122.84, 121.29, 120.99, 118.79, 118.59, 114.55, 111.81, 40.59, 40.39, 40.18, 39.97, 39.76, 39.55, 39.34, 32.39, 25.84, 24.82 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 | [
3343,
3055,
2914,
2868,
1684,
1531,
1361
] | true | false | false | false | 10.1039/d6ra01763k | pmc_v4 | null | null | null | null | [] |
6d4cb35001825d815cb8 | [
3366,
3054,
2924,
2863,
1656,
1548,
1372
] | experimental | 11.27 (s, 1H, N-H15, amide), 10.78 (s, 1H, N-H1), 8.60 (d, J = 8.0 Hz, 1H, Ar-H26), 7.98 (dq, J = 6.3, 3.0 Hz, 2H, Ar-H19,24), 7.86 (d, J = 7.2 Hz, 1H, Ar-H22), 7.78 (d, J = 7.3 Hz, 1H, Ar-H8), 7.68-7.51 (m, 4H, Ar-H5,20,21,25), 7.34 (dd, J = 8.2, 4.3 Hz, 1H, Ar-H2), 7.15 (s, 1H, Ar-H17), 7.06 (q, J = 7.1 Hz, 1H, Ar-H7... | 169.14, 142.60, 136.80, 133.98, 130.79, 130.51, 129.28, 129.21, 127.68, 127.36, 126.67, 126.03, 125.98, 124.13, 122.78, 121.27, 118.81, 118.60, 118.57, 111.81, 32.63, 25.72, 24.98 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 | [
3366,
3054,
2924,
2863,
1656,
1548,
1372
] | true | false | false | false | 10.1039/d6ra01763k | pmc_v4 | null | null | null | null | [] |
97c95f8b06faa7818807 | [
3365,
3042,
2915,
2862,
1655,
1556,
1377
] | experimental | 11.13 (s, 1H, N-H24, amide), 10.77 (s, 1H, N-H23), 8.23 (s, 1H, Ar-H15), 7.63-7.56 (m, 1H, Ar-H2), 7.52 (d, J = 7.8 Hz, 1H, Ar-H4), 7.37-7.17 (m, 4H, Ar-H1,18,19,20), 7.12 (dd, J = 5.9, 2.3 Hz, 1H, Ar-H6), 7.09-7.01 (m, 1H, Ar-H7), 6.96 (q, J = 7.6 Hz, 1H, Ar-H5), 2.80-2.63 (m, 4H, Ar-H10″,12), 2.38 (d, J = 10.7 Hz, 3H... | 168.98, 144.69, 141.97, 136.78, 132.70, 131.34, 129.67, 127.68, 126.61, 126.55, 122.75, 121.26, 118.78, 118.55, 114.63, 111.79, 40.60, 40.39, 40.19, 39.98, 39.77, 39.56, 39.35, 32.51, 25.79, 24.92, 19.84 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 | [
3365,
3042,
2915,
2862,
1655,
1556,
1377
] | true | false | false | false | 10.1039/d6ra01763k | pmc_v4 | null | null | null | null | [] |
7ecf351402591fcfca19 | [
3299,
3230,
3060,
2938,
2847,
1652,
1606,
1542,
1246
] | experimental | 11.05 (s, 1H, N-H1), 10.75 (s, 1H, N-H15, amide), 7.88 (s, 1H, Ar-H25), 7.64-7.56 (m, 1H, Ar-H5), 7.55-7.43 (m, 2H, Ar-H18,22), 7.33 (dq, J = 7.9, 1.1 Hz, 1H, Ar-H8), 7.11 (d, J = 2.3 Hz, 1H, Ar-H2), 7.05 (ddd, J = 8.1, 7.0, 1.2 Hz, 1H, Ar-H7), 7.01-6.91 (m, 3H, Ar-H6,19,21), 3.78 (d, J = 1.5 Hz, 3H, CH324), 2.70 (ddd,... | 168.36, 160.38, 142.12, 136.29, 128.46, 128.07, 127.21, 126.92, 122.27, 120.77, 118.31, 118.09, 118.07, 114.23, 111.30, 55.24, 32.02, 25.35, 24.43 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 | [
3299,
3230,
3060,
2938,
2847,
1652,
1606,
1542,
1246
] | true | false | false | false | 10.1039/d6ra01763k | pmc_v4 | null | null | null | null | [] |
dab81457f355c105bc20 | [
3368,
3036,
2926,
2865,
1643,
1598,
1557,
1284
] | experimental | 11.26 (s, 1H, Ar-H21), 10.99 (s, 1H, Ar-H17), 10.76 (s, 1H, Ar-H15, amide), 8.03 (s, 1H, Ar-H26), 7.70 (s, 1H, Ar-H18), 7.53 (t, J = 9.5 Hz, 2H, Ar-H5,8), 7.42 (d, J = 9.8 Hz, 1H, Ar-H24), 7.37 (s, 1H, Ar-H23), 7.33 (d, J = 7.8 Hz, 1H, Ar-H2), 7.13 (s, 1H, Ar-H21), 7.05 (d, J = 7.8 Hz, 1H, Ar-H6), 6.98-6.92 (m, 1H, Ar-... | 168.21, 144.35, 136.68, 136.30, 127.56, 127.23, 126.26, 125.52, 122.27, 120.75, 120.33, 118.95, 118.32, 118.05, 111.92, 111.88, 111.29, 101.82, 32.04, 25.32, 24.48 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 | [
3368,
3036,
2926,
2865,
1643,
1598,
1557,
1284
] | true | false | false | false | 10.1039/d6ra01763k | pmc_v4 | null | null | null | null | [] |
a3b4ba521abce6e38418 | [
3363,
3036,
2946,
2865,
1646,
1599,
1565,
1278
] | experimental | 10.74 (s, 1H, N-H15, amide), 9.91 (s, 1H, N-H1), 7.52-7.48 (m, 1H, Ar-H5), 7.29-7.21 (m, 5H, Ar-H22,23,24,25,26), 7.18-7.13 (m, 2H, Ar-H7,8), 7.10-7.04 (m, 2H, Ar-H2,6), 2.77 (dt, J = 12.7, 7.7 Hz, 2H, H13), 2.68 (d, J = 7.5 Hz, 2H, H12), 2.53 (d, J = 7.5 Hz, 1H, H11″), 2.47-2.43 (m, 1H, H11′), 1.93-1.83 (m, 4H, H12,18... | 168.57, 151.19, 141.37, 136.28, 128.24, 128.13, 127.18, 125.79, 125.69, 122.14, 120.77, 120.74, 118.25, 118.01, 111.27, 33.72, 32.19, 31.54, 26.03, 24.43, 15.99 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 | [
3363,
3036,
2946,
2865,
1646,
1599,
1565,
1278
] | true | false | false | false | 10.1039/d6ra01763k | pmc_v4 | null | null | null | null | [] |
bef68935379cb813afa0 | [
3305,
3160,
3041,
2921,
2865,
1643,
1544,
1486,
1202
] | experimental | 11.12 (s, 1H, N-H25), 10.76 (s, 1H, N-H1), 7.79 (d, J = 8.4 Hz, 1H, Ar-H5), 7.58 (dt, J = 8.2, 2.5 Hz, 2H, Ar-H20,24), 7.52 (dd, J = 7.9, 3.4 Hz, 1H, Ar-H16), 7.40-7.27 (m, 4H, Ar-H6,8,18,22), 7.12 (d, J = 2.3 Hz, 1H, Ar-H2), 7.06 (t, J = 7.5 Hz, 1H, Ar-H7), 7.00-6.82 (m, 3H, Ar-H21,23,27), 2.72 (q, J = 7.9 Hz, 2H, H13... | 168.98, 138.54, 136.80, 136.41, 129.28, 129.24, 129.18, 129.11, 127.64, 127.44, 122.72, 121.29, 118.82, 118.78, 118.55, 111.80, 32.13, 26.25, 24.87 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 | [
3305,
3160,
3041,
2921,
2865,
1643,
1544,
1486,
1202
] | true | false | false | false | 10.1039/d6ra01763k | pmc_v4 | null | null | null | null | [] |
LHKYRKSSDXKQLL-UHFFFAOYSA-N | [
3318,
3146,
1704,
1669,
1654,
1567,
1520,
1490,
1454,
1364,
1295,
1211,
1120,
1051,
962,
819,
796,
759,
690
] | experimental | 10.40 (s, 1H, NH-amide), 9.18 (br. s, 1H, CH2NH), 8.92 (s, 1H, CH), 8.09 (s, 1H, CH), 8.01 (d, J = 7.4 Hz, 1H, CH), 7.76 (t, J = 7.6 Hz, 1H, CH), 7.52 (d, J = 8.2 Hz, 1H, CH), 7.45 (t, J = 7.4 Hz, 1H, CH), 7.41 (s, 1H, CH), 7.36 (d, J = 7.8 Hz, 1H, CH), 7.20 (t, J = 7.7 Hz, 1H, CH), 6.90 (d, J = 7.3 Hz, 1H, CH), 5.32 (... | 164.57, 161.58, 160.83, 154.38, 148.21, 141.65, 138.79, 138.58, 134.65, 130.79, 129.21, 128.37, 125.63, 124.92, 120.17, 119.19, 118.91, 116.82, 116.62, 52.71, 35.37, 21.63 | Cc1cccc(NC(=O)Cn2cc(CNC(=O)c3cc4ccccc4oc3=O)nn2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C] | LHKYRKSSDXKQLL-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 | [
3318,
3146,
1704,
1669,
1654,
1567,
1520,
1490,
1454,
1364,
1295,
1211,
1120,
1051,
962,
819,
796,
759,
690
] | false | false | false | false | 10.1039/d6ra01115b | pmc_v4 | B | v1 | true | null | [] |
DOCUNRIGMNJXDJ-UHFFFAOYSA-N | [
3350,
3259,
1703,
1656,
1650,
1567,
1507,
1449,
1330,
1301,
1232,
1183,
1125,
1051,
998,
969,
829,
796,
710,
656
] | experimental | 10.45 (s, 1H, NH-amide), 9.19 (br. s, 1H, CH2NH), 8.92 (s, 1H, CH), 8.10 (s, 1H, CH), 8.01 (d, J = 7.3 Hz, 1H, CH), 7.76 (d, J = 7.4 Hz, 1H, CH), 7.52 (d, J = 8.1 Hz, 1H, CH), 7.45 (t, J = 7.2 Hz, 1H, CH), 6.95 (s, 2H, 2CH), 5.30 (s, 2H, CH2), 4.63 (br. s, 2H, CH2NH), 3.72 (s, 6H, 2OCH3), 3.61 (s, 3H, OCH3) | 164.52, 161.57, 160.84, 154.37, 153.23, 148.21, 141.25, 134.98, 134.66, 134.04, 130.79, 129.23, 125.63, 119.18, 118.91, 116.63, 97.24, 60.55, 56.10, 52.68, 35.38 | COc1cc(NC(=O)Cn2cc(CNC(=O)c3cc4ccccc4oc3=O)nn2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O][C] | DOCUNRIGMNJXDJ-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 | [
3350,
3259,
1703,
1656,
1650,
1567,
1507,
1449,
1330,
1301,
1232,
1183,
1125,
1051,
998,
969,
829,
796,
710,
656
] | false | false | false | false | 10.1039/d6ra01115b | pmc_v4 | B | v1 | true | null | [] |
OTXSQTNOJMMMQP-UHFFFAOYSA-N | [
3307,
3228,
1702,
1652,
1608,
1567,
1533,
1460,
1455,
1402,
1304,
1245,
1141,
1120,
1092,
1012,
959,
923,
829,
796,
757
] | experimental | 10.62 (s, 1H, NH-amide), 9.18 (br. s, 1H, CH2NH), 8.91 (s, 1H, CH), 8.11 (s, 1H, CH), 8.00 (d, J = 7.1 Hz, 1H, CH), 7.76 (t, J = 7.5 Hz, 1H, CH), 7.60 (d, J = 8.4 Hz, 2H, 2CH), 7.52 (d, J = 8.2 Hz, 1H, CH), 7.45 (t, J = 7.3 Hz, 1H, CH), 7.39 (d, J = 8.4 Hz, 2H, 2CH), 5.34 (s, 2H, CH2), 4.64 (br. s, 2H, CH2NH) | 164.85, 161.60, 160.80, 154.37, 148.19, 141.73, 137.82, 134.65, 130.78, 129.29, 129.23, 127.80, 125.62, 121.23, 119.20, 118.90, 116.62, 52.70, 35.37 | O=C(Cn1cc(CNC(=O)c2cc3ccccc3oc2=O)nn1)Nc1ccc(Cl)cc1 | [O][=C][Branch2][Ring2][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | OTXSQTNOJMMMQP-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 | [
3307,
3228,
1702,
1652,
1608,
1567,
1533,
1460,
1455,
1402,
1304,
1245,
1141,
1120,
1092,
1012,
959,
923,
829,
796,
757
] | false | false | false | false | 10.1039/d6ra01115b | pmc_v4 | B | v1 | true | null | [] |
RTWGZJWKIJUQSE-UHFFFAOYSA-N | [
3324,
3074,
2229,
1702,
1677,
1653,
1567,
1526,
1492,
1449,
1365,
1295,
1244,
1162,
1122,
1049,
960,
866,
831,
797,
760,
713
] | experimental | 10.84 (s, 1H, NH-amide), 9.18 (t, J = 5.1 Hz, 1H, CH2NH), 8.93 (s, 1H, CH), 8.08 (s, 1H, CH), 8.05 (s, 1H, CH), 8.02 (d, J = 7.7 Hz, 1H, CH), 7.83-7.72 (m, 2H, 2CH), 7.60-7.55 (m, 2H, 2CH), 7.54 (d, J = 8.4 Hz, 1H, CH), 7.46 (t, J = 7.5 Hz, 1H, 1CH), 5.37 (s, 2H, CH2), 4.63 (d, J = 5.1 Hz, 2H, CH2NH) | 165.49, 161.58, 160.84, 154.39, 148.22, 141.77, 139.64, 134.67, 130.95, 130.80, 129.24, 127.85, 125.64, 124.28, 122.34, 119.07, 118.92, 116.64, 112.19, 106.03, 52.85, 35.35 | N#Cc1cccc(NC(=O)Cn2cc(CNC(=O)c3cc4ccccc4oc3=O)nn2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C] | RTWGZJWKIJUQSE-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 | [
3324,
3074,
2229,
1702,
1677,
1653,
1653,
1567,
1526,
1492,
1449,
1365,
1295,
1244,
1162,
1122,
1049,
960,
866,
831,
797,
760,
713
] | false | false | false | false | 10.1039/d6ra01115b | pmc_v4 | B | v1 | true | null | [] |
IPBPBMWLWYHLNM-UHFFFAOYSA-N | [
3310,
3299,
2228,
1693,
1670,
1645,
1598,
1569,
1534,
1448,
1407,
1308,
1257,
1241,
1230,
1169,
1123,
1092,
1068,
959,
923,
810,
795,
767,
749,
669
] | experimental | 10.92 (s, 1H, NH-amide), 9.18 (br. s, 1H, CH2NH), 8.92 (s, 1H, CH), 8.09 (s, 1H, CH), 8.01 (d, J = 7.5 Hz, 1H, CH), 7.85-7.70 (m, 5H, 5CH), 7.52 (d, J = 8.3 Hz, 1H, CH), 7.45 (t, J = 7.4 Hz, 1H, 1CH), 5.39 (s, 2H, CH2), 4.64 (br. s, 2H, CH2NH) | 165.66, 161.57, 160.83, 154.37, 148.21, 143.05, 141.85, 134.66, 133.93, 130.79, 129.23, 125.63, 119.73, 119.37, 119.18, 118.90, 116.63, 106.01, 52.73, 35.37 | N#Cc1ccc(NC(=O)Cn2cc(CNC(=O)c3cc4ccccc4oc3=O)nn2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C] | IPBPBMWLWYHLNM-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 | [
3310,
3299,
2228,
1693,
1670,
1645,
1598,
1569,
1534,
1448,
1407,
1308,
1257,
1241,
1230,
1169,
1123,
1092,
1068,
959,
923,
810,
795,
767,
749,
669
] | false | false | false | false | 10.1039/d6ra01115b | pmc_v4 | B | v1 | true | null | [] |
180d1eb7bdabf9b8f2f1 | [
2593,
2361,
2343,
1602,
1508,
1457,
1410,
1374,
1301,
1245
] | experimental | 6.54 (d, 2H, J = 2.4 Hz), 6.29 (t, 1H, J = 2.4 Hz), 4.39 (s, 4H, O-CH2), 4.37 (s, 2H, CH2-Br), 4.03 (s, 2H, CCage-H) | 158.16, 140.96, 108.95, 102.10, 70.84 (Ccage), 69.18 (Ccage), 57.76, 32.20 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 | [
2593,
2361,
2343,
1602,
1508,
1457,
1410,
1374,
1301,
1245
] | true | false | false | false | 10.1039/d6ra04231g | pmc_v4 | null | null | null | null | [] |
c78d2c6a99ed87e03c97 | [
2593,
2361,
2343,
1602,
1508,
1457,
1410,
1374,
1301,
1245
] | experimental | 6.54 (s, 2H), 4.42 (s, 4H, O-CH2), 4.35 (s, 2H, O-CH2), 4.30 (s, 2H, CH2-Br), 4.05 (s, 1H, Cage-H) 3.96 (s, 2H, Cage-H) | 150.76, 135.85, 134.78, 108.47, 73.13 (Ccage), 71.19 (Ccage), 70.73 (Ccage), 70.30 (Ccage), 58.62, 58.14, 32.12 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 | [
2593,
2361,
2343,
1602,
1508,
1457,
1410,
1374,
1301,
1245
] | true | false | false | false | 10.1039/d6ra04231g | pmc_v4 | null | null | null | null | [] |
09664c54c93cf8031fa4 | [
3081,
2931,
2565,
2359,
1601,
1501,
1366,
1244,
1165,
1022,
808
] | experimental | 8.64 (d, 6H, J = 8.0 Hz, Ar-H), 7.20 (d, 6H, J = 8.0 Hz, Ar-H), 6.80 (d, 6H, J = 2.4 Hz, Ar-H), 6.64 (t, 3H, J = 4 Hz, Ar-H), 5.33 (s, 6H, Cage-H), 5.17 (s, 6H, OCH2-H), 4.62 (s, 12H, OCH2-H) | 170.08 (triazine ring-C), 162.00, 158.34, 139.45, 130.57, 128.22, 115.09, 107.84, 101.36, 73.42(C-cage), 68.62(C-cage), 61.88, 54.94 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 | [
3081,
2931,
2565,
2359,
1601,
1501,
1366,
1244,
1165,
1022,
808
] | true | false | false | false | 10.1039/d6ra04231g | pmc_v4 | null | null | null | null | [] |
c029f79a40729dd335e3 | [
2916,
2854,
2591,
1594,
1502,
1355,
1247,
1123,
1014,
814,
721
] | experimental | 8.63 (d, 6H, J = 8.0 Hz, Ar-H), 7.19 (d, 6H, J = 8.0 Hz, Ar-H), 6.98 (s, 6H, Ar-H), 6.56 (s, 6H, OCH2-H), 5.24 (s, 3H, Cage-H), 5.08 (s, 6H, Cage-H), 4.65 (s, 12H, OCH2-H), 4.44 (s, 6H, OCH2-H) | 170.14 (triazine ring-C), 162.18, 151.25, 135.76, 132.51, 130.59, 128.19, 115.11, 107.83, 79.49 (C-cage), 79.11 (C-cage), 78.51 (C-cage), 78.01 (C-cage), 69.66, 59.47, 56.52 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 | [
2916,
2854,
2591,
1594,
1502,
1355,
1247,
1123,
1014,
814,
721
] | true | false | false | false | 10.1039/d6ra04231g | pmc_v4 | null | null | null | null | [] |
27ebca7210b2c868209b | [
3078,
2924,
2583,
1594,
1502,
1447,
1378,
1161,
1014,
821,
737
] | experimental | 7.65 (s, 3H, Ar-H), 7.63 (d, 6H, J = 8.0 Hz, Ar-H), 7.05 (d, 6H, J = 8.0 Hz, Ar-H), 6.63 (d, 6H, J = 2 Hz, Ar-H), 6.33 (t, 3H, J = 2.0 Hz Ar-H), 5.05 (s, 6H, OCH2-H), 4.42 (s, 12H, OCH2-H), 4.05 (s, 6H, Cage-H) | 158.30, 157.97, 141.62, 140.55, 134.29, 128.41, 123.90, 115.11, 106.96, 101.57, 71.01 (Cage-C), 69.31(OCH2-C), 69.09(Cage-C), 57.79(OCH2-C) | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 | [
3078,
2924,
2583,
1594,
1502,
1447,
1378,
1161,
1014,
821,
737
] | true | false | false | false | 10.1039/d6ra04231g | pmc_v4 | null | null | null | null | [] |
d37efb49a1817049dadf | [
3068,
2926,
2588,
1589,
1508,
1440,
1373,
1224,
1015,
819,
711
] | experimental | 7.63 (s, 3H,Ar-H), 7.60 (d, 6H, J = 8.0 Hz, Ar-H), 7.01 (d, 6H, J = 8.0 Hz, Ar-H), 6.61 (s, 6H, Ar-H), 5.01 (s, 6H, OCH2-H), 4.44 (s, 12H, OCH2-H), 4.29 (s, 6H, OCH2-H), 4.09 (s, 3H, Cage-H), 3.96 (s, 6H, Cage-H) | 157.70, 151.03, 141.57, 135.20, 134.43, 128.45, 123.97, 115.11, 106.54, 105.68, 73.20 (C-cage), 71.17 (C-cage), 70.84 (C-cage), 70.27 (C-cage), 69.10, 58.51, 58.08 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 | [
3068,
2926,
2588,
1589,
1508,
1440,
1373,
1224,
1015,
819,
711
] | true | false | false | false | 10.1039/d6ra04231g | pmc_v4 | null | null | null | null | [] |
ece0c378230f123b2e73 | [
3276,
1710,
1619,
1472,
744
] | experimental | null | 176.5 (C, C2’, C2’’), 141.7 (C, C7’a, C7’’a), 129.2 (CH, C6’, C6’’), 127.7 (C, C3a’, C3’’a), 123.8 (CH, C4’, C4’’), 121.9 (CH, C5’, C5’’), 109.3 (CH, C7’, C7’’), 61.0 (C, C3’, C3’’), 38.1 (CH2, C1, C2). X-ray | null | null | null | false | PMC:13224053 | CC-BY | cc by | commercial | europepmc | PMC13224053 | [
3276,
1710,
1619,
1472,
744
] | false | false | false | false | 10.3762/bjoc.22.63 | pmc_v4 | null | null | null | null | [] |
VDNPWXNKXMPCJT-ZHZULCJRSA-N | [
3090,
3066,
1796,
1773,
1653,
1582,
1552,
1327,
1293,
1161,
853,
764
] | experimental | 7.41 (s, 1H, H-18), 7.52-7.58 (m, 3H, H-21, H-22, H-23), 7.72 (d, 8.5, 2H, H-14, H-16), 8.01 (d, 8.8, 2H, H-13, H-17), 8.17 (d, 8.5, 2H, H-8, H-10), 8.28 (d, 8.5, 2H, H-7, H-11), 8.24-8.36 (m, 2H, H-20, H-24) | 128.3 (C-8, C-10, C-13, C-17), 129.1 (C-7, C-11, C-21, C-23), 129.9 (C-6 or C-22), 130.1 (C-14, C-16), 131.7 (C-22 or C-6), 132.5 (C-20, C-24), 132.6 (C-18), 132.9 (C-19), 133.1 (C-4),138.5 (C-15), 139.4 (C-12), 144.2 (C-9), 161.7 (C-2), 166.5 (C-5) | O=C1OC(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccccc1 | [O][=C][O][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][Branch1][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] | VDNPWXNKXMPCJT-ZHZULCJRSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 | [
3090,
3066,
1796,
1773,
1653,
1582,
1552,
1327,
1293,
1161,
853,
764
] | false | false | false | false | 10.3390/molecules31101580 | pmc_v4 | B | v1 | true | null | [] |
CAWSSMNLCWBULP-MOSHPQCFSA-N | [
3088,
3062,
3043,
1794,
1770,
1653,
1588,
1547,
1324,
1289,
1155,
853,
764
] | experimental | 7.46 (s, 1H, H-18), 7.60 (d, 8.8, 2H, H-21, H-23), 7.74 (d, 8.8, 2H, H-14, H-16), 8.03 (d, 8.8, 2H, H-13, H-17), 8.20 (d, 8.2, 2H, H-8, H-10), 8.31 (d, 8.2, 4H, H-7, H-11, H-20, H-24) | 128.3 (C-13, C-17), 129.6 (C-8, C-10), 129.8 (C-7, C-11, C-19), 130.3 (C-6), 130.5 (C-14, C-16), 130.5 (C-21, C-23), 134.4 (C-20, C-24), 135.2 (C-18), 135.8 (C-15), 137.9 (C-4, C-22), 141.8 (C-12), 144.3 (C-9), 162.1 (C-2), 168.9 (C-5) | O=C1OC(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccc(Cl)cc1 | [O][=C][O][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][Branch1][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CAWSSMNLCWBULP-MOSHPQCFSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 | [
3088,
3062,
3043,
1794,
1770,
1653,
1588,
1547,
1324,
1289,
1155,
853,
764
] | false | false | false | false | 10.3390/molecules31101580 | pmc_v4 | B | v1 | true | null | [] |
PJVXSAADDDMOGP-MOSHPQCFSA-N | [
3090,
3078,
3046,
3002,
1797,
1773,
1657,
1596,
1579,
1329,
1296,
1163,
1091,
848,
763
] | experimental | 7.37 (t, 8.7, 2H, H-21, H-23), 7.46 (s, 1H, H-18), 7.73 (d, 8.5, 2H, H-14, H-16), 8.02 (d, 8.5, 2H, H-13, H-17), 8.18 (d, 8.2, 2H, H-8, H-10), 8.31 (d, 8.2, 2H, H-7, H-11), 8.37 (dd, 8.7, 5.8, 2H, H-20, H-24) | 116.2 (d, J3C-F = 21.9, C-21, C-23), 128.3 (C-13, C-17), 129.2 (C-8, C-10), 129.6 (C-6), 129.9 (C-19), 130.2 (C-7, C-11), 131.3 (C-18), 132.5 (C-4), 134.1 (C-14, C-16), 135.0 (d, J4C-F = 8.9, C-20, C-24), 139.0 (C-15), 139.4 (C-12), 144.23 (C-9), 161.5 (C-2), 163.3 (d, J1C-F = 285.7, C-22), 166.5 (C-5); C22H13ClFNO4S (... | O=C1OC(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccc(F)cc1 | [O][=C][O][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][Branch1][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | PJVXSAADDDMOGP-MOSHPQCFSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 | [
3090,
3078,
3046,
3002,
1797,
1773,
1657,
1596,
1579,
1329,
1296,
1163,
1091,
848,
763
] | false | false | false | false | 10.3390/molecules31101580 | pmc_v4 | B | v1 | true | null | [] |
DSCUCIDMXCADHY-STZFKDTASA-N | [
3089,
3060,
2944,
2841,
1794,
1775,
1650,
1595,
1580,
1325,
1292,
1251,
1161,
1026,
847,
764
] | experimental | 3.88 (s, OCH3), 7.12 (d, 8.8, 2H, H-21, H-23), 7.41 (s, 1H, H-18), 7.77 (d, 8.4, 2H, H-14, H-16), 8.02 (d, 8.4, 2H, H-13, H-17), 8.17 (d, 8.3, 2H, H-8, H-10), 8.28 (bd, 8.8, 2H, H-7, H-11), 8.29 (d, 8.8 Hz, 2H, H-20, H-24) | 55.6 (OCH3), 114.7 (C-21, C-23), 125.9 (C-19), 128.3 (C-14, C-16), 128.9 (C-13, C-17), 129.5 (C-8, C-10), 130.0 (C-6, C-7, C-11), 130.2 (C-4), 133.0 (C-18), 134.8 (C-20, C-24), 139.0 (C-15), 139.3 (C-12), 143.8 (C-9), 160.3 (C-22), 162.2 (C-2), 166.6 (C-5) | COc1ccc(/C=C2\N=C(c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)OC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][/C][=C][\N][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][O][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N] | DSCUCIDMXCADHY-STZFKDTASA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 | [
3089,
3060,
2944,
2841,
1794,
1775,
1650,
1595,
1580,
1325,
1292,
1251,
1161,
1026,
847,
764
] | false | false | false | false | 10.3390/molecules31101580 | pmc_v4 | B | v1 | true | null | [] |
JZXWUYXGYIOWLL-XHPQRKPJSA-N | [
3280,
3066,
3045,
1709,
1643,
1597,
1495,
1326,
1290,
1157,
822
] | experimental | 6.72 (d, 7.4, 2H, H-26, H-30), 6.83 (t, 7.4, 1H, H-28), 7.19 (t, 7.4, 2H, H-27, H-29), 7.33 (s, 1H, H-18), 7.44-7.54 (m, 3H, H-21, H-22, H-23), 7.69 (d, 8.5, 2H, H-14, H-16), 8.02 (d, 8.5, 2H, H-13, H-17), 8.12 (d, 8.5, 2H, H-8, H-10), 8.32 (d, 8.5, 2H, H-7, H-11), 8.34-8.38 (m, 2H, H-20, H-24), 8.98 (s, 1H, NH) | 112.5 (C-26, C-30), 120.4 (C-28), 127.7 (C-8, C-10), 128.9 (C-21, C-23), 129.3 (C-27, C-29),129.6 (C-18), 129.8 (C-13, C-17), 130.0 (C-7, C-11), 131.1 (C-14, C-16, C-22), 132.3 (C-6), 132.8 (C-20, C-24), 133.7 (C-5), 136.1 (C-19), 139.1 (C-15), 139.2 (C-12), 143.3 (C-9), 146.2 (C-25), 159.6 (C-3), 168.8 (C-5′) | O=C1NN(c2ccccc2)C(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccccc1 | [O][=C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] | JZXWUYXGYIOWLL-XHPQRKPJSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 | [
3280,
3066,
3045,
1709,
1643,
1597,
1495,
1326,
1290,
1157,
822
] | false | false | false | false | 10.3390/molecules31101580 | pmc_v4 | B | v1 | true | null | [] |
IIDYEHHALJRKOS-ITYLOYPMSA-N | [
3285,
3088,
3070,
3033,
1721,
1637,
1585,
1495,
1327,
1287,
1158,
844,
759
] | experimental | 6.71 (d, 7.5, 2H, H-26, H-30), 6.83 (t, 7.0, 1H, H-28), 7.19 (t, 7.5, 2H, H-27, H-29), 7.35 (s, 1H, H-18), 7.58 (d, 8.8, 2H, H-21, H-23), 7.71 (t, 8.7, 2H, H-14, H-16), 8.00 (d, 8.7, 2H, H-13, H-17), 8.11 (d, 8.4, 2H, H-8, H-10), 8.32 (d, 8.4, 2H, H-7, H-11), 8.37 (d, 8.8, 2H, H-20, H-24), 9.00 (s, 1H, NH) | 112.5 (C-26, C-30), 120.4 (C-28), 127.7 (C-8, C-10), 128.2 (C-18), 129.0 (C-13, C-17), 129.3 (C-27, C-29), 129.6 (C-7, C-11), 129.9 (C-21, C-23), 130.0 (C-14, C-16), 132.2 (C-6), 132.8 (C-19), 134.3 (C-20, C-24), 135.7 (C-5), 136.4 (C-22), 139.1 (C-15), 139.2 (C-12), 143.3 (C-9), 146.2 (C-25), 160.0 (C-3), 168.7 (C-5′) | O=C1NN(c2ccccc2)C(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccc(Cl)cc1 | [O][=C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch... | IIDYEHHALJRKOS-ITYLOYPMSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 | [
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3033,
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1158,
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] | false | false | false | false | 10.3390/molecules31101580 | pmc_v4 | B | v1 | true | null | [] |
NBFITBXVGCQHQR-ITYLOYPMSA-N | [
3280,
3093,
3076,
3043,
1720,
1637,
1593,
1493,
1327,
1282,
1157,
1089,
845,
765
] | experimental | 6.72 (d, 8.1, 2H, H-26, H-30), 6.82 (t, 7.5, 1H, H-28), 7.19 (t, 7.5, 2H, H-27, H-29), 7.37 (s, 1H, H-18), 7.37 (t, 8.7, 2H, H-21, H-23), 7.69 (d, 8.6, 2H, H-14, H-16), 8.00 (d, 8.6, 2H, H-13, H-17), 8.12 (d, 8.5, 2H, H-8, H-10), 8.31 (d, 8.5, 2H, H-7, H-11), 8.45 (dd, 8.7, 5.9, 2H, H-20, H-24), 9.00 (s, 1H, NH) | 112.5 (C-26, C-30), 116.2 (d, J3C-F = 21.8, C-21, C-23), 120.4 (C-28), 127.7 (C-8, C-10), 128.5 (C-18), 129.3 (C-27, C-29), 129.6 (C-13, C-17), 129.8 (C-7, C-11), 130.0 (C-14, C-16), 130.5 (C-6), 132.3 (C-19), 135.4 (d, J4C-F = 8.3, C-20, C-24), 135.7 (C-5), 139.1 (C-15), 139.2 (C-12), 143.3 (C-9), 146.2 (C-25), 159.6 ... | O=C1NN(c2ccccc2)C(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccc(F)cc1 | [O][=C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][N][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1... | NBFITBXVGCQHQR-ITYLOYPMSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 | [
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] | false | false | false | false | 10.3390/molecules31101580 | pmc_v4 | B | v1 | true | null | [] |
KFKFGFHTFDMEQQ-DIBXZPPDSA-N | [
3287,
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2934,
2837,
1719,
1632,
1590,
1564,
1327,
1284,
1254,
1160,
1021,
763
] | experimental | 3.86 (s, 3H, OCH3), 6.68 (d, 7.5, 2H, H-26, H-30), 6.83 (t, 7.5, 1H, H-28), 7.10 (d, 8.8, 2H, H-21, H-23), 7.19 (t, 7.5, 2H, H-27, H-29), 7.32 (s, 1H, H-18), 7.78 (d, 8.6, 2H, H-14, H-16), 8.00 (d, 8.6, 2H, H-13, H-17), 8.13 (d, 8.8, 2H, H-8, H-10), 8.31 (d, 8.8, 2H, H-20, H-24), 8.32 (d, 8.8, 2H, H-7, H-11), 8.98 (s, ... | 55.5 (OCH3), 112.4 (C-26, C-30), 114.6 (C-21, C-23), 120.2 (C-28), 126.5 (C-19), 127.7 (C-8, C-10), 128.6 (C-18), 129.3 (C-27, C-29), 129.5 (C-13, C-17), 129.6 (C-7, C-11), 130.0 (C-14, C-16), 132.5 (C-6), 134.0 (C-5), 135.0 (C-20, C-24), 139.1 (C-15, C-12), 142.9 (C-9), 146.3 (C-25), 157.9 (C-22), 161.7 (C-3), 168.6 (... | COc1ccc(/C=C2\N=C(c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)N(c3ccccc3)NC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][/C][=C][\N][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][N][=O][C][... | KFKFGFHTFDMEQQ-DIBXZPPDSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 | [
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1327,
1284,
1254,
1160,
1021,
763
] | false | false | false | false | 10.3390/molecules31101580 | pmc_v4 | B | v1 | true | null | [] |
75c4ba9526874024d0ef | [
2938,
2841,
1645,
1608,
1509,
1451,
1326,
1246,
1174,
1153,
1033,
841,
741
] | experimental | 8.72 (s, 1H), 7.54 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.31 (d, J = 8.0 Hz, 1H), 7.17 (m, 4H), 6.99 (s, 1H), 6.97 (s, 1H), 6.96 (s, 1H), 6.79 (d, J = 8.7 Hz, 2H), 4.32 (dd, J = 11.9, 4.1 Hz, 1H), 4.07 (d, J = 17,5 Hz, 1H), 4.00 (t, J = 7 Hz, 2H), 3.91 (d, J = 17.5 Hz, 1H) 3.74 (s, 3H), 3.53 (dd, J = 15.4, 4.2 Hz, 1H), 3... | 165.8, 161.4, 159.9, 137.0, 136.4, 130.4, 130.1, 129.2, 126.2, 122.6, 120.0, 118.8, 118.3, 114.2, 111.3, 108.5, 55.4, 52.5, 51.7, 49.6, 44.6, 43.6, 28.1, 27.7 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
2938,
2841,
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1608,
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1451,
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1033,
841,
741
] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
9c84fe1150eecdaade9b | [
2937,
2841,
1647,
1610,
1509,
1452,
1329,
1244,
1174,
1153,
1032,
842,
738
] | experimental | 8.59 (s, 1H), 7.59 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.31 (d, J = 8.0 Hz, 1H), 7.17 (m, 4H), 7.02 (s, 1H), 6.97 (s, 1H), 6.96 (s, 1H), 6.80 (d, J = 8.7 Hz, 2H), 4.33 (dd, J = 11.9, 4.1 Hz, 1H), 4.07 (d, J = 17.0 Hz, 1H), 3.98 (t, J = 7 Hz, 2H), 3.90 (d, J = 17.6 Hz, 1H) 3.75 (s, 3H), 3.53 (dd, J = 15.4, 4.3 Hz, 1H), 3... | 165.8, 161.4, 160.0, 137.0, 136.4, 130.12, 130.1, 128.6, 126.2, 122.6, 120.0, 118.9, 118.3, 114.2, 111.3, 108.5, 55.2, 52.5, 51.7, 49.6, 44.6, 43.6, 28.1, 27.7 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
2937,
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1647,
1610,
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1452,
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1153,
1032,
842,
738
] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
fc74d46757a402d544e6 | [
2972,
2842,
1738,
1647,
1610,
1509,
1455,
1328,
1246,
1216,
1155,
1027,
839,
741
] | experimental | 11.08 (s, 1H), 9.09 (s, 1H), 7.79 (s, 1H), 7.67 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.1 Hz, 1H), 7.13 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.7 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.16 (t, J = 7.1 Hz, 2H), 4.08 (d, J = 17.5 Hz, 1H), 3.85 (s, 3H), 3.74 (s, 3H), 3.53 (m, 1H), 3.26 (m, 2H), 3.07 (m... | 165.6, 162.7, 159.7, 137.2, 136.7, 131.5, 131.1, 130.0, 126.4, 124.0, 122.7, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.3, 47.0, 42.4, 36.2, 27.3, 27.0 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
2972,
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1738,
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1610,
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1027,
839,
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] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
60c0dce9442546a107ee | [
2968,
2844,
1739,
1645,
1609,
1509,
1455,
1328,
1245,
1156,
1028,
837,
742
] | experimental | 11.08 (s, 1H), 9.17 (s, 1H), 7.82 (s, 1H), 7.78 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.1 Hz, 1H), 7.13 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.7 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.17 (m, 4H), 4.08 (m, 2H), 3.74 (s, 3H), 3.53 (m, 1H), 3.28 (m, 2H), 3.07 (m, 1H), 2.11 (m, 2H), 1.43 (t, J = 7.3 H... | 165.6, 162.7, 159.7, 136.7, 136.4, 131.5, 131.1, 130.0, 126.4, 122.9, 122.5, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.2, 47.0, 44.7, 42.4, 27.3, 26.9, 15.5 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
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] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
b3eaab6cdbcb13cc5b05 | [
2979,
2838,
1738,
1651,
1509,
1453,
1328,
1247,
1156,
1028,
837,
746
] | experimental | 11.08 (s, 1H), 9.16 (s, 1H), 7.83 (s, 2H), 7.78 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.0 Hz, 1H), 7.13 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.6 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.5 Hz, 1H), 4.12 (m, 6H), 3.74 (s, 3H), 3.52 (m, 1H), 3.26 (m, 2H), 3.08 (m, 1H), 2.11 (m, 2H), 1.81 (m, 2H), 0.87 (t, J = 7.3 H... | 165.6, 162.7, 159.7, 136.7, 136.67, 131.5, 131.1, 130.0, 126.4, 122.9, 122.8, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 50.8, 49.2, 47.1, 42.3, 27.3, 26.9, 23.3, 10.9 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
2968,
2844,
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1509,
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] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
9530df0cf7d25fef7dc7 | [
2976,
2840,
1738,
1645,
1509,
1455,
1328,
1245,
1155,
1028,
838,
746
] | experimental | 11.08 (s, 1H), 9.17 (s, 1H), 7.83 (s, 1H), 7.77 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.33 (d, J = 8.0 Hz, 1H), 7.14 (m, 3H), 7.04 (s, 1H), 6.94 (d, J = 8.8 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.17 (m, 4H), 4.08 (m, 2H), 3.74 (s, 3H), 3.52 (m, 1H), 3.28 (m, 2H), 3.06 (m, 1H), 2.11 (m, 2H), 1.77 (m, 2H), 1.27... | 165.6, 162.7, 159.7, 136.7, 136.65, 131.5, 131.1, 130.0, 126.4, 122.9, 122.8, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.2, 49.1, 47.1, 42.4, 31.8, 27.3, 26.9, 19.3, 13.8 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
2979,
2838,
1738,
1651,
1509,
1453,
1328,
1247,
1156,
1028,
837,
746
] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
86b7bb2a0aee9dd0a050 | [
2969,
2841,
1738,
1645,
1608,
1509,
1454,
1327,
1245,
1217,
1155,
1031,
840,
743
] | experimental | 11.08 (s, 1H), 9.09 (s, 1H), 7.80 (s, 1H), 7.68 (s, 1H), 7.52 (d, J = 7.9 Hz, 1H), 7.32 (d, J = 8.1 Hz, 1H), 7.14 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.7 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.16 (t, J = 7.1 Hz, 2H), 4.08 (d, J = 17.5 Hz, 1H), 3.85 (s, 3H), 3.74 (s, 3H), 3.54 (m, 1H), 3.26 (m, 2H), 3.07 (m... | 165.6, 162.7, 159.7, 137.2, 136.7, 131.5, 131.1, 130.0, 126.4, 124.0, 122.7, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.3, 47.0, 42.4, 36.2, 27.3, 27.0 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
2976,
2840,
1738,
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1509,
1455,
1328,
1245,
1155,
1028,
838,
746
] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
fbbac6dd7a4dce333f2c | [
2972,
2842,
1738,
1645,
1608,
1509,
1455,
1328,
1246,
1156,
1027,
836,
745
] | experimental | 11.08 (s, 1H), 9.16 (s, 1H), 7.82 (s, 1H), 7.78 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.1 Hz, 1H), 7.14 (m, 3H), 7.05 (m, 1H), 6.95 (d, J = 8.7 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.17 (m, 4H), 4.08 (m, 2H), 3.74 (s, 3H), 3.53 (m, 1H), 3.26 (m, 2H), 3.07 (m, 1H), 2.11 (m, 2H), 1.43 (t, J = 7.3 H... | 165.6, 162.7, 159.7, 136.7, 136.4, 131.5, 131.1, 130.0, 126.4, 122.9, 122.5, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.2, 47.1, 44.7, 42.4, 27.3, 26.9, 15.5 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
2969,
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1031,
840,
743
] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
051a0c87c9bb21ffa4bf | [
2977,
2839,
1740,
1649,
1508,
1457,
1329,
1247,
1155,
1027,
837,
745
] | experimental | 11.08 (s, 1H), 9.16 (s, 1H), 7.83 (s, 2H), 7.77 (s, 1H), 7.51 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.0 Hz, 1H), 7.14 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.6 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.5 Hz, 1H), 4.12 (m, 6H), 3.74 (s, 3H), 3.53 (m, 1H), 3.28 (m, 2H), 3.07 (m, 1H), 2.11 (m, 2H), 1.81 (m, 2H), 0.87 (t, J = 7.3 H... | 165.6, 162.7, 159.7, 136.7, 136.67, 131.5, 131.1, 130.0, 126.4, 122.9, 122.8, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 50.8, 49.2, 47.1, 42.3, 27.3, 26.9, 23.3, 10.9 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
2972,
2842,
1738,
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1608,
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1027,
836,
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] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
833597e9bb62933df022 | [
2977,
2841,
1738,
1646,
1509,
1455,
1329,
1245,
1156,
1027,
840,
745
] | experimental | 11.08 (s, 1H), 9.17 (s, 1H), 7.83 (s, 1H), 7.77 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.33 (d, J = 8.0 Hz, 1H), 7.13 (m, 3H), 7.04 (s, 1H), 6.94 (d, J = 8.8 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.18 (m, 4H), 4.07 (m, 2H), 3.74 (s, 3H), 3.54 (m, 1H), 3.28 (m, 2H), 3.07 (m, 1H), 2.11 (m, 2H), 1.77 (m, 2H), 1.27... | 165.6, 162.7, 159.7, 136.7, 136.64, 131.5, 131.1, 130.0, 126.4, 122.9, 122.8, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.2, 49.1, 47.1, 42.4, 31.8, 27.3, 26.9, 19.3, 13.8 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 | [
2977,
2839,
1740,
1649,
1508,
1457,
1329,
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1155,
1027,
837,
745
] | true | false | false | false | 10.3390/molecules31101563 | pmc_v4 | null | null | null | null | [] |
GRIAOTYTOVYGTM-VMPITWQZSA-N | [
3300.4,
1759.4,
1730.3,
1654.1
] | experimental | 8.18 (t, J = 5.7 Hz, 1H), 8.07 (d, J = 9.6 Hz, 1H), 7.90 (d, J = 2.1 Hz, 1H), 7.81 (dd, J = 8.7, 2.1 Hz, 1H), 7.46 (d, J = 13.3 Hz, 1H), 7.44 (d, J = 6.1 Hz, 1H), 6.62 (d, J = 15.8 Hz, 1H), 6.54 (d, J = 9.6 Hz, 1H), 3.59 (s, 3H), 3.20 (dd, J = 12.7, 6.8 Hz, 2H), 2.36 (t, J = 7.4 Hz, 2H), 1.72 (quint, J = 7.2 Hz, 2H) | 173.1, 164.7, 159.7, 153.9, 144.0, 137.0, 131.4, 130.6, 127.6, 122.8, 119.0, 117.0, 116.8, 51.3, 38.0, 30.7, 24.5 | COC(=O)CCCNC(=O)/C=C/c1ccc2oc(=O)ccc2c1 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | GRIAOTYTOVYGTM-VMPITWQZSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 | [
3300,
1759,
1730,
1654
] | false | false | false | false | 10.3390/ijms27104443 | pmc_v4 | B | v1 | true | null | [] |
XTGGOXHFTQWUJB-PXYYCUNGSA-N | [
3378.7,
1734,
1718.4,
1670.7,
1623.3
] | experimental | 8.58 (d, J = 7.5 Hz, 1H), 8.07 (d, J = 9.6 Hz, 1H), 7.92 (d, J = 1.7 Hz, 1H), 7.83 (dd, J = 8.6, 1.9 Hz, 1H), 7.50 (d, J = 15.8 Hz, 1H), 7.45 (d, J = 8.6 Hz, 1H), 6.71 (d, J = 15.8 Hz, 1H), 6.54 (d, J = 9.6 Hz, 1H), 4.42 (td, J = 8.3, 5.7 Hz, 1H), 3.65 (s, 3H), 3.59 (s, 3H), 2.44-2.41 (m, 2H), 2.09-2.02 (m, 1H), 1.94-1... | 172.5, 172.1, 165.0, 159.7, 154.1, 144.0, 138.1, 131.2, 130.7, 127.9, 121.9, 119.1, 117.1, 116.8, 68.0, 51.4, 29.7, 26.2 | COC(=O)CC[C@H](NC(=O)/C=C/c1ccc2oc(=O)ccc2c1)C(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C] | XTGGOXHFTQWUJB-PXYYCUNGSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 | [
3378,
1734,
1718,
1670,
1623
] | false | false | false | false | 10.3390/ijms27104443 | pmc_v4 | B | v1 | true | null | [] |
HWXOPMYKJJTEGI-UHFFFAOYSA-N | [
3382,
1748.8,
1713.5,
1678.3
] | experimental | 7.66 (d, J = 9.5 Hz, 1H), 7.31 (d, J = 9.1 Hz, 1H), 7.18 (dd, J = 9.1, 3.0 Hz, 1H), 7.05 (s, 1H), 6.99 (d, J = 2.9 Hz, 1H), 6.46 (d, J = 9.6 Hz, 1H), 4.58 (s, 2H), 4.24 (q, J = 7.1 Hz, 2H), 4.13 (d, J = 5.4 Hz, 2H), 1.30 (t, J = 7.2 Hz, 3H) | 169.6, 168.0, 160.1, 154.0, 148.3, 144.0, 120.0, 119.1, 117.4, 116.8, 112.1, 95.7, 67.3, 60.5, 14.1 | CCOC(=O)CNC(=O)COc1ccc2oc(=O)ccc2c1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | HWXOPMYKJJTEGI-UHFFFAOYSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 | [
3382,
1748,
1713,
1678
] | false | false | false | false | 10.3390/ijms27104443 | pmc_v4 | B | v1 | true | null | [] |
SCHKNKQGHJPQEK-UHFFFAOYSA-N | [
3375.7,
1742.5,
1717.4,
1668.4
] | experimental | 7.66 (d, J = 9.6 Hz, 1H), 7.31 (d, J = 9.1 Hz, 1H), 7.17 (dd, J = 9.1, 2.9 Hz, 1H), 6.95 (d, J = 2.8 Hz, 1H), 6.81 (s, 1H), 6.46 (d, J = 9.6 Hz, 1H), 4.51 (s, 2H), 3.67 (s, 3H), 3.41 (q, J = 6.6 Hz, 2H), 2.38 (t, J = 7.1 Hz, 2H), 1.90 (quint, J = 7.0 Hz, 2H) | 173.8, 167.8, 160.9, 153.8, 149.4, 143.0, 120.0, 119.5, 118.4, 117.7, 111.3, 68.0, 51.9, 38.7, 31.6, 24.6 | COC(=O)CCCNC(=O)COc1ccc2oc(=O)ccc2c1 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | SCHKNKQGHJPQEK-UHFFFAOYSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 | [
3375,
1742,
1717,
1668
] | false | false | false | false | 10.3390/ijms27104443 | pmc_v4 | B | v1 | true | null | [] |
LEEGCKJENZGUSM-ZDUSSCGKSA-N | [
3349,
1751.9,
1702.4,
1674.9
] | experimental | 7.65 (d, J = 9.6 Hz, 1H), 7.31 (d, J = 8.1 Hz, 1H), 7.28 (d, J = 9.1 Hz, 1H), 7.18 (dd, J = 9.0, 2.8 Hz, 1H), 6.98 (d, J = 2.8 Hz, 1H), 6.43 (d, J = 9.5 Hz, 1H), 4.68 (td, J = 7.9, 5.1 Hz, 1H), 4.53 (d, J = 2.1 Hz, 2H), 3.75 (s, 3H), 3.63 (s, 3H), 2.45-2.35 (m, 2H), 2.32-2.21 (m, 1H), 2.10-2.00 (m, 1H) | 173.3, 171.8, 167.8, 160.7, 153.7, 149.4, 143.00, 120.0, 119.5, 118.4, 117.6, 111.6, 68.0, 52.8, 52.0, 51.5, 30.1, 27.1 | COC(=O)CC[C@H](NC(=O)COc1ccc2oc(=O)ccc2c1)C(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C] | LEEGCKJENZGUSM-ZDUSSCGKSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 | [
3349,
1751,
1702,
1674
] | false | false | false | false | 10.3390/ijms27104443 | pmc_v4 | B | v1 | true | null | [] |
YKMFIZBSSXOYQB-UHFFFAOYSA-N | [
3391.2,
1748.2,
1717.4,
1673.8
] | experimental | 7.63 (d, J = 9.5 Hz, 1H), 7.41 (d, J = 8.6 Hz, 1H), 7.13 (s, 1H), 6.88 (dd, J = 8.6, 2.4 Hz, 1H), 6.83 (d, J = 2.3 Hz, 1H), 6.26 (d, J = 9.5 Hz, 1H), 4.57 (s, 2H), 4.21 (d, J = 7.1 Hz, 2H), 4.11 (d, J = 5.5 Hz, 2H), 1.26 (t, J = 7.1 Hz, 3H) | 169.4, 167.4, 160.8, 160.1, 155.7, 143.2, 129.3, 114.2, 113.8, 112.3, 102.5, 67.5, 61.8, 41.0, 14.2 | CCOC(=O)CNC(=O)COc1ccc2ccc(=O)oc2c1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | YKMFIZBSSXOYQB-UHFFFAOYSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 | [
3391,
1748,
1717,
1673
] | false | false | false | false | 10.3390/ijms27104443 | pmc_v4 | B | v1 | true | null | [] |
GXAVTISPOKGMJD-UHFFFAOYSA-N | [
3386,
1732,
1708.9,
1669.4
] | experimental | 7.65 (d, J = 9.5 Hz, 1H), 7.44 (d, J = 8.4 Hz, 1H), 6.91 (d, J = 2.3 Hz, 1H), 6.88 (s, 1H), 6.84 (s, 1H), 6.30 (d, J = 9.5 Hz, 1H), 4.54 (s, 2H), 3.68 (s, 3H), 3.42 (dd, J = 12.9, 6.6 Hz, 2H), 2.39 (t, J = 7.0 Hz, 2H), 1.91 (quint, J = 6.9 Hz, 2H) | 173.7, 167.2, 160.8, 160.1, 155.5, 143.2, 129.2, 113.9, 113.5, 112.1, 102.4, 67.4, 51.7, 38.6, 31.4, 24.4 | COC(=O)CCCNC(=O)COc1ccc2ccc(=O)oc2c1 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | GXAVTISPOKGMJD-UHFFFAOYSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 | [
3386,
1732,
1708,
1669
] | false | false | false | false | 10.3390/ijms27104443 | pmc_v4 | B | v1 | true | null | [] |
WENAAWLQKCBRSL-ZDUSSCGKSA-N | [
3321.9,
1745.4,
1711.8,
1689.5,
1675.5
] | experimental | 7.61 (d, J = 9.5 Hz, 1H), 7.39 (d, J = 8.4 Hz, 2H), 6.88 (dd, J = 8.6, 1.7 Hz, 1H), 6.83 (s, 1H), 6.23 (d, J = 9.5 Hz, 1H), 4.64 (dd, J = 12.9, 7.8 Hz, 1H), 4.53 (s, 2H), 3.71 (s, 3H), 3.61 (s, 3H), 2.42-2.32 (m, 2H), 2.27-2.20 (m, 1H), 2.08-1.99 (m, 1H) | 173.3, 171.7, 167.3, 160.8, 160.1, 155.6, 143.2, 129.2, 114.0, 113.7, 112.4, 102.4, 67.3, 52.7, 51.9, 51.5, 30.0, 26.8 | COC(=O)CC[C@H](NC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C] | WENAAWLQKCBRSL-ZDUSSCGKSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 | [
3321,
1745,
1711,
1689,
1675
] | false | false | false | false | 10.3390/ijms27104443 | pmc_v4 | B | v1 | true | null | [] |
LAQNPXIMWPYZGM-UHFFFAOYSA-N | [
3424,
3208,
3140,
2967,
1748,
1629,
1508,
1387,
1223,
1123,
1081,
927,
789
] | experimental | 8.793 (d, J = 2.4 Hz, 1H, NH), 7.985 (d, J = 9.2 Hz, 1H, Ar-H), 7.836 (d, J = 8.0 Hz, 1H, Ar-H), 7.536-7.444 (m, 4H, Ar-H), 6.763 (d, J = 8.8 Hz, 2H, Ar-H), 6.303 (d, J = 8.8 Hz, 2H, Ar-H), 6.270 (d, J = 2.4 Hz, 1H, CH), 3.810 (s, 3H, OCH3) | null | COc1ccc(C2NC(=O)Oc3ccc4ccccc4c32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | LAQNPXIMWPYZGM-UHFFFAOYSA-N | true | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 | [
3424,
3208,
3140,
2967,
1748,
1629,
1508,
1387,
1223,
1123,
1081,
927,
789
] | false | false | false | false | 10.1039/d5ra08594b | pmc_v4 | C | v1 | null | null | [] |
FEIPGAPQQDWPTM-UHFFFAOYSA-N | [
3429,
3244,
3141,
1736,
1629,
1514,
1389,
1226,
1180,
1027,
988,
830,
744
] | experimental | 8.910 (d, J = 1.6 Hz, 1H, NH), 8.028 (d, J = 9.2 Hz, 1H, Ar-H), 7.968 (d, J = 8.0 Hz, 1H, Ar-H), 7.704 (d, J = 2.0 Hz, 1H, Ar-H), 7.536-7.451 (m, 3H, Ar-H), 7.397-7.360 (m, 2H, Ar-H), 7.233 (d, J = 8.4 Hz, 1H, Ar-H), 6.517 (d, J = 2.4 Hz, 1H, CH) | null | null | null | null | false | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 | [
3224,
3147,
2953,
2839,
1735,
1606,
1510,
1388,
1250,
1174,
1027,
923,
825,
747
] | false | false | false | false | 10.1039/d5ra08594b | pmc_v4 | X | null | null | null | [] |
YPLPAQNAPZINLA-UHFFFAOYSA-N | [
3416,
3235,
3135,
2950,
1722,
1393,
1225,
1120,
823,
748
] | experimental | 8.750 (d, J = 2.8 Hz, 1H, NH), 7.885 (d, J = 8.8 Hz, 1H, Ar-H), 7.601 (d, J = 8.0 Hz, 1H, Ar-H), 7.389-7.301 (m, 3H, Ar-H), 7.240-7.140 (m, 3H, Ar-H), 6.951 (d, J = 8.8 Hz, 1H, Ar-H), 6.282 (d, J = 3.2 Hz, 1H, CH) | null | null | null | null | false | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 | [
3429,
3244,
3141,
1736,
1629,
1514,
1389,
1226,
1180,
1027,
988,
830,
744
] | false | false | false | false | 10.1039/d5ra08594b | pmc_v4 | X | null | null | null | [] |
FKNRPQTZSOXZHG-UHFFFAOYSA-N | [
3220,
3150,
2952,
2800,
1734,
1609,
1518,
1387,
1219,
1173,
916,
817,
740
] | experimental | 8.702 (d, J = 2.8 Hz, 1H, NH), 7.973-7.927 (m, 2H, Ar-H), 7.797 (d, J = 8.0 Hz, 1H, Ar-H), 7.493-7.419 (m, 2H, Ar-H), 7.359 (d, J = 9.2 Hz, 1H, Ar-H), 7.093 (d, J = 8.8 Hz, 2H, Ar-H), 6.633 (d, J = 8.8 Hz, 2H, Ar-H), 6.042 (d, J = 2.8 Hz, 1H, CH), 2.820 (s, 6H, CH3) | null | CN(C)c1ccc(C2NC(=O)Oc3ccc4ccccc4c32)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | FKNRPQTZSOXZHG-UHFFFAOYSA-N | true | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 | [
3416,
3235,
3135,
2950,
1722,
1393,
1225,
1120,
823,
748
] | false | false | false | false | 10.1039/d5ra08594b | pmc_v4 | C | v1 | null | null | [] |
ITNVIMVXNALUDU-UHFFFAOYSA-N | [
3429,
3226,
3148,
2948,
1734,
1515,
1393,
1227,
1135,
1025,
926,
812,
742
] | experimental | 8.786 (d, J = 2.4 Hz, 1H, NH), 7.987 (d, J = 8.8 Hz, 1H, Ar-H), 7.949 (d, J = 7.6 Hz, 1H, Ar-H), 7.821 (d, J = 8.0 Hz, 1H, Ar-H), 7.510-7.431 (m, 2H, Ar-H), 7.377 (d, J = 8.8 Hz, 1H, Ar-H), 7.07 (d, J = 1.6 Hz, 1H, Ar-H), 6.838 (d, J = 8.4 Hz, 1H, Ar-H), 6.615 (dd, J1 = 8.4 Hz, J2 = 2.0 Hz, 1H, Ar-H), 6.135 (d, J = 3.2... | null | null | null | null | false | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 | [
3220,
3150,
2952,
2800,
1734,
1609,
1518,
1387,
1219,
1173,
916,
817,
740
] | false | false | false | false | 10.1039/d5ra08594b | pmc_v4 | X | null | null | null | [] |
QTAFRWDOBYKWGU-UHFFFAOYSA-N | [
3031,
2949,
2831,
1543,
1519,
1500,
1483,
1352,
1250,
1051,
1025,
913,
834,
826,
746,
735,
670,
549
] | experimental | 3.83 (s, 3H, OCH3), 5.30 (s, 2H, OCH2), 5.87-5.91 (m, 1H, 4-H), 6.95-6.97 (m, 2H, NPh 3,5-H), 7.32-7.35 (m, 1H, CPh 4-H), 7.36-7.42 (m, 2H, CPh 3,5-H), 7.46-7.50 (m, 2H, CPh 2,6-H), 7.50-7.54 (m, 2H, NPh 2,6-H), 7.61-7.64 (m, 1H, 5-H) | 55.7 (OCH3), 71.0 (OCH2), 93.3 (C-4), 114.6 (NPh C-3,5), 119.8 (NPh C-2,6), 127.8 (C-5), 128.1 (CPh C-4), 128.2 (CPh 2,6), 128.6 (CPh C-3,5), 134.2 (NPh C-1), 137.2 (CPh C-1), 157.6 (NPh C-4), 164.2 (C-3) | COc1ccc(-n2ccc(OCc3ccccc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | QTAFRWDOBYKWGU-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3031,
2949,
2831,
1543,
1519,
1500,
1483,
1352,
1250,
1051,
1025,
913,
834,
826,
746,
735,
670,
549
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
IELDQEVJJMAYCR-UHFFFAOYSA-N | [
3139,
2926,
1553,
1539,
1490,
1488,
1391,
1361,
1234,
1211,
1065,
1036,
1029,
836,
756,
745,
733,
695,
612
] | experimental | 5.30 (s, 2H, CH2), 5.89-5.93 (m, 1H, 4-H), 7.06-7.14 (m, 2H, NPh 3,5-H), 7.29-7.35 (m, 1H, CPh 4-H), 7.35-7.42 (m, 2H, CPh 3,5-H), 7.46-7.51 (m, 2H, CPh 2,6-H), 7.53-7.59 (m, 2H, NPh 2,6-H), 7.63-7.67 (m, 1H, 5-H) | 71.0 (CH2), 94.2 (C-4), 116.2 (d, 2JC,F = 22.9 Hz, NPh C-3,5), 119.6 (d, 3JC,F = 8.2 Hz, NPh C-2,6), 127.9 (C-5), 128.14 (CPh C-2,6), 128.18 (CPh C-4), 128.6 (CPh C-3,5), 136.7 (d, 4JC,F = 2.7 Hz, NPh C-1), 137.0 (CPh C-1), 160.5 (d, 1JC,F = 244.5 Hz, NPh C-4), 164.4 (C-3) | Fc1ccc(-n2ccc(OCc3ccccc3)n2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | IELDQEVJJMAYCR-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3139,
2926,
1553,
1539,
1490,
1488,
1391,
1361,
1234,
1211,
1065,
1036,
1029,
836,
756,
745,
733,
695,
612
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
UNHWVLWFYAWCCU-UHFFFAOYSA-N | [
3035,
2960,
2892,
1737,
1614,
1598,
1548,
1501,
1480,
1458,
1356,
1265,
1237,
1187,
1026,
981,
951,
844,
761,
751,
735,
696,
522
] | experimental | 5.33 (s, 2H, CH2), 5.95 (d, 3J = 2.6 Hz, 1H, 4-H), 6.88-6.92 (m, 1H, NPh 4-H), 7.33-7.36 (m, 3H, CPh 3,4,5-H), 7.39-7.41 (m, 3H, NPh 2,5,6-H), 7.49-7.51 (m, 2H, CPh 2,6-H), 7.73 (d, 3J = 2.6 Hz, 1H, 5-H) | 71.0 (CH2), 95.0 (C-4), 105.6 (d, 2JC,F = 26.4 Hz, NPh C-2), 112.0 (d, 2JC,F = 21.4 Hz, NPh C-4), 112.8 (d, 4JC,F = 2.8 Hz, NPh C-6), 128.0 (CPh C-4), 128.21 (CPh C-2,6), 128.22 (5JC,F = 2.6 Hz, C-5), 128.6 (CPh C-3,5), 130.7 (d, 3JC,F = 9.2 Hz, NPh C-5), 137.0 (CPh C-1), 141.7 (d, 3JC,F = 7.9 Hz, NPh C-1), 163.5 (d, 1... | Fc1cccc(-n2ccc(OCc3ccccc3)n2)c1 | [F][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][=C][Ring2][Ring1][Ring1] | UNHWVLWFYAWCCU-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3035,
2960,
2892,
1737,
1614,
1598,
1548,
1501,
1480,
1458,
1356,
1265,
1237,
1187,
1026,
981,
951,
844,
761,
751,
735,
696,
522
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
ZOPGSARJMVDLGL-UHFFFAOYSA-N | [
3008,
2978,
2940,
2864,
1692,
1646,
1469,
1404,
1367,
1302,
1265,
1211,
1152,
931,
771,
525
] | experimental | 5.31 (s, 2H, CH2), 5.94 (d, J = 2.6 Hz, 1H, 4-H), 7.14-7.22 (m, 3H, NPh 3,4,5-H), 7.31-7.34 (m, 1H, CPh 4-H), 7.37-7.40 (m, 2H, CPh 3,5-H), 7.47-7.50 (m, 2H, CPh 2,6-H), 7.84 (d, 3J = 2.6 Hz, 1H, 5-H), 7.87-7.90 (m, 1H, NPh 6-H) | 71.0 (CH2), 94.4 (d, 5JC,F = 2.4 Hz, C-4), 116.8 (d, 2JC,F = 20.4 Hz, NPh C-3), 123.3 (CPh C-4), 125.0 (d, 4JC,F = 3.6 Hz, NPh C-5), 126.3 (d, 3JC,F = 7.8 Hz, NPh C-6), 128.15 (CPh C-2,6), 128.16 (d, 4JC,F = 1.7 Hz, C-5), 128.5 (d, 2JC,F = 8.9 Hz, NPh C-1), 128.6 (CPh C-3,5), 132.6 (d, 3J = 12.4 Hz, NPh C-4), 137.0 (CP... | Fc1ccccc1-n1ccc(OCc2ccccc2)n1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | ZOPGSARJMVDLGL-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3008,
2978,
2940,
2864,
1692,
1646,
1469,
1404,
1367,
1302,
1265,
1211,
1152,
931,
771,
525
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
FDVOTMNIBPJMGZ-UHFFFAOYSA-N | [
3098,
2820,
1667,
1558,
1506,
1364,
1225,
1204,
1010,
817,
735
] | experimental | 2.39 (s, 3H, CH3), 5.44 (s, 2H, CH2), 7.23-7.29 (m, 2H, NPh 3,5-H), 7.32-7.38 (m, 1H, CPh 4-H), 7.38-7.44 (m, 2H, CPh 3,5-H), 7.49-7.55 (m, 4H, NPh 2,6-H, CPh 2,6-H), 8.22 (s, 1H, 5-H), 9.87 (s, 1H, CHO) | 21.1 (CH3), 71.2 (CH2), 111.3 (C-4), 118.9 (NPh C-2,6), 128.3 (CPh C-2,6), 128.4 (CPh C-4), 128.6 (CPh C-3,5), 129.2 (C-5), 130.2 (NPh C-3,5), 136.3 (CPh C-1), 136.9 (NPh C-1), 137.4 (NPh C-4), 163.7 (C-3), 183.4 (CHO) | Cc1ccc(-n2cc(C=O)c(OCc3ccccc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][Branch1][Ring1][C][=O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | FDVOTMNIBPJMGZ-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3098,
2820,
1667,
1558,
1506,
1364,
1225,
1204,
1010,
817,
735
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
SISNHOYTMIQUEY-UHFFFAOYSA-N | [
3093,
3034,
2835,
1662,
1557,
1520,
1505,
1497,
1359,
1249,
1212,
1202,
829,
627
] | experimental | 3.85 (s, 3H, CH3), 5.43 (s, 2H, CH2), 6.95-7.00 (m, 2H, NPh 3,5-H), 7.33-7.37 (m, 1H, CPh 4-H), 7.39-7.43 (m, 2H, CPh 3,5-H), 7.50-7.53 (m, 2H, CPh 2,6-H), 7.54-7.57 (m, 2H, NPh 2,6-H), 8.16 (s, 1H, 5-H), 9.86 (s, 1H, CHO) | 55.7 (CH3), 71.2 (CH2), 111.2 (C-4), 114.8 (NPh C-3,5), 120.6 (NPh C-2,6), 128.3 (CPh C-2,6), 128.4 (CPh C-4), 128.6 (CPh C-3,5), 129.2 (C-5), 132.8 (NPh C-1), 136.3 (CPh C-1), 158.9 (NPh C-4), 163.7 (C-3), 183.4 (CHO) | COc1ccc(-n2cc(C=O)c(OCc3ccccc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][Branch1][Ring1][C][=O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | SISNHOYTMIQUEY-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3093,
3034,
2835,
1662,
1557,
1520,
1505,
1497,
1359,
1249,
1212,
1202,
829,
627
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
WHJXWIFIOUCXAN-UHFFFAOYSA-N | [
3128,
3097,
2963,
2954,
2916,
1662,
1559,
1519,
1505,
1495,
1454,
1357,
1297,
1226,
1218,
1205,
836,
830,
696
] | experimental | 5.44 (s, 2H, CH2), 7.14-7.20 (m, 2H, NPh 3,5-H), 7.34-7.38 (m, 1H, CPh 4-H), 7.39-7.43 (m, 2H, CPh 3,5-H), 7.49-7.54 (m, 2H, CPh 2,6-H), 7.60-7.65 (m, 2H, NPh 2,6-H), 8.20 (s, 1H, 5-H), 9.88 (s, 1H, CHO) | 71.3 (CH2), 111.7 (C-4), 116.6 (d, 2JC,F = 23.2 Hz, NPh C-3,5), 120.8 (d, 3JC,F = 8.4 Hz, NPh C-2,6), 128.3 (CPh C-2,6), 128.5 (CPh C-4), 128.7 (CPh C-3,5), 129.5 (C-5), 135.5 (d, 4JC,F = 3.0 Hz, NPh C-1), 136.2 (CPh C-1), 161.6 (d, 1JC,F = 247.7 Hz, NPh C-4), 163.8 (C-3), 183.4 (CHO) | O=Cc1cn(-c2ccc(F)cc2)nc1OCc1ccccc1 | [O][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | WHJXWIFIOUCXAN-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3128,
3097,
2963,
2954,
2916,
1662,
1559,
1519,
1505,
1495,
1454,
1357,
1297,
1226,
1218,
1205,
836,
830,
696
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
OMYGRZQWIGGCRB-UHFFFAOYSA-N | [
3102,
3072,
2850,
1662,
1605,
1565,
1509,
1451,
1362,
1264,
1234,
1195,
877,
743,
733,
674,
458
] | experimental | 5.43 (s, 2H, CH2), 6.99-7.02 (m, 1H, NPh 4-H), 7.33-7.36 (m, 1H, CPh 4-H), 7.38-7.45 (m, 5H, CPh 3,5-H, NPh 2,5,6-H), 7.50-7.52 (m, 2H, CPh 2,6-H), 8.25 (s, 1H, 5-H), 9.87 (s, 1H, CHO) | 71.3 (CH2), 106.8 (d, 2JC,F = 26.5 Hz, NPh C-2), 112.0 (C-4), 113.8 (d, 4JC,F = 3.2 Hz, NPh C-6), 114.0 (d, 2JC,F = 21.3 Hz, NPh C-4), 128.3 (CPh C-2,6), 128.5 (CPh C-4), 128.6 (CPh C-3,5), 129.6 (C-5), 131.0 (d, 3JC,F = 9.1 Hz, NPh C-5), 136.1 (CPh C-1), 140.4 (d, 3JC,F = 10.2 Hz, NPh C-1), 163.3 (d, 1JC,F = 247.3 Hz,... | O=Cc1cn(-c2cccc(F)c2)nc1OCc1ccccc1 | [O][=C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | OMYGRZQWIGGCRB-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3102,
3072,
2850,
1662,
1605,
1565,
1509,
1451,
1362,
1264,
1234,
1195,
877,
743,
733,
674,
458
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
RYZDBJJCBZBRJX-UHFFFAOYSA-N | [
3069,
3033,
2965,
2948,
2821,
1681,
1561,
1501,
1454,
1361,
1230,
1208,
1199,
1112,
978,
968,
940,
756,
739,
697,
612
] | experimental | 5.44 (s, 2H, CH2), 7.22-7.31 (m, 3H, NPh 3,4,5-H), 7.34-7.37 (m, 1H, CPh 4-H), 7.39-7.42 (m, 2H, CPh 3,5-H), 7.50-7.53 (m, 2H, CPh 2,6-H), 7.89 (m, 1H, NPh 6-H), 8.37 (d, J = 1.8 Hz, 1H, 5-H), 9.89 (s, 1H, CHO) | 71.3 (CH2), 111.8 (d, 5JC,F = 1.9 Hz, C-4), 117.1 (d, 2JC,F = 20.2 Hz, NPh C-3), 124.0 (C-5), 125.2 (d, 4JC,F = 3.7 Hz, NPh C-5), 127.3 (d, 2JC,F = 8.5 Hz, NPh C-1), 128.3 (CPh C-2,6), 128.4 (d, 3JC,F = 7.9 Hz, NPh C-6), 128.5 (CPh C-4), 128.7 (CPh C-3,5), 134.5 (d, 3JC,F = 12.3 Hz, NPh C-4), 136.2 (CPh C-1), 153.6 (d,... | O=Cc1cn(-c2ccccc2F)nc1OCc1ccccc1 | [O][=C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | RYZDBJJCBZBRJX-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3069,
3033,
2965,
2948,
2821,
1681,
1561,
1501,
1454,
1361,
1230,
1208,
1199,
1112,
978,
968,
940,
756,
739,
697,
612
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
HDCYZMAOUCHULR-UHFFFAOYSA-N | [
3107,
3039,
2950,
2852,
2707,
2574,
1681,
1601,
1587,
1537,
1524,
1319,
1220,
812
] | experimental | 2.40 (s, 3H, CH3), 7.23-7.27 (m, 2H, Ph 3,5-H), 7.49-7.56 (m, 2H, Ph 2,6-H), 8.12 (s, 1H, 5-H), 9.89 (s, 1H, CHO) | 21.1 (CH3), 109.8 (C-4), 119.3 (Ph C-2,6), 129.6 (C-5), 130.3 (Ph C-3,5), 136.6 (Ph C-1), 137.9 (Ph C-4), 163.7 (C-3), 186.0 (CHO) | Cc1ccc(-n2cc(C=O)c(O)n2)cc1 | [C][C][=C][C][=C][Branch1][#C][N][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=N][Ring1][Branch2][C][=C][Ring1][=C] | HDCYZMAOUCHULR-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3107,
3039,
2950,
2852,
2707,
2574,
1681,
1601,
1587,
1537,
1524,
1319,
1220,
812
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
IRLCWYFFWOFFEZ-UHFFFAOYSA-N | [
3272,
3122,
2962,
1658,
1574,
1517,
1498,
1459,
1428,
1304,
1252,
1177,
1169,
1042,
1024,
828,
794
] | experimental | 3.85 (s, 1H, CH3), 6.96-7.01 (m, 2H, Ph 3,5-H), 7.53-7.59 (m, 2H, Ph 2,6-H), 8.06 (s, 1H, 5-H), 8.59-9.25 (br s, 1H, OH), 9.89 (s, 1H, CHO) | 55.7 (OCH3), 109.6 (C-4), 114.9 (Ph C-3,5), 121.0 (Ph C-2,6), 129.5 (C-5), 132.5 (Ph C-1), 159.2 (Ph C-4), 163.7 (C-3), 186.1 (CHO) | COc1ccc(-n2cc(C=O)c(O)n2)cc1 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=N][Ring1][Branch2][C][=C][Ring1][=C] | IRLCWYFFWOFFEZ-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3272,
3122,
2962,
1658,
1574,
1517,
1498,
1459,
1428,
1304,
1252,
1177,
1169,
1042,
1024,
828,
794
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
SCJSZPTVJZRBDE-UHFFFAOYSA-N | [
3102,
3077,
1673,
1594,
1539,
1521,
1316,
1223,
1156,
827
] | experimental | 7.12-7.22 (m, 2H, Ph 3,5-H), 7.61-7.68 (m, 2H, Ph 2,6-H), 8.11 (s, 1H, 5-H), 8.30-9.12 (br s, 1H, OH), 9.91 (s, 1H, CHO) | 110.0 (C-4), 116.7 (d, 2JC,F = 23.2 Hz, Ph C-3,5), 121.3 (d, 3JC,F = 8.6 Hz, Ph C-2,6), 129.8 (C-5), 135.3 (d, 4JC,F = 2.9 Hz, Ph C-1), 161.9 (d, 1JC,F = 284.4 Hz, Ph C-4), 163.7 (C-3), 186.2 (CHO) | O=Cc1cn(-c2ccc(F)cc2)nc1O | [O][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][O] | SCJSZPTVJZRBDE-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3102,
3077,
1673,
1594,
1539,
1521,
1316,
1223,
1156,
827
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
MLWQETHMPNQDDU-UHFFFAOYSA-N | [
3103,
2949,
1673,
1590,
1522,
1503,
1451,
1317,
1259,
1243,
1222,
1156,
828,
812,
722,
646,
608,
506
] | experimental | 7.04-7.08 (m, 1H, Ph 4-H), 7.26 (s, 1H, Ph 2-H), 7.44-7.46 (m, 2H, Ph 5,6-H), 8.18 (s, 1H, 5-H), 8.69-8.86 (br s, 1H, OH), 9.92 (s, 1H, CHO) | 107.3 (d, 2JC,F = 26.6 Hz, Ph C-2), 110.3 (C-4), 114.4 (d, 4JC,F = 3.2 Hz, Ph C-6), 114.7 (d, 2JC,F = 21.1 Hz, Ph C-4), 129.9 (C-5), 131.2 (d, 3JC,F = 9.1 Hz, Ph C-5), 140.3 (d, 3JC,F = 10.1 Hz, Ph C-1), 163.4 (d, 1JC,F = 247.9 Hz, Ph C-3), 163.7 (C-3), 186.3 (CHO) | O=Cc1cn(-c2cccc(F)c2)nc1O | [O][=C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][N][O] | MLWQETHMPNQDDU-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3103,
2949,
1673,
1590,
1522,
1503,
1451,
1317,
1259,
1243,
1222,
1156,
828,
812,
722,
646,
608,
506
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
GZQKIVARWCSLOV-UHFFFAOYSA-N | [
3143,
3065,
2947,
2833,
1672,
1583,
1541,
1504,
1453,
1307,
1232,
1194,
1051,
813,
795,
763,
655,
615,
465
] | experimental | 7.24-7.37 (m, 3H, Ph 3,4,5-H), 7.88 (t, 3J = 7.9 Hz, 1H, Ph 6-H), 8.31 (s, 1H, 5-H), 9.91 (s, 1H, CHO) | 110.3 (C-4), 117.1 (d, 2JC,F = 20.4 Hz, Ph C-3), 124.3 (C-5), 125.4 (d, 4JC,F = 3.8 Hz, Ph C-5), 127.0 (d, 2JC,F = 8.5 Hz, Ph C-1), 128.8 (d, 3JC,F = 7.9 Hz, Ph C-6), 134.7 (d, 3JC,F = 12.3 Hz, Ph C-4), 153.7 (d, 1JC,F = 249.3 Hz, Ph C-2), 163.3 (C-3), 186.2 (CHO). MS m/z (%): 207 ([M + H]+, 100) | O=Cc1cn(-c2ccccc2F)nc1O | [O][=C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][N][O] | GZQKIVARWCSLOV-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3143,
3065,
2947,
2833,
1672,
1583,
1541,
1504,
1453,
1307,
1232,
1194,
1051,
813,
795,
763,
655,
615,
465
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
VBINUCPYUOMBBR-UHFFFAOYSA-N | [
3138,
3100,
2924,
2865,
1681,
1557,
1520,
1461,
1429,
1236,
1215,
1136,
885,
603
] | experimental | 2.42 (s, 3H, CH3), 7.28-7.35 (m, 2H, Ph 3,5-H), 7.50-7.58 (m, 2H, Ph 2,6-H), 8.35 (s, 1H, 5-H), 9.91 (s, 1H, CHO) | 21.2 (CH3), 114.6 (C-4), 118.7 (d, 1JC,F = 321.3 Hz, CF3), 119.6 (Ph C-2,6), 130.5 (Ph C-3,5), 130.8 (C-5), 136.1 (Ph C-1), 139.1 (Ph C-4), 152.2 (C-3), 181.1 (CHO) | Cc1ccc(-n2cc(C=O)c(OS(=O)(=O)C(F)(F)F)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=C][Branch1][Ring1][C][=O][C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | VBINUCPYUOMBBR-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3138,
3100,
2924,
2865,
1681,
1557,
1520,
1461,
1429,
1236,
1215,
1136,
885,
603
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
KWNBSYFOCITVOI-UHFFFAOYSA-N | [
3138,
3096,
2946,
2840,
1683,
1556,
1518,
1465,
1427,
1254,
1233,
1175,
1135,
1027,
883,
832,
604
] | experimental | 3.87 (s, 3H, CH3), 6.98-7.04 (m, 2H, Ph 3,5-H), 7.54-7.59 (m, 2H, Ph 2,6-H), 8.29 (s, 1H, 5-H), 9.90 (s, 1H, CHO) | 55.8 (CH3), 114.5 (C-4), 115.0 (Ph C-3,5), 118.77 (d, 1JC,F = 321.5 Hz, CF3), 121.3 (Ph C-2,6), 130.8 (C-5), 131.8 (Ph C-1), 152.1 (C-3), 160.0 (Ph C-4), 181.2 (CHO) | COc1ccc(-n2cc(C=O)c(OS(=O)(=O)C(F)(F)F)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=C][Branch1][Ring1][C][=O][C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | KWNBSYFOCITVOI-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3138,
3096,
2946,
2840,
1683,
1556,
1518,
1465,
1427,
1254,
1233,
1175,
1135,
1027,
883,
832,
604
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
MZGPCWFRQJNIFB-UHFFFAOYSA-N | [
3132,
3093,
3077,
1678,
1557,
1517,
1463,
1434,
1392,
1252,
1229,
1203,
1146,
954,
887,
838,
802,
768,
733,
617,
516
] | experimental | 7.19-7.25 (m, 2H, Ph 3,5-H), 7.63-7.69 (m, 2H, Ph 2,6-H), 8.35 (s, 1H, 5-H), 9.92 (s, 1H, CHO) | 114.9 (C-4), 117.0 (d, 2JC,F = 23.4 Hz, Ph C-3,5), 118.7 (1JC,F = 321.3 Hz, CF3), 121.7 (d, 3JC,F = 8.7 Hz, Ph C-2,6), 131.1 (C-5), 134.6 (d, 4JC,F = 3.1 Hz, NPh C-1), 152.4 (C-3), 162.5 (d, 1J = 249.8 Hz, Ph C-4), 181.0 (CHO) | O=Cc1cn(-c2ccc(F)cc2)nc1OS(=O)(=O)C(F)(F)F | [O][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | MZGPCWFRQJNIFB-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3132,
3093,
3077,
1678,
1557,
1517,
1463,
1434,
1392,
1252,
1229,
1203,
1146,
954,
887,
838,
802,
768,
733,
617,
516
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
NQTVWHWMAVOTKG-UHFFFAOYSA-N | [
3130,
2862,
1606,
1557,
1460,
1432,
1391,
1231,
1222,
1181,
1131,
909,
854,
800,
787,
677,
657,
591,
513
] | experimental | 7.13-7.16 (m, 1H, Ph 4-H), 7.44-7.52 (m, 3H, Ph 2,5,6-H), 8.41 (s, 1H, 5-H), 9.92 (s, 1H, CHO) | 107.7 (d, 2JC,F = 26.7 Hz, Ph C-2), 115.2 (C-4), 114.8 (d, 4JC,F = 3.3 Hz, Ph C-6), 115.9 (d, 2JC,F = 21.1 Hz, Ph C-4), 118.8 (q, 1JC,F = 321.3 Hz, CF3), 131.2 (C-5), 131.5 (d, 3JC,F = 9.0 Hz, Ph C-5), 139.5 (d, 3JC,F = 10.1 Hz, Ph C-1), 152.5 (C-3), 163.3 (d, 1JC,F = 249.5 Hz, Ph C-3), 181.1 (CHO) | O=Cc1cn(-c2cccc(F)c2)nc1OS(=O)(=O)C(F)(F)F | [O][=C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | NQTVWHWMAVOTKG-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3130,
2862,
1606,
1557,
1460,
1432,
1391,
1231,
1222,
1181,
1131,
909,
854,
800,
787,
677,
657,
591,
513
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
KIDCTWRFQMGCEW-UHFFFAOYSA-N | [
3148,
3099,
2856,
2824,
1697,
1559,
1458,
1435,
1218,
1136,
879,
821,
787,
761,
652,
607,
505
] | experimental | 7.26-7.35 (m, 2H, Ph 3,6-H), 7.39-7.45 (m, 1H, Ph 4-H), 7.83-7.87 (m, 1H, Ph 5-H), 8.49 (s, 1H, 5-H), 9.93 (s, 1H, CHO) | 114.8 (C-4), 117.4 (d, 2JC,F = 20.1 Hz, Ph C-3), 118.8 (q, 1JC,F = 321.4 Hz, CF3), 124.5 (C-5), 125.6 (d, 4JC,F = 3.8 Hz Ph C-5), 126.5 (d, 2JC,F = 9.1 Hz, Ph C-1), 130.2 (d, 3JC,F = 8.0 Hz, Ph C-4), 135.9 (d, 3JC,F = 11.6 Hz, C-4), 152.3 (C-3), 153.8 (d, 1JC,F = 250.7 Hz, Ph C-2), 181.1 (CHO) | O=Cc1cn(-c2ccccc2F)nc1OS(=O)(=O)C(F)(F)F | [O][=C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | KIDCTWRFQMGCEW-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3148,
3099,
2856,
2824,
1697,
1559,
1458,
1435,
1218,
1136,
879,
821,
787,
761,
652,
607,
505
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
AEBBVQSROIFTTK-UHFFFAOYSA-N | [
3087,
3033,
2224,
1688,
1596,
1566,
1527,
1500,
1412,
1360,
1300,
1236,
1226,
1159,
1022,
957,
867,
810,
783,
768,
702,
695,
688,
619,
512
] | experimental | 7.38-7.40 (m, 1H, Pyr 5-H), 7.41-7.43 (m, 1H, Ph 4-H), 7.51-7.53 (m, 2H, Ph 3,5-H), 7.74-7.75 (m, 2H, Ph 2,6-H), 7.95-7.97 (m, 1H, Pyr 4-H), 8.46 (s, 1H, 5-H), 8.64 (br s, 1H, Pyr 6-H), 8.88 (br s, 1H, Pyr 2-H), 10.10 (s, 1H, CHO) | 82.8 (Pyr-C C), 90.9 (Pyr-C C), 119.6 (Pyr C-3), 120.1 (Ph C-2,6), 123.6 (Pyr C-5), 126.2 (C-4), 128.7 (Ph C-4), 129.3 (C-5), 129.9 (Ph C-3,5), 137.5 (C-3), 138.8 (Ph C-1), 139.7 (Pyr C-4), 148.9 (Pyr C-6), 151.9 (Pyr C-2), 183.8 (CHO) | O=Cc1cn(-c2ccccc2)nc1C#Cc1cccnc1 | [O][=C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | AEBBVQSROIFTTK-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3087,
3033,
2224,
1688,
1596,
1566,
1527,
1500,
1412,
1360,
1300,
1236,
1226,
1159,
1022,
957,
867,
810,
783,
768,
702,
695,
688,
619,
512
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
YDSYHCJASMYPFD-UHFFFAOYSA-N | [
3128,
3063,
3045,
3000,
2228,
1682,
1598,
1581,
1562,
1530,
1505,
1486,
1465,
1425,
1363,
1318,
1285,
1221,
1150,
1074,
1053,
864,
780,
761,
755,
703,
686,
621,
525,
509,
438
] | experimental | 7.32-7.33 (m, 1H, Pyr 5-H), 7.41-7.43 (m, 1H, Ph 4-H), 7.51-7.53 (m, 2H, Ph 3,5-H), 7.64-7.65 (m, 1H, Pyr 3-H), 7.73-7.76 (m, 3H, Ph 2,6-H, Pyr 4-H), 8.46 (s, 1H, 5-H), 8.63-8.74 (m, 1H, Pyr 6-H), 10.15 (s, 1H, CHO) | 78.5 (Pyr-C C), 93.6 (Pyr-C C), 120.1 (Ph C-2,6), 123.9 (Pyr C-5), 126.5 (C-4), 127.9 (Pyr C-3), 128.6 (C-5), 128.7 (Ph C-4), 129.9 (Ph C-3,5), 136.4 (Pyr C-4), 137.8 (C-3), 138.9 (Ph C-1), 142.4 (Pyr C-2), 150.5 (Pyr C-6), 184.4 (CHO) | O=Cc1cn(-c2ccccc2)nc1C#Cc1ccccn1 | [O][=C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | YDSYHCJASMYPFD-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3128,
3063,
3045,
3000,
2228,
1682,
1598,
1581,
1562,
1530,
1505,
1486,
1465,
1425,
1363,
1318,
1285,
1221,
1150,
1074,
1053,
864,
780,
761,
755,
703,
686,
621,
525,
509,
438
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
GZNNXRHVCTXXJK-UHFFFAOYSA-N | [
3121,
3042,
2223,
1682,
1581,
1535,
1522,
1485,
1426,
1362,
1271,
1234,
1223,
1155,
1052,
959,
866,
813,
784,
772,
703,
628,
612,
506
] | experimental | 2.16 (s, 3H, CH3), 7.28-7.32 (m, 3H, Pyr 5-H, Ph 3,5-H), 7.60-7.65 (m, 3H, Pyr 3-H, Ph 2,6-H), 7.71-7.74 (m, 1H, Pyr 4-H), 8.40 (s, 1H, 5-H), 8.65-8.69 (m, 1H, Pyr 6-H), 10.12 (s, 1H, CHO) | 21.2 (CH3), 78.0 (Pyr-C C), 93.5 (Pyr-C C), 119.9 (Ph C-2,6), 123.8 (Pyr C-5), 126.3 (C-4), 127.9 (Pyr C-3), 128.6 (C-5), 130.4 (Ph C-3,5), 136.4 (Pyr C-4), 136.6 (Ph C-4), 137.5 (C-3), 138.7 (Ph C-1), 142.4 (Pyr C-2), 150.4 (Pyr C-6), 184.4 (CHO). MS m/z (%): 288 ([M + H]+, 100) | Cc1ccc(-n2cc(C=O)c(C#Cc3ccccn3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][Branch1][Ring1][C][=O][C][Branch1][O][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | GZNNXRHVCTXXJK-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3121,
3042,
2223,
1682,
1581,
1535,
1522,
1485,
1426,
1362,
1271,
1234,
1223,
1155,
1052,
959,
866,
813,
784,
772,
703,
628,
612,
506
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
ISCLBVCYRQEWSE-UHFFFAOYSA-N | [
3124,
2222,
1683,
1533,
1518,
1487,
1455,
1437,
1257,
1219,
1173,
1025,
959,
825,
777,
758,
721,
696,
617,
541,
520,
442
] | experimental | 3.86 (s, 3H, CH3), 7.00-7.02 (m, 2H, Ph 3,5-H), 7.31-7.34 (m, 1H, Pyr 5-H), 7.63-7.67 (m, 3H, Pyr 3-H, Ph 2,6-H), 7.72-7.75 (m, 1H, Pyr 4-H), 8.36 (s, 1H, 5-H), 8.67-8.68 (m, 1H, Pyr 6-H), 10.13 (s, 1H, CHO) | 55.8 (CH3), 78.6 (Pyr-C C), 93.4 (Pyr-C C), 114.9 (Ph C-3,5), 121.6 (Ph C-2,6), 123.8 (Pyr C-5), 126.3 (C-4), 127.9 (Pyr C-3), 128.5 (C-5), 132.4 (Ph C-1), 136.4 (Pyr C-4), 137.5 (C-3), 142.4 (Pyr C-2), 150.4 (Pyr C-6), 159.8 (Ph C-4), 184.4 (CHO). MS m/z (%): 304 ([M + H]+, 100) | COc1ccc(-n2cc(C=O)c(C#Cc3ccccn3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][Branch1][Ring1][C][=O][C][Branch1][O][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | ISCLBVCYRQEWSE-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3124,
2222,
1683,
1533,
1518,
1487,
1455,
1437,
1257,
1219,
1173,
1025,
959,
825,
777,
758,
721,
696,
617,
541,
520,
442
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
QEGYKHMWOOEBME-UHFFFAOYSA-N | [
3120,
3083,
2230,
1683,
1586,
1534,
1488,
1480,
1471,
1362,
1241,
1226,
1157,
1112,
1054,
958,
931,
875,
830,
793,
774,
762,
747,
657,
513,
435
] | experimental | 7.19-7.22 (m, 2H, Ph 3,5-H), 7.31-7.34 (m, 1H, Pyr 5-H), 7.63-7.64 (m, 1H, Pyr 3-H), 7.71-7.75 (m, 3H, Ph 2,6-H, Pyr 4-H), 8.40 (s, 1H, 5-H), 8.66-8.69 (m, 1H, Pyr 6-H), 10.13 (s, 1H, CHO) | 78.3 (Pyr-C C), 93.7 (Pyr-C C), 116.9 (d, 2JC,F = 23.3 Hz, Ph C-3,5), 122.0 (d, 3JC,F = 8.6 Hz, Ph C-2,6), 123.9 (Pyr C-5), 126.5 (C-4), 127.9 (Pyr C-3), 128.8 (C-5), 135.2 (d, 4JC,F = 3.0 Hz, Ph C-1), 136.5 (Pyr C-4), 137.8 (C-3), 142.3 (Pyr C-2), 150.5 (Pyr C-6), 162.4 (d, 1JC,F = 249.2 Hz, Ph C-2), 184.4 (CHO). MS m... | O=Cc1cn(-c2ccc(F)cc2)nc1C#Cc1ccccn1 | [O][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | QEGYKHMWOOEBME-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3120,
3083,
2230,
1683,
1586,
1534,
1488,
1480,
1471,
1362,
1241,
1226,
1157,
1112,
1054,
958,
931,
875,
830,
793,
774,
762,
747,
657,
513,
435
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
DQUFPMKGBBCLFN-UHFFFAOYSA-N | [
3426,
1613,
1605,
1583,
1564,
1538,
1505,
1483,
1428,
1363,
1228,
1175,
1158,
1046,
898,
860,
775,
673,
611,
454
] | experimental | 7.07-7.11 (m, 1H, Ph 4-H), 7.30-7.32 (m, 1H, Pyr 5-H), 7.50-7.55 (m, 3H, Ph 2,5,6-H), 7.62-7.64 (m, 1H, Pyr 3-H), 7.71-7.74 (m, 1H, Pyr 4-H), 8.46 (s, 1H, 5-H), 8.64-8.66 (m, 1H, Pyr 6-H) 10.12 (s, 1H, CHO) | 78.2 (Pyr-C C), 93.8 (Pyr-C C), 107.9 (d, 2JC,F = 26.6 Hz, Ph C-2), 115.1 (d, 4JC,F = 3.2 Hz, Ph C-6), 115.4 (d, 2JC,F = 21.1 Hz, Ph C-4), 123.9 (Pyr C-5), 126.6 (C-4), 127.9 (Pyr C-3), 128.5 (C-5), 131.3 (d, 3JC,F = 9.1 Hz, Ph C-5), 136.4 (Pyr C-4), 137.8 (C-3), 139.9 (d, 3JC,F = 10.1 Hz, Ph C-1), 142.2 (Pyr C-2), 150... | O=Cc1cn(-c2cccc(F)c2)nc1C#Cc1ccccn1 | [O][=C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][N][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | DQUFPMKGBBCLFN-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3426,
1613,
1605,
1583,
1564,
1538,
1505,
1483,
1428,
1363,
1228,
1175,
1158,
1046,
898,
860,
775,
673,
611,
454
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
KHYXJLOBSAHWLL-UHFFFAOYSA-N | [
3111,
1685,
1632,
1598,
1583,
1532,
1515,
1484,
1427,
1358,
1255,
1223,
1205,
1114,
1049,
990,
960,
850,
817,
780,
773,
754,
720,
675,
634,
607
] | experimental | 7.28-7.34 (m, 3H, Ph 3,4,5-H), 7.39-7.41 (m, 1H, Pyr 5-H), 7.65 (d, J = 7.8 Hz, 1H, Pyr 3-H), 7.73-7.76 (m, 1H, Pyr 4-H), 7.95-7.98 (m, 1H, Ph 6-H), 8.55 (d, J = 2.1 Hz, 1H, 5-H), 8.68 (d, J = 4.3 Hz, 1H, Pyr 6-H), 10.15 (s, 1H, CHO) | 78.3 (Pyr-C C), 93.7 (Pyr-C C), 117.2 (d, 2JC,F = 20.2 Hz, Ph C-3), 123.9 (Pyr C-5), 124.8 (Ph C-6), 125.4 (d, 3JC,F = 3.8 Hz, Ph C-5), 126.3 (C-4), 127.0 (d, 2JC,F = 9.1 Hz, Ph C-1), 127.9 (Pyr C-3), 129.8 (d, 3JC,F = 8.0 Hz, Ph C-4), 133.1 (d, 3JC,F = 11.1 Hz, C-5), 136.4 (Pyr C-4), 137.3 (C-3), 142.3 (Pyr C-2), 150.... | O=Cc1cn(-c2ccccc2F)nc1C#Cc1ccccn1 | [O][=C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][N][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | KHYXJLOBSAHWLL-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3111,
1685,
1632,
1598,
1583,
1532,
1515,
1484,
1427,
1358,
1255,
1223,
1205,
1114,
1049,
990,
960,
850,
817,
780,
773,
754,
720,
675,
634,
607
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
CCDOPJBTAVVJOM-UHFFFAOYSA-N | [
3138,
3064,
3033,
1616,
1592,
1532,
1502,
1498,
1458,
1404,
1375,
1235,
1262,
1198,
1039,
925,
829,
756,
746,
691,
501,
432
] | experimental | 7.47-7.51 (m, 1H, Ph 4-H), 7.56-7.60 (m, 2H, Ph 3,5-H), 7.92-7.95 (m, 2H, Ph 2,6-H), 7.98-8.00 (m, 2H, Pyr 3,5-H), 8.14 (dd, 5J = 1.3, 0.9 Hz, 1H, 7-H), 8.63 (d, 5J = 0.9 Hz, 1H, 3-H), 8.71-8.76 (m, 2H, Pyr 2,6-H), 9.34 (d, J = 1.3 Hz, 1H, 4-H) | 107.6 (C-7), 119.4 (C-3a), 120.2 (Pyr C-3,5), 120.4 (Ph C-2,6), 121.1 (C-3), 128.1 (Ph C-4), 128.9 (Ph C-3,5), 138.8 (Ph C-1), 146.1 (Pyr C-4), 146.5 (C-4), 147.3 (C-6), 149.2 (Pyr C-2,6), 150.2 (C-7a) | c1ccc(-n2cc3cnc(-c4ccncc4)cc3n2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Ring1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | CCDOPJBTAVVJOM-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3138,
3064,
3033,
1616,
1592,
1532,
1502,
1498,
1458,
1404,
1375,
1235,
1262,
1198,
1039,
925,
829,
756,
746,
691,
501,
432
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
TUPBWVNDESMBDA-UHFFFAOYSA-N | [
3186,
3055,
3033,
1625,
1595,
1507,
1462,
1375,
1285,
1195,
810,
771,
751,
708,
695,
580
] | experimental | 7.40 (dd, J = 7.9, 4.7 Hz, 1H, Pyr 5-H), 7.45-7.48 (m, 1H, Ph 4-H), 7.53-7.57 (m, 2H, Ph 3,5-H), 7.90-7.93 (m, 2H, Ph 2,6-H), 8.03 (dd, 5J = 1.3, 0.9 Hz, 1H, 7-H), 8.37 (dt, J = 7.9, 1.9 Hz, 1H, Pyr 4-H), 8.60 (d, 5J = 0.9 Hz, 1H, 3-H), 8.61-8.66 (m, 1H, Pyr 6-H), 9.29-9.31 (m, 1H, Pyr 2-H), 9.31 (d, J = 1.3 Hz, 1H, 4-... | 107.7 (C-7), 119.9 (C-3a), 121.2 (Ph C-2,6), 122.0 (C-3), 123.5 (Pyr C-5), 129.0 (Ph C-4), 129.8 (Ph C-3,5), 134.4 (Pyr C-4), 135.5 (Pyr C-3), 139.8 (Ph C-1), 147.6 (C-4), 148.3 (Pyr C-2), 148.4 (C-6), 149.3 (Pyr C-6), 151.3 (C-7a) | c1ccc(-n2cc3cnc(-c4cccnc4)cc3n2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Ring1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | TUPBWVNDESMBDA-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3186,
3055,
3033,
1625,
1595,
1507,
1462,
1375,
1285,
1195,
810,
771,
751,
708,
695,
580
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
ITGVUWVRAUJUMG-UHFFFAOYSA-N | [
3105,
3054,
3010,
1618,
1587,
1566,
1531,
1507,
1465,
1424,
1370,
1329,
1230,
1201,
1077,
1058,
1023,
918,
871,
804,
788,
765,
754,
740,
690,
673,
652,
622,
553,
492,
432,
406
] | experimental | 7.27-7.31 (m, 1H, Pyr 5-H), 7.46-7.48 (m, 1H, Ph 4-H), 7.56-7.58 (m, 2H, Ph 3,5-H), 7.81-7.83 (m, 1H, Pyr 4-H), 7.94-7.95 (m, 2H, Ph 2,6-H), 8.42 (d, J = 7.7 Hz, 1H, Pyr 3-H), 8.61 (s, 1H, 3-H), 8.71-8.75 (m, 2H, 7-H, Pyr 6-H), 9.32 (s, 1H, 4-H) | 108.9 (C-7), 120.7 (C-3a), 121.5 (Pyr C-3), 121.6 (Ph C-2,6), 122.0 (C-3), 123.2 (Pyr C-5), 129.0 (Ph C-4), 129.9 (Ph C-3,5), 137.0 (Pyr C-4), 140.2 (Ph C-1), 146.9 (C-4), 149.6 (Pyr C-6), 150.2 (C-6), 151.8 (C-7a), 156.8 (Pyr C-2) | c1ccc(-n2cc3cnc(-c4ccccn4)cc3n2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | ITGVUWVRAUJUMG-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3105,
3054,
3010,
1618,
1587,
1566,
1531,
1507,
1465,
1424,
1370,
1329,
1230,
1201,
1077,
1058,
1023,
918,
871,
804,
788,
765,
754,
740,
690,
673,
652,
622,
553,
492,
432,
406
] | true | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
WTPZOIOBBOBAHU-UHFFFAOYSA-N | [
3105,
3054,
3010,
1618,
1587,
1566,
1531,
1507,
1465,
1424,
1370,
1329,
1230,
1201,
1077,
1058,
1023,
918,
871,
804,
788,
765,
754,
740,
690,
673,
652,
622,
553,
492,
432,
406
] | experimental | 2.38 (s, 3H, CH3), 7.21-7.24 (m, 1H, Pyr 5-H), 7.28-7.30 (m, 2H, Ph 3,5-H), 7.74-7.76 (m, 3H, Ph 2,6-H, Pyr 4-H), 8.35 (d, 1H, J = 8.0 Hz, Pyr 3-H), 8.57 (s, 1H, 3-H), 8.65-8.67 (m, 2H, 7-H, Pyr 6-H), 9.25 (s, 1H, 4-H) | 21.2 (CH3), 108.7 (C-7), 120.5 (C-3a), 121.29 (Ph C-2,6), 121.32 (Pyr C-3), 121.8 (C-3), 123.1 (Pyr C-5), 130.3 (Ph C-3,5), 136.8 (Pyr C-4), 137.8 (Ph C-4), 139.1 (Ph C-1), 146.6 (C-4), 149.5 (Pyr C-6), 149.9 (C-6), 151.6 (C-7a), 156.7 (Pyr C-2). MS m/z (%): 287 ([M + H]+, 100) | Cc1ccc(-n2cc3cnc(-c4ccccn4)cc3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | WTPZOIOBBOBAHU-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3105,
3054,
3010,
1618,
1587,
1566,
1531,
1507,
1465,
1424,
1370,
1329,
1230,
1201,
1077,
1058,
1023,
918,
871,
804,
788,
765,
754,
740,
690,
673,
652,
622,
553,
492,
432,
406
] | true | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
WEPIFWPXXKZKSQ-UHFFFAOYSA-N | [
3122,
3062,
1684,
1584,
1532,
1519,
1481,
1439,
1251,
1230,
1169,
1048,
1028,
920,
832,
792,
748,
698,
634,
521
] | experimental | 3.90 (s, 3H, CH3), 7.06-7.08 (m, 2H, Ph 3,5-H), 7.27-7.32 (m, 1H, Pyr 5-H), 7.81-7.87 (m, 3H, Ph 2,6-H, Pyr 4-H), 8.39-8.44 (m, 1H, Pyr 3-H), 8.53 (s 1H, 3-H), 8.71-8.73 (m, 2H, 7-H, Pyr 6-H), 9.31 (s, 1H, 4-H) | 55.8 (CH3), 108.8 (C-7), 115.0 (Ph C-3,5), 120.7 (C-3a), 121.5 (Pyr C-3), 121.8 (C-3), 123.0 (Ph C-2,6), 123.2 (Pyr C-5), 133.7 (Ph C-1), 137.0 (Pyr C-4), 146.6 (C-4), 149.6 (Pyr C-6), 150.1 (C-6), 151.7 (C-7a), 157.0 (Pyr C-2), 160.1 (Ph C-4) | COc1ccc(-n2cc3cnc(-c4ccccn4)cc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | WEPIFWPXXKZKSQ-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3122,
3062,
1684,
1584,
1532,
1519,
1481,
1439,
1251,
1230,
1169,
1048,
1028,
920,
832,
792,
748,
698,
634,
521
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
FBTDABPJQMGOOU-UHFFFAOYSA-N | [
3099,
3049,
1621,
1609,
1585,
1480,
1426,
1334,
1234,
1213,
1155,
1090,
1043,
930,
844,
810,
788,
757,
620
] | experimental | 7.25-7.28 (m, 2H, Ph 3,5-H), 7.30 (t, J = 6.1 Hz, 1H, Pyr 5-H), 7.84 (t, J = 7.8 Hz, 1H, Pyr 4-H), 7.91-7.95 (m, 2H, Ph 2,6-H), 8.43 (d, J = 7.8 Hz, 1H, Pyr 3-H), 8.56 (s, 1H, 3-H), 8.72 (s, 1H, 7-H), 8.73-8.76 (m, 1H, Pyr 6-H), 9.33 (s, 1H, 4-H) | 108.6 (C-7), 116.7 (d, 2JC,F = 23.1 Hz, Ph C-3,5), 120.6 (C-3a), 121.4 (Pyr C-3), 121.9 (C-3), 123.2 (Pyr C-5), 123.3 (d, 3JC,F = 8.6 Hz, Ph C-2,6), 136.3 (d, 4JC,F = 2.3 Hz, Ph C-1), 136.9 (Pyr C-4), 146.7 (C-4), 149.5 (Pyr C-6), 150.1 (C-6), 151.7 (C-7a), 156.6 (Pyr C-2), 162.6 (d, 1JC,F = 249.6 Hz, Ph C-4) | Fc1ccc(-n2cc3cnc(-c4ccccn4)cc3n2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | FBTDABPJQMGOOU-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3099,
3049,
1621,
1609,
1585,
1480,
1426,
1334,
1234,
1213,
1155,
1090,
1043,
930,
844,
810,
788,
757,
620
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
VVIHSILFWSKJAW-UHFFFAOYSA-N | [
3101,
3056,
1614,
1602,
1587,
1535,
1504,
1479,
1438,
1427,
1375,
1333,
1192,
1183,
1120,
934,
875,
793,
755,
721,
695,
542
] | experimental | 7.15-7.19 (m, 1H, Ph 4-H), 7.29-7.31 (m, 1H, Pyr 5-H), 7.51-7.56 (m, 1H, Ph 5-H), 7.72-7.76 (m, 2H, Ph 2,6-H), 7.80-7.84 (m, 1H, Pyr 4-H), 8.42 (d, J = 7.7 Hz, 1H, Pyr 3-H), 8.61 (s 1H, 3-H), 8.69-8.75 (m, 2H, 7-H, Pyr 6-H), 9.32 (s, 1H, 4-H) | 108.6 (C-7), 109.3 (d, 2JC,F = 26.3 Hz, Ph C-2), 115.8 (d, 2JC,F = 21.2 Hz, Ph C-4), 116.6 (d, 4JC,F = 3.2 Hz, Ph C-6), 120.6 (C-3a), 121.4 (Pyr C-3), 121.9 (C-3), 123.2 (Pyr C-5), 131.1 (d, 3JC,F = 8.9 Hz, Ph C-5), 136.9 (Pyr C-4), 141.3 (d, 3JC,F = 10.0 Hz, Ph C-1), 146.9 (C-4), 149.5 (Pyr C-6), 150.3 (C-6), 151.7 (C... | Fc1cccc(-n2cc3cnc(-c4ccccn4)cc3n2)c1 | [F][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring1][N][=N][Ring1][#C][=C][Ring2][Ring1][Branch1] | VVIHSILFWSKJAW-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3101,
3056,
1614,
1602,
1587,
1535,
1504,
1479,
1438,
1427,
1375,
1333,
1192,
1183,
1120,
934,
875,
793,
755,
721,
695,
542
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | B | v1 | true | null | [] |
XEKLHOJAOWXFSJ-UHFFFAOYSA-N | [
3082,
3057,
1620,
1588,
1513,
1498,
1477,
1470,
1425,
1374,
1336,
1260,
1228,
1215,
1200,
1111,
1055,
930,
876,
831,
806,
793,
673,
434,
408
] | experimental | 7.27-7.37 (m, 3H, Pyr 5-H, Ph 3,5-H), 7.41-7.47 (m, 1H, Ph 4-H), 7.81-7.83 (m, 1H, Pyr 4-H), 8.13-8.16 (m, 1H, Ph 6-H), 8.42-8.44 (m, 1H, Pyr 3-H), 8.70-8.75 (m, 3H, 3,7-H, Pyr 6-H), 9.33 (s, 1H, 4-H) | 108.6 (C-7), 117.2 (d, 2JC,F = 20.4 Hz, Ph C-3), 120.6 (C-3a), 121.5 (Pyr C-3), 123.3 (Pyr C-5), 125.4 (d, 4JC,F = 3.8 Hz, Ph C-5), 126.3 (C-3), 126.33 (d, 3JC,F = 11.0 Hz, Ph C-6), 128.6 (d, 2JC,F = 12.3 Hz, Ph C-1), 130.1 (d, 3JC,F = 8.0 Hz, Ph C-4), 137.0 (Pyr C-4), 147.2 (C-4), 149.5 (Pyr C-6), 150.3 (C-6), 151.0 (... | Fc1ccccc1-n1cc2cnc(-c3ccccn3)cc2n1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring1][N][=N][Ring1][#C] | XEKLHOJAOWXFSJ-UHFFFAOYSA-N | true | PMC:13161753 | CC-BY | cc by | commercial | europepmc | PMC13161753 | [
3082,
3057,
1620,
1588,
1513,
1498,
1477,
1470,
1425,
1374,
1336,
1260,
1228,
1215,
1200,
1111,
1055,
930,
876,
831,
806,
793,
673,
434,
408
] | false | false | false | false | 10.1039/d5ra09208f | pmc_v4 | C | v1 | false | null | [
"formula_conflict"
] |
b141e0259de1a14665d1 | [
3436,
2924,
2857,
2806,
1874,
1702,
1610,
1589,
1525,
1506,
1436,
1350,
1285,
1191,
810,
746,
615
] | experimental | 2.87 (6H, s, 2CH3), 4.56 (2H, s, CH2), 4.72 (2H, s, CH2), 6.72 (2HAr, br. d, J = 8.8 Hz), 7.21 (2HAr, br. d, J = 8.8 Hz), 7.80 (1HAr, t, J = 7.6 Hz), 7.87 (1HAr, d, J = 7.6 Hz), 8.15 (2HAr, d, J = 7.6 Hz) ppm, 16.04 (1H, br. s, CO2H) | 40.1 (2CH3), 46.0 (1CH2), 50.5 (1CH2), 112.4 (2CHAr), 127.8 (1CHAr), 129.3 (2CHAr), 131.7 (1CHAr), 132.2 (1CHAr), 122.9, 128.4, 129.1, 143.1, 150.1, 164.9, 168.5 (7Cquat.) ppm. 3.1.2 | null | null | null | false | PMC:13165306 | CC-BY | cc by | commercial | europepmc | PMC13165306 | [
3436,
2924,
2857,
2806,
1874,
1702,
1610,
1589,
1525,
1506,
1436,
1350,
1285,
1191,
810,
746,
615
] | true | false | false | false | 10.3390/molecules31091528 | pmc_v4 | null | null | null | null | [] |
DGUQPDCMZKHSDI-UHFFFAOYSA-N | [
3452,
3354,
3128,
2935,
2807,
1739,
1686,
1615,
1607,
1526,
1452,
1435,
1280,
1133,
774,
696
] | experimental | 2.90 (6H, s, 2CH3), 4.24 (2H, s, CH2), 4.70 (2H, s, CH2), 5.57 (2H, s, CH2), 6.65 (2HAr, d, J = 7.8 Hz), 6.99 (1H, CHisox., s), 7.20 (2HAr, d, J = 7.8 Hz), 7.45 (4HAr, m), 7.52 (1HAr, t, J = 7.3 Hz), 7.64 (1HAr, d, J = 7.1 Hz), 7.81 (2HAr, d, J = 6.4 Hz) ppm | 40.7 (2CH3), 46.1 (1CH2), 49.0 (1CH2), 59.1 (1CH2), 100.1 (1CHisox.), 112.7 (2CHAr), 125.6 (1CHAr), 126.0 (2CHAr), 128.0 (1CHAr), 129.1 (1CHAr), 129.6 (2CHAr), 130.3 (1CHAr), 131.0 (1CHAr), 124.4, 127.5, 129.6, 130.6, 142.4, 150.3, 160.6, 166.0, 167.0, 170.5 (10Cquat.) ppm; MS m/z (Irel, %) 468.2 [M+H]+ (64), 490.2 [M+... | CN(C)c1ccc(CN2Cc3cccc(C(=O)OCc4cc(-c5ccccc5)on4)c3C2=O)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][N][C][N][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][S] | DGUQPDCMZKHSDI-UHFFFAOYSA-N | true | PMC:13165306 | CC-BY | cc by | commercial | europepmc | PMC13165306 | [
3452,
3354,
3128,
2935,
2807,
1739,
1686,
1615,
1607,
1526,
1452,
1435,
1280,
1133,
774,
696
] | false | false | false | false | 10.3390/molecules31091528 | pmc_v4 | C | v1 | null | null | [] |
OIMSUDOOQXHXPR-UHFFFAOYSA-N | [
3452,
3352,
3119,
2935,
2806,
1740,
1685,
1609,
1526,
1452,
1434,
1281,
1132,
1175,
801
] | experimental | 2.39 (3H, s, CH3), 2.91 (6H, s, 2CH3), 4.25 (2H, s, CH2), 4.71 (2H, s, CH2), 5.56 (2H, s, CH2), 6.65 (2HAr, d, J = 8.4 Hz), 6.92 (1H, CHisox., s), 7.21 (2HAr, d, J = 8.4 Hz), 7.25 (2HAr, d, J = 8.4 Hz), 7.46 (1HAr, d, J = 7.6 Hz), 7.52 (1HAr, t, J = 7.5 Hz), 7.64 (1HAr, t, J = 7.4 Hz), 7.70 (2HAr, d, J = 8.0 Hz) ppm | 21.6 (1CH3), 40.7 (2CH3), 46.1 (1CH2), 49.1 (1CH2), 59.1 (1CH2), 99.5 (1CHisox.), 112.7 (2CHAr), 125.5 (1CHAr), 126.0 (2CHAr), 128.0 (1CHAr), 129.6 (2CHAr), 129.8 (2CHAr), 131.0 (1CHAr), 124.4, 124.8, 129.7, 130.6, 140.6, 142.4, 150.3, 160.6, 166.0, 167.0, 170.8 (11Cquat.) ppm; MS m/z (Irel, %) 482.2 [M+H]+ (50), 504.2... | Cc1ccc(-c2cc(COC(=O)c3cccc4c3C(=O)N(Cc3ccc(N(C)C)cc3)C4)no2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring2][C][=C][C][Branch2][Ring2][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][S][=N][O][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ri... | OIMSUDOOQXHXPR-UHFFFAOYSA-N | true | PMC:13165306 | CC-BY | cc by | commercial | europepmc | PMC13165306 | [
3452,
3352,
3119,
2935,
2806,
1740,
1685,
1609,
1526,
1452,
1434,
1281,
1132,
1175,
801
] | false | false | false | false | 10.3390/molecules31091528 | pmc_v4 | C | v1 | null | null | [] |
KSAHCOYAJBMMAP-UHFFFAOYSA-N | [
3429,
3342,
2927,
1752,
1725,
1687,
1610,
1522,
1291,
1279,
1136,
971,
796,
743,
607
] | experimental | 2.92 (6H, s, 2CH3), 4.21 (2H, s, CH2), 4.67 (2H, s, CH2), 5.56 (2H, s, CH2), 6.67 (2HAr, d, J = 8.7 Hz), 7.18 (2HAr, d, J = 8.6 Hz), 7.45 (1HAr, d, J = 7.4 Hz), 7.51 (1HAr, t, J = 7.6 Hz), 7.66 (2HAr, d, J = 7.5 Hz) ppm | 40.7 (2CH3), 46.1 (1CH2), 49.0 (1CH2), 62.3 (1CH2), 112.7 (2CHAr), 125.5 (1CHAr), 128.1 (1CHAr), 129.7 (2CHAr), 130.9 (1CHAr), 124.5, 129.6, 129.8, 130.7, 142.4, 148.5, 150.3, 161.2, 165.9, 166.3 (10Cquat.) ppm | CN(C)c1ccc(CN2Cc3cccc(C(=O)OCc4nsc(Cl)c4Cl)c3C2=O)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=N][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][Cl][=C][Ring1][P][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][N] | KSAHCOYAJBMMAP-UHFFFAOYSA-N | true | PMC:13165306 | CC-BY | cc by | commercial | europepmc | PMC13165306 | [
3429,
3342,
2927,
1752,
1725,
1687,
1610,
1522,
1291,
1279,
1136,
971,
796,
743,
607
] | false | false | false | false | 10.3390/molecules31091528 | pmc_v4 | C | v1 | null | null | [] |
RVNCVLDYBNRZJG-UHFFFAOYSA-N | [
3450,
3358,
2918,
1746,
1688,
1613,
1527,
1279,
1134,
982,
750,
701,
610
] | experimental | 2.92 (6H, s, 2CH3), 4.19 (2H, s, CH2), 4.65 (2H, m, CH2), 6.66 (2HAr, d, J = 8.5 Hz), 7.18 (2HAr, d, J = 8.5 Hz), 7.23 (1H, s, CH), 7.39 (3HAr, m), 7.43 (1HAr, d, J = 7.6 Hz), 7.51 (1HAr, t, J = 7.6 Hz), 7.60 (2HAr, d, J = 7.2 Hz), 7.76 (1HAr, d, J = 7.5 Hz) ppm | 40.7 (2CH3), 46.1 (1CH2), 48.9 (1CH2), 74.4 (1CH), 112.7 (2CHAr), 125.5 (1CHAr), 128.4 (2CHAr), 128.4 (1CHAr), 128.8 (2CHAr), 129.1 (1CHAr), 129.7 (2CHAr), 130.8 (1CHAr), 122.4, 124.6, 129.6, 130.9, 135.6, 142.5, 148.6, 150.3, 163.9, 165.2, 165.7 (11Cquat.) ppm | CN(C)c1ccc(CN2Cc3cccc(C(=O)OC(c4ccccc4)c4nsc(Cl)c4Cl)c3C2=O)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][S][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][#Branch2][=O][C][=C][Ring2][Ring2][C] | RVNCVLDYBNRZJG-UHFFFAOYSA-N | true | PMC:13165306 | CC-BY | cc by | commercial | europepmc | PMC13165306 | [
3450,
3358,
2918,
1746,
1688,
1613,
1527,
1279,
1134,
982,
750,
701,
610
] | false | false | false | false | 10.3390/molecules31091528 | pmc_v4 | C | v1 | null | null | [] |
a4a8201668e1d570adca | [
3424,
2921,
2854,
2499,
2429,
1738,
1727,
1692,
1612,
1590,
1574,
1514,
1503,
1481,
1467,
1451,
1434,
1408,
1374,
1324,
1287,
1206,
1169,
1132,
1053,
1022,
994,
948,
771,
750,
731,
696
] | experimental | 2.36 (3H, s, CH3), 3.13 (6H, s, 2CH3), 4.33 (2H, s, CH2), 4.80 (2H, s, CH2), 5.52 (2H, s, CH2), 6.78 c (1H, s, CHisox.), 7.22 (2HAr, d, J = 8.2 Hz), 7.43 (2HAr, br. s), 7.56 (1HAr, br. s), 7.62 (2HAr, d, J = 7.6 Hz), 7.67 (1HAr, m), 7.72 (1HAr, d, J = 4.3 Hz), 7.75 (2HAr, br. s), 13.82 (1H, br. s, NH) ppm | 21.6 (1CH3), 45.9 (1CH2), 46.8 (2CH3), 49.5 (1CH2), 59.1 (1CH2), 99.1 (1CHisox.), 121.5 (2CHAr), 125.7 (1CHAr), 125.8 (2CHAr), 128.8 (1CHAr), 129.8 (2CHAr), 130.3 (2CHAr), 131.6 (1CHAr), 124.4, 129.3, 129.8, 139.4, 140.8, 142.2, 142.5, 160.1, 166.4, 166.5, 170.8 (11Cquat.) ppm; MS m/z (Irel, %) 482.3 [M-Cl-]+ (100) | null | null | null | false | PMC:13165306 | CC-BY | cc by | commercial | europepmc | PMC13165306 | [
3424,
2921,
2854,
2499,
2429,
1738,
1727,
1692,
1612,
1590,
1574,
1514,
1503,
1481,
1467,
1451,
1434,
1408,
1374,
1324,
1287,
1206,
1169,
1132,
1053,
1022,
994,
948,
771,
750,
731,
696
] | true | false | false | false | 10.3390/molecules31091528 | pmc_v4 | null | null | null | null | [] |
aa003562b33bbdce08a4 | [
3460,
3308,
3073,
1739,
1687,
1618,
1459,
1434,
1285,
1261,
1201,
1138,
820,
751,
614
] | experimental | 2.36 (3H, s, CH3), 3.59 (9H, s, 3CH3), 4.50 (2H, s, CH2), 4.81 (2H, s, CH2), 5.47 (2H, s, CH2), 7.16 (1H, s, CHisox.), 7.35 (2HAr, d, J = 8.0 Hz), 7.55 (2HAr, d, J = 9.0 Hz), 7.70 (2HAr, m), 7.76 (3HAr, m), 7.94 (2HAr, d, J = 9.0 Hz) ppm | 21.6 (1CH3), 45.3 (1CH2), 50.1 (1CH2), 57.0 (3CH3), 59.0 (1CH2), 100.1 (1CHisox.), 121.4 (2CHAr), 126.2 (2CHAr), 126.7 (1CHAr), 127.6 (1CHAr), 129.8 (2CHAr), 130.4 (2CHAr), 132.1 (1CHAr), 124.5, 129.3, 129.5, 140.1, 141.1, 143.4, 146.9, 161.0, 166.2, 167.0, 170.3 (11Cquat.) ppm; MS m/z (Irel, %) 496.4 [M-I]+ (100) | null | null | null | false | PMC:13165306 | CC-BY | cc by | commercial | europepmc | PMC13165306 | [
3460,
3308,
3073,
1739,
1687,
1618,
1459,
1434,
1285,
1261,
1201,
1138,
820,
751,
614
] | true | false | false | false | 10.3390/molecules31091528 | pmc_v4 | null | null | null | null | [] |
b3bdca78a67cb647a7e9 | [
3439,
3035,
2934,
1735,
1717,
1687,
1606,
1506,
1492,
1456,
1434,
1408,
1385,
1317,
1286,
1211,
1192,
1171,
1145,
1092,
1011,
979,
957,
939,
860,
848,
794,
749,
716,
698,
611
] | experimental | 3.58 s (9H, 3CH3), 4.47 s (2H, CH2), 4.76 q (2H, CH2, J = 15.4 Hz), 7.07 s (1H, CH), 7.42 m (2HAr), 7.53 dd (4HAr, J = 7.3, 4.0 Hz), 7.72 m (3HAr), 7.93 d (2HAr, J = 8.8 Hz) ppm | 45.3 (1CH2), 50.1 (1CH2), 57.0 (3CH3), 74.4 (1CH), 121.4 (2CHAr), 126.9 (1CHAr), 127.8 (1CHAr), 128.3 (2CHAr), 129.3 (2CHAr), 129.6 (1CHAr), 129.8 (2CHAr), 132.2 (2CHAr), 79.8, 129.2, 129.4, 135.7, 140.1, 143.5, 146.9, 149.1, 163.7, 165.9, 166.0 (11Cquat.) ppm | null | null | null | false | PMC:13165306 | CC-BY | cc by | commercial | europepmc | PMC13165306 | [
3439,
3035,
2934,
1735,
1717,
1687,
1606,
1506,
1492,
1456,
1434,
1408,
1385,
1317,
1286,
1211,
1192,
1171,
1145,
1092,
1011,
979,
957,
939,
860,
848,
794,
749,
716,
698,
611
] | true | false | false | false | 10.3390/molecules31091528 | pmc_v4 | null | null | null | null | [] |
OMYNDOCPFVHZLC-UHFFFAOYSA-N | [
1630,
1477,
1354,
1311,
1254,
1153,
1107,
1028
] | experimental | 8.76 (1H, br s, NH), 7.98 (1H, d, J = 8.0, ArH), 7.92 (1H, d, J = 8.0, ArH), 7.70 (1H, d, J = 8.4, ArH), 7.64 (1H, d, J = 8.4, ArH), 7.55-7.47 (2H, m, ArH), 7.39-7.30 (2H, m, ArH), 6.17 (1H, s, CH=C), 6.01 (1H, s, CH=C), 4.36 (2H, br t, J = 7.4, NCH2(CH2)2CH3), 4.27 (2H, br t, J = 7.4, NCH2(CH2)2CH3), 3.30 (3H, br d, J... | 173.8, 164.5, 161.6, 160.0, 157.3, 156.6, 141.2, 128.3, 128.1, 125.4, 125.0, 123.4, 123.1, 114.0, 113.5, 87.2, 87.0, 46.8, 46.0, 30.8, 29.9, 29.5, 19.9, 14.2, 14.1. HRESI-TOFMS m/z: 502.19846 ([M - I]+, C29H32N3OS2+; calc. 502.19813). 3.2 | CCCCN1C(=CC2=C(NC)C(=Cc3sc4ccccc4[n+]3CCCC)C2=O)Sc2ccccc21.[I-] | [C][C][C][C][N][C][=Branch2][Ring2][Ring1][=C][C][=C][Branch1][Ring1][N][C][C][=Branch2][Ring1][Ring1][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][Ring2][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C].[I-1] | OMYNDOCPFVHZLC-UHFFFAOYSA-N | true | PMC:13165350 | CC-BY | cc by | commercial | europepmc | PMC13165350 | [
1630,
1477,
1354,
1311,
1254,
1153,
1107,
1028
] | false | false | false | false | 10.3390/molecules31091537 | pmc_v4 | B | v1 | true | null | [] |
534699ed2d768e2add61 | [
2360.44,
1600.63,
1386.57,
1326.79,
1222.65
] | experimental | 9.55 (dd, J = 7.0, 1.2 Hz, 1H), 7.80 (d, J = 9.0 Hz, 1H), 7.56-7.49 (m, 3H), 7.32 (dd, J = 8.1, 1.6 Hz, 2H), 7.25 (t, J = 7.4 Hz, 1H), 7.16-7.05 (m, 6H) | 187.5, 155.1, 147.5, 138.8, 134.1, 131.9, 130.3, 129.7, 129.3, 128.4, 128.4, 127.9, 120.1, 117.6, 114.8 | O=C(c1ccccc1)c1c(-c2ccccc2)nc2ccccn12 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1] | KSJPOMOARKBATQ-UHFFFAOYSA-N | true | PMC:13164598 | CC-BY | cc by | commercial | europepmc | PMC13164598 | [
2360,
1600,
1386,
1326,
1222
] | true | false | false | false | 10.3390/molecules31091416 | pmc_v4 | B | new:hdr/opsin | true | null | [] |
e3e898aa9eed75f3c611 | [
3108.69,
1596.77,
1515.78,
1324.86,
1220.72
] | experimental | 9.65 (d, J = 6.9 Hz, 1H), 7.92 (d, J = 8.8 Hz, 3H), 7.66 (t, J = 7.9 Hz, 1H), 7.59 (d, J = 8.9 Hz, 2H), 7.27 (d, J = 6.8 Hz, 2H), 7.22 (t, J = 7.0 Hz, 1H), 7.16 (d, J = 7.4 Hz, 1H), 7.09 (t, J = 7.3 Hz, 2H) | 184.8, 155.6, 149.2, 147.5, 144.2, 133.0, 130.9, 130.4, 130.3, 129.3, 128.7, 128.2, 123.0, 119.9, 117.6, 115.8 | O=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)nc2ccccn12 | [O][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1] | RVVSJCXAELQSMU-UHFFFAOYSA-N | true | PMC:13164598 | CC-BY | cc by | commercial | europepmc | PMC13164598 | [
2360,
1600,
1386,
1326,
1222
] | true | false | false | false | 10.3390/molecules31091416 | pmc_v4 | B | hdr | true | null | [] |
f9669d870e7832bc3387 | [
2923.56,
1602.56,
1384.64,
1330.64,
1224.58
] | experimental | 9.49 (d, J = 7.0 Hz, 1H), 7.84 (d, J = 9.0 Hz, 1H), 7.59-7.48 (m, 3H), 7.32 (d, J = 6.8 Hz, 2H), 7.21-7.16 (m, 1H), 7.15-7.07 (m, 3H), 6.76 (t, J = 8.7 Hz, 2H) | 185.8, 166.2, 163.7, 154.3, 147.2, 134.8, 134.8, 133.4, 132.2, 132.1, 130.3, 129.9, 128.8, 128.3, 128.1, 119.8, 117.4, 115.1, 115.0, 114.9 | O=C(c1ccc(F)cc1)c1c(-c2ccccc2)nc2ccccn12 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1] | BBKGUSMBCHEYBI-UHFFFAOYSA-N | true | PMC:13164598 | CC-BY | cc by | commercial | europepmc | PMC13164598 | [
3108,
1596,
1515,
1324,
1220
] | true | false | false | false | 10.3390/molecules31091416 | pmc_v4 | B | hdr | true | null | [] |
9252913861015d25e499 | [
2923.56,
2360.44,
1600.63,
1384.64,
1328.71,
1222.65
] | experimental | 9.53 (d, J = 7.0 Hz, 1H), 7.88 (d, J = 9.0 Hz, 1H), 7.61-7.55 (m, 1H), 7.35 (d, J = 8.6 Hz, 2H), 7.31 (d, J = 6.9 Hz, 2H), 7.22 (d, J = 8.6 Hz, 3H), 7.14 (t, J = 7.4 Hz, 3H) | 186.1, 154.4, 147.2, 137.4, 133.2, 131.2, 131.1, 130.4, 130.1, 128.9, 128.4, 128.2, 126.9, 119.8, 117.4, 115.3 | O=C(c1ccc(Br)cc1)c1c(-c2ccccc2)nc2ccccn12 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1] | QJWHCZAOXMUYDM-UHFFFAOYSA-N | true | PMC:13164598 | CC-BY | cc by | commercial | europepmc | PMC13164598 | [
2923,
1602,
1384,
1330,
1224
] | true | false | false | false | 10.3390/molecules31091416 | pmc_v4 | B | hdr | true | null | [] |
33a4a16882a91714f757 | [
2923.56,
1610.27,
1392.35,
1326.79,
1226.5
] | experimental | 9.53 (d, J = 7.0 Hz, 1H), 7.87 (d, J = 9.0 Hz, 1H), 7.61-7.55 (m, 1H), 7.43 (d, J = 8.5 Hz, 2H), 7.32-7.28 (m, 2H), 7.20 (t, J = 8.6 Hz, 3H), 7.16-7.10 (m, 3H) | 186.3, 154.6, 147.2, 138.0, 137.1, 133.3, 131.0, 130.4, 130.0, 128.8, 128.5, 128.1, 119.8, 117.4, 115.2, 99.3 | O=C(c1ccc(I)cc1)c1c(-c2ccccc2)nc2ccccn12 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1] | PSNCMZSXGJQEIT-UHFFFAOYSA-N | true | PMC:13164598 | CC-BY | cc by | commercial | europepmc | PMC13164598 | [
2923,
1610,
1392,
1326,
1226
] | true | false | false | false | 10.3390/molecules31091416 | pmc_v4 | B | hdr | true | null | [] |
8f742f58cbf4fa363cc1 | [
2931.27,
1596.77,
1388.5,
1328.71,
1251.58
] | experimental | 9.52 (d, J = 7.0 Hz, 1H), 7.86 (d, J = 9.0 Hz, 1H), 7.55 (dd, J = 15.1, 7.5 Hz, 3H), 7.29 (t, J = 8.6 Hz, 3H), 7.12 (q, J = 7.5 Hz, 3H), 6.62 (d, J = 8.9 Hz, 2H), 3.72 (s, 3H) | 187.4, 160.1, 153.7, 146.9, 138.5, 132.1, 131.7, 129.9, 129.7, 128.4, 128.0, 125.6, 119.6, 117.1, 115.0, 113.5, 55.4 | COc1ccc(-c2nc3ccccn3c2C(=O)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | DLMGLQQJENYBTE-UHFFFAOYSA-N | true | PMC:13164598 | CC-BY | cc by | commercial | europepmc | PMC13164598 | [
2923,
1610,
1392,
1326,
1226
] | true | false | false | false | 10.3390/molecules31091416 | pmc_v4 | B | hdr | true | null | [] |
End of preview.
IRexp: experimental IR band lists
IRexp is an openly redistributable collection of experimental infrared band lists mined from open-access chemistry literature (PMC Open Access main text and supporting information) and a Chemotion deposit, often with co-reported ¹H/¹³C NMR strings and resolved structures (SMILES / InChIKey / SELFIES).
Important: IRexp contains band lists (peak positions in cm⁻¹), not digitised absorbance traces.
This repository is the Scientific Data dataset of record (DoR) for the commercial (CC-BY / CC0) pool, plus separately licensed companions on the same revision. It is a data release only: no model scores are shipped here.
Files on this revision
| Config / file | Records | Role |
|---|---|---|
commercial / data/irexp_commercial.jsonl.gz |
163,931 | Dataset of record: CC-BY + CC0; CC-BY-4.0 packaging |
resolved_commercial / data/irexp_resolved_commercial.jsonl.gz |
67,235 | Commercial rows with a structure (tiers A–D) |
train_no_bench_commercial / data/train_no_bench_commercial.jsonl.gz |
67,093 | That subset without the 248 benchmark InChIKey-14 keys |
sharealike / data/irexp_sharealike.jsonl.gz |
1,897 | Companion: Chemotion + rare PMC ShareAlike; CC-BY-SA-4.0; excluded from the CC-BY DoR |
non_commercial / data/irexp_non_commercial.jsonl.gz |
65,007 | Companion: NC* (CC-BY-NC, CC-BY-NC-ND, CC-BY-NC-SA, stamped per row); excluded from the CC-BY DoR |
other / data/irexp_other.jsonl.gz |
5 | Companion: CC-BY-ND; excluded from the CC-BY DoR |
structure_quarantine / data/structure_quarantine.jsonl.gz |
8,431 | Ids only: tier-X structures withheld (8,132) plus formula–NMR diagnostic flags (299) |
Also present: data/seen_papers.txt.gz (220,159 PMC identifiers scanned), data/irexp_release_build_stats.json, data/SHA256SUMS.txt, NOTICE, LICENCE_REMEDIATION.md, scripts/release_check.py, scripts/build_release.py.
Public downloadable total (commercial + non-commercial + ShareAlike + ND): 230,840. The research corpus is 239,735 records; the 8,895 rows with an empty or unknown licence are not redistributed.
What changed in this release
- IR-attachment fix (v4 parser). IR blocks are assigned within each compound's own section of the experimental text instead of to the nearest NMR block. Rows whose IR belonged to a neighbouring compound were repaired or removed. The PMC main-text part is now 116,320 research rows (previously 119,345).
- Supporting-information expansion. 121,527 new band lists from the SI files of 5,688 PMC Open Access papers, parsed with the same rules (≥3 bands, 400–4000 cm⁻¹, within-list integer-band dedup, dedup against existing rows, licence join per article). Rows from articles without a redistributable licence were not kept.
- Strict structure tiers. Every structure now carries
structure_tier:
| Tier | Rule | Research corpus (239,735) |
|---|---|---|
| A | formula/HRMS match in the compound's own block plus an independent second method (PubChem name lookup or OCSR drawing) agreeing on InChIKey-14 | 7,366 |
| B | formula/HRMS match in the own block | 48,669 |
| C | no formula; the source passed a ≥97% held-out agreement check | 21,455 |
| D | IR-only rows, OCSR without a formula, or the Chemotion deposit structure on IR-only rows | 24,134 |
| X | contradiction (for example IR and NMR from two different compounds, invalid or salt structure): structure withheld, row kept | 8,473 |
| none | no structure | 129,638 |
Tiers A–B: 56,035 (23.4%). Tiers A–D (rows with a released structure): 101,624 (42.4%). OCSR alone is never tier A. Methods ship only at ≥97% held-out precision.
New and changed columns
structure_tier(A/B/C/D/X/null),structure_method,structure_second_method(tier A only),formula_match,structure_flags(formula_conflict,pubchem_conflict, IR plausibility flags; flag-only).source_set:pmc_v4(main text),si_2026(supporting information),chemotion.- SI rows also carry
si_label,si_name,ir_raw(author IR string) andparser. ir_bands_old_cm-1on SI rows is the list before within-list integer dedup.ir_table_flatten_suspectis null on SI rows (not computed for that set).
Quality checks (automated and AI audits; not human audits)
- SI band lists, AI audit of 150 random rows: bands correct 149/150, compound attribution 149/150, experimental IR 150/150.
- SI structures before strict tiers, AI audit of 150 random resolved rows: 146/150 correct (Wilson 95% CI 93.3–99.0%).
- Formula-check promotions on the main text, AI audit: 40/40 correct (Wilson 91.2–100%).
- OCSR label-B rule on 100 held-out papers: 104/104 (Wilson 96.4–100%). On the full main-text OCSR run the same rule scored 95.1%, below the 97% bar, so those structures were shipped as tier D only.
- IR/NMR split headings: 12/12 verified as genuine separate compounds (these rows are tier X).
Licence
- Commercial DoR: YAML
cc-by-4.0packaging; per-record source licences stamped. - ShareAlike companion: CC-BY-SA-4.0. Do not relicense as CC-BY.
- Non-commercial companion: YAML lists
cc-by-nc-4.0so the card reflects the NC pool; the per-row policy licences apply (CC-BY-NC, CC-BY-NC-ND, CC-BY-NC-SA). Not part of the CC-BY DoR. - Other companion: five CC-BY-ND rows; not part of the CC-BY DoR.
- Every row carries
license,license_pool,license_raw,license_source, plussource_doi/pmcid/doi. - Only extracted numbers and identifiers are redistributed; no article text, figures or PDFs.
Load
from datasets import load_dataset
dor = load_dataset("ilkhamfy/IRexp", "commercial", split="train")
res = dor.filter(lambda r: r["structure_tier"] in ("A", "B")) # formula-verified structures
nc = load_dataset("ilkhamfy/IRexp", "non_commercial", split="train")
Training without benchmark leakage
train_no_bench_commercial withholds the 248 InChIKey-14 keys of the locked benchmark rounds (locked 194 and electrolyte). Keys of later expansion rounds are not filtered, so fine-tuned models should be scored on the locked 194.
Citation
Cite the Scientific Data Data Descriptor (when published) and this Hub revision. Zenodo version DOI for the commercial files of this release: https://doi.org/10.5281/zenodo.23463965 (concept DOI, always the latest version: https://doi.org/10.5281/zenodo.22822284).
Links
- Dataset: https://huggingface.co/datasets/ilkhamfy/IRexp
- Manuscript / figures: https://github.com/IlkhamFY/IRexp
- Extraction tooling: https://github.com/IlkhamFY/spectro-agent
- Licence details:
NOTICE,LICENCE_REMEDIATION.md
Previous revision
4312254c279300f881ad12671476e877027ed3da: commercial DoR 88,519 (archived at https://doi.org/10.5281/zenodo.23023528).
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