Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.1c03206 | C(#CC/C(=C\CC)C(=O)OC)C(=O)OCC | 2 | 2 | [0.15105939 0.56796877 0.3032234 0.61953126] | [0.14912627 0.64101564 0.84946742 0.70976565] | 1H NMR | 400 MHz | CDCl3 | 6.93 (t, J = 7.5 Hz, 1H), 4.20 (q, J = 7.1 Hz, 2H), 3.78 (s, 3H), 3.37 (s, 2H), 2.34-2.25 (m, 2H), 1.29 (t, J = 7.1 Hz, 3H), 1.11 (t, J = 7.5 Hz, 3H) | null | [('t', ['7.5Hz'], '1H', 6.93, 6.93), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('s', [], '3H', 3.78, 3.78), ('s', [], '2H', 3.37, 3.37), ('m', [], '2H', 2.34, 2.25), ('t', ['7.1Hz'], '3H', 1.29, 1.29), ('t', ['7.5Hz'], '3H', 1.11, 1.11)] | 16 | 7 | 16 |
10.1021_acs.orglett.1c03206 | C(#CC/C(=C\CC)C(=O)OC)C(=O)OCC | 2 | 2 | [0.15105939 0.56796877 0.3032234 0.61953126] | [0.14912627 0.64101564 0.84946742 0.70976565] | 13C NMR | 100 MHz | CDCl3 | 166.8, 153.8, 148.0, 125.0, 85.9, 72.7, 62.0, 52.3, 22.6, 16.5, 14.1, 13.0 | null | [(166.8, None, None), (153.8, None, None), (148.0, None, None), (125.0, None, None), (85.9, None, None), (72.7, None, None), (62.0, None, None), (52.3, None, None), (22.6, None, None), (16.5, None, None), (14.1, None, None), (13.0, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c03206 | C(C=C(CC#CC(=O)OCC)C(=O)OC)CC | 3 | 3 | [0.15105939 0.09697266 0.29880486 0.14853516] | [0.14912627 0.16894533 0.84946742 0.23730471] | 1H NMR | 400 MHz | CDCl3 | 6.94 (t, J = 7.5 Hz, 1H), 4.20 (q, J = 7.1 Hz, 2H), 3.78 (s, 3H), 3.37 (s, 2H), 2.25 (q, J = 7.5 Hz, 2H), 1.58-1.48 (m, 2H), 1.29 (t, J = 7.1 Hz, 3H), 0.97 (t, J = 7.4 Hz, 3H) | null | [('t', ['7.5Hz'], '1H', 6.94, 6.94), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('s', [], '3H', 3.78, 3.78), ('s', [], '2H', 3.37, 3.37), ('q', ['7.5Hz'], '2H', 2.25, 2.25), ('m', [], '2H', 1.58, 1.48), ('t', ['7.1Hz'], '3H', 1.29, 1.29), ('t', ['7.4Hz'], '3H', 0.97, 0.97)] | 18 | 8 | 18 |
10.1021_acs.orglett.1c03206 | C(C=C(CC#CC(=O)OCC)C(=O)OC)CC | 3 | 3 | [0.15105939 0.09697266 0.29880486 0.14853516] | [0.14912627 0.16894533 0.84946742 0.23730471] | 13C NMR | 100 MHz | CDCl3 | 166.8, 153.8, 146.5, 125.6, 85.9, 72.7, 61.9, 52.3, 31.1, 21.8, 16.7, 14.1, 14.0 | null | [(166.8, None, None), (153.8, None, None), (146.5, None, None), (125.6, None, None), (85.9, None, None), (72.7, None, None), (61.9, None, None), (52.3, None, None), (31.1, None, None), (21.8, None, None), (16.7, None, None), (14.1, None, None), (14.0, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c03206 | C(/C=C(\CC#CC(=O)OCC)C(=O)OC)C(C)C | 3 | 3 | [0.15078323 0.44843751 0.30626117 0.50000004] | [0.14912627 0.52070317 0.84946742 0.58945315] | 1H NMR | 400 MHz | CDCl3 | 6.97 (t, J = 7.6 Hz, 1H), 4.20 (q, J = 7.1 Hz, 2H), 3.78 (s, 3H), 3.37 (s, 2H), 2.19-2.14 (m, 2H), 1.83-1.76 (m, 1H), 1.29 (t, J = 7.1 Hz, 3H), 0.97 (s, 3H), 0.95 (s, 3H) | null | [('t', ['7.6Hz'], '1H', 6.97, 6.97), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('s', [], '3H', 3.78, 3.78), ('s', [], '2H', 3.37, 3.37), ('m', [], '2H', 2.19, 2.14), ('m', [], '1H', 1.83, 1.76), ('t', ['7.1Hz'], '3H', 1.29, 1.29), ('s', [], '3H', 0.97, 0.97), ('s', [], '3H', 0.95, 0.95)] | 20 | 8 | 20 |
10.1021_acs.orglett.1c03206 | C(/C=C(\CC#CC(=O)OCC)C(=O)OC)C(C)C | 3 | 3 | [0.15078323 0.44843751 0.30626117 0.50000004] | [0.14912627 0.52070317 0.84946742 0.58945315] | 13C NMR | 100 MHz | CDCl3 | 166.7, 153.8, 145.6, 126.0, 85.9, 72.7, 61.9, 52.3, 38.1, 28.3, 22.6 (2C), 16.7, 14.1 | null | [(166.7, None, None), (153.8, None, None), (145.6, None, None), (126.0, None, None), (85.9, None, None), (72.7, None, None), (61.9, None, None), (52.3, None, None), (38.1, None, None), (28.3, None, None), (22.6, None, None), (16.7, None, None), (14.1, None, None)] | 14 | 13 | 13 |
10.1021_acs.orglett.1c03206 | C(/C=C/CC#CC(=O)OCC)CCC | 3 | 3 | [0.15105939 0.79531251 0.33581025 0.82812507] | [0.14912627 0.85468754 0.84946742 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 5.73-5.65 (m, 1H), 5.40-5.32 (m, 1H), 4.23 (q, J = 7.1 Hz, 2H), 3.05 (ddd, J = 5.7, 2.6, 1.2 Hz, 2H), 2.03 (td, J = 8.0, 1.2 Hz, 2H), 1.37-1.28 (m, 7H), 0.89 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 5.73, 5.65), ('m', [], '1H', 5.4, 5.32), ('q', ['7.1Hz'], '2H', 4.23, 4.23), ('ddd', ['5.7Hz', '2.6Hz', '1.2Hz'], '2H', 3.05, 3.05), ('td', ['8.0Hz', '1.2Hz'], '2H', 2.03, 2.03), ('m', [], '7H', 1.37, 1.28), ('t', ['7.1Hz'], '3H', 0.89, 0.89)] | 18 | 9 | 18 |
10.1021_acs.orglett.1c03206 | C(/C=C/CC#CC(=O)OCC)CCC | 3 | 3 | [0.15105939 0.79531251 0.33581025 0.82812507] | [0.14912627 0.85468754 0.84946742 0.89531253] | 13C NMR | 100MHz | CDCl3 | 154.0, 134.3, 121.2, 87.0, 74.4, 62.0, 32.1, 31.4, 22.3, 22.0, 14.2, 14.0 | null | [(154.0, None, None), (134.3, None, None), (121.2, None, None), (87.0, None, None), (74.4, None, None), (62.0, None, None), (32.1, None, None), (31.4, None, None), (22.3, None, None), (22.0, None, None), (14.2, None, None), (14.0, None, None)] | 12 | 12 | 12 |
10.1039_c4ob02602k | COc1ccccc1C=CC=C1C=C2OCOC2=CC1=O | 1 | 1 | [0.15078323 0.42500001 0.32255458 0.54140626] | [0.33995265 0.42578129 0.84836274 0.55234377] | 1H NMR | 400 MHz | CD2Cl2 | 7.35 (ddd, J = 7.9, 1.4, 0.4 Hz, 1H), 7.24-7.10 (m, 1H), 6.83 (dd, J = 11.7, 4.1 Hz, 2H), 6.42 (s, 1H), 6.35-6.19 (m, 2H), 6.11 (dd, J = 3.6, 1.7 Hz, 1H), 5.78 (ddd, J = 4.7, 1.2, 0.5 Hz, 2H), 5.61 (d, J = 3.7 Hz, 1H), 3.77 (s, 3H) | null | [('ddd', ['7.9Hz', '1.4Hz', '0.4Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.24, 7.1), ('dd', ['11.7Hz', '4.1Hz'], '2H', 6.83, 6.83), ('s', [], '1H', 6.42, 6.42), ('m', [], '2H', 6.35, 6.19), ('dd', ['3.6Hz', '1.7Hz'], '1H', 6.11, 6.11), ('ddd', ['4.7Hz', '1.2Hz', '0.5Hz'], '2H', 5.78, 5.78), ('d', ['3.7Hz'], '1H', 5.61,... | 14 | 11 | 14 |
10.1039_c4ob02602k | COc1ccccc1C=CC=C1C=C2OCOC2=CC1=O | 1 | 1 | [0.15078323 0.42500001 0.32255458 0.54140626] | [0.33995265 0.42578129 0.84836274 0.55234377] | 13C NMR | 101 MHz | CD2Cl2 | 155.36, 148.10, 147.06, 140.94, 128.47, 128.04, 126.83, 122.73, 121.59, 119.69, 113.67, 109.96, 105.00, 100.43, 97.70, 70.61, 54.71 | null | [(155.36, None, None), (148.1, None, None), (147.06, None, None), (140.94, None, None), (128.47, None, None), (128.04, None, None), (126.83, None, None), (122.73, None, None), (121.59, None, None), (119.69, None, None), (113.67, None, None), (109.96, None, None), (105.0, None, None), (100.43, None, None), (97.7, None, ... | 17 | 17 | 17 |
10.1039_c4ob02602k | O=C1C=C2OCOC2=C/C1=C\C=C\c1cccc2ccccc12 | 1 | 1 | [0.15078323 0.73125003 0.29742406 0.84843753] | [0.14581235 0.73125003 0.84946742 0.87968753] | 1H NMR | 400 MHz | CDCl3 | 8.18 (d, J = 8.3 Hz, 1H), 7.99 (d, J = 14.9 Hz, 1H), 7.87 (t, J = 6.7 Hz, 3H), 7.75 (d, J = 12.2 Hz, 1H), 7.55 (ddd, J = 20.5, 14.7, 7.3 Hz, 3H), 7.38 (dd, J = 14.9, 12.3 Hz, 1H), 6.65 (s, 1H), 5.98 (s, 1H), 5.93 (d, J = 6.7 Hz, 2H) | null | [('d', ['8.3Hz'], '1H', 8.18, 8.18), ('d', ['14.9Hz'], '1H', 7.99, 7.99), ('t', ['6.7Hz'], '3H', 7.87, 7.87), ('d', ['12.2Hz'], '1H', 7.75, 7.75), ('ddd', ['20.5Hz', '14.7Hz', '7.3Hz'], '3H', 7.55, 7.55), ('dd', ['14.9Hz', '12.3Hz'], '1H', 7.38, 7.38), ('s', [], '1H', 6.65, 6.65), ('s', [], '1H', 5.98, 5.98), ('d', ['6... | 14 | 13 | 14 |
10.1039_c4ob02602k | O=C1C=C2OCOC2=CC1=CC=Cc1cccs1 | 2 | 2 | [0.15050707 0.26210939 0.299081 0.37070315] | [0.14526003 0.25859376 0.84781045 0.4683594 ] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 12.3 Hz, 1H), 7.36 (d, J = 5.0 Hz, 1H), 7.29-7.19 (m, 2H), 7.09-6.98 (m, 2H), 6.57 (s, 1H), 5.94 (s, 1H), 5.90 (s, 2H) | null | [('d', ['12.3Hz'], '1H', 7.54, 7.54), ('d', ['5.0Hz'], '1H', 7.36, 7.36), ('m', [], '2H', 7.29, 7.19), ('m', [], '2H', 7.09, 6.98), ('s', [], '1H', 6.57, 6.57), ('s', [], '1H', 5.94, 5.94), ('s', [], '2H', 5.9, 5.9)] | 10 | 9 | 10 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1ccccc1)OCO3 | 2 | 2 | [0.15133554 0.7910157 0.32255458 0.90937504] | [0.33912419 0.7917969 0.84836274 0.89218756] | 1H NMR | 400 MHz | CD3COCD3 | 7.49-7.42 (m, 2H), 7.36-7.27 (m, 2H), 7.26-7.18 (m, 1H), 6.71 (s, 1H), 6.64-6.51 (m, 2H), 6.24-6.17 (m, 1H), 6.11 (s, 2H), 6.00 (dd, J = 6.5, 0.9 Hz, 2H), 4.22 (d, J = 8.5 Hz, 1H) | null | [('m', [], '2H', 7.49, 7.42), ('m', [], '2H', 7.36, 7.27), ('m', [], '1H', 7.26, 7.18), ('s', [], '1H', 6.71, 6.71), ('m', [], '2H', 6.64, 6.51), ('m', [], '1H', 6.24, 6.17), ('s', [], '2H', 6.11, 6.11), ('dd', ['6.5Hz', '0.9Hz'], '2H', 6.0, 6.0), ('d', ['8.5Hz'], '1H', 4.22, 4.22)] | 14 | 10 | 14 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1ccccc1)OCO3 | 2 | 2 | [0.15133554 0.7910157 0.32255458 0.90937504] | [0.33912419 0.7917969 0.84836274 0.89218756] | 13C NMR | 101 MHz | CD3COCD3 | 161.27, 161.24, 148.37, 145.59, 144.13, 137.80, 133.29, 130.64, 129.41, 128.36, 127.39, 120.30, 115.06, 108.35, 102.78, 98.69, 56.82, 40.15 | null | [(161.27, None, None), (161.24, None, None), (148.37, None, None), (145.59, None, None), (144.13, None, None), (137.8, None, None), (133.29, None, None), (130.64, None, None), (129.41, None, None), (128.36, None, None), (127.39, None, None), (120.3, None, None), (115.06, None, None), (108.35, None, None), (102.78, None... | 19 | 17 | 18 |
10.1039_c4ob02602k | COc1ccc(/C=C/[C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1 | 3 | 3 | [0.15105939 0.41562502 0.32227844 0.55937503] | [0.14802163 0.41093753 0.85057205 0.75937506] | 1H NMR | 400 MHz | CD3COCD3 | 7.41-7.36 (m, 2H), 6.90-6.85 (m, 2H), 6.69 (t, J = 2.2 Hz, 1H), 6.53 (t, J = 7.8 Hz, 2H), 6.07 (s, 2H), 6.02 (dd, J = 12.9, 4.4 Hz, 1H), 5.99 (dd, J = 6.5, 1.0 Hz, 2H), 4.17 (d, J = 8.5 Hz, 1H), 3.78 (s, 3H) | null | [('m', [], '2H', 7.41, 7.36), ('m', [], '2H', 6.9, 6.85), ('t', ['2.2Hz'], '1H', 6.69, 6.69), ('t', ['7.8Hz'], '2H', 6.53, 6.53), ('s', [], '2H', 6.07, 6.07), ('dd', ['12.9Hz', '4.4Hz'], '1H', 6.02, 6.02), ('dd', ['6.5Hz', '1.0Hz'], '2H', 5.99, 5.99), ('d', ['8.5Hz'], '1H', 4.17, 4.17), ('s', [], '3H', 3.78, 3.78)] | 16 | 10 | 16 |
10.1039_c4ob02602k | COc1ccc(/C=C/[C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1 | 3 | 3 | [0.15105939 0.41562502 0.32227844 0.55937503] | [0.14802163 0.41093753 0.85057205 0.75937506] | 13C NMR | 101 MHz | CD3COCD3 | 161.16, 161.14, 160.35, 148.29, 145.55, 144.11, 131.07, 130.39, 130.19, 128.59, 120.35, 115.34, 114.82, 108.36, 102.75, 98.64, 57.15, 55.57, 40.19 | null | [(161.16, None, None), (161.14, None, None), (160.35, None, None), (148.29, None, None), (145.55, None, None), (144.11, None, None), (131.07, None, None), (130.39, None, None), (130.19, None, None), (128.59, None, None), (120.35, None, None), (115.34, None, None), (114.82, None, None), (108.36, None, None), (102.75, No... | 20 | 18 | 19 |
10.1039_c4ob02602k | COc1ccccc1/C=C/[C@@H]1C(C#N)=C(N)Oc2cc3c(cc21)OCO3 | 4 | 4 | [0.15105939 0.09121094 0.33884802 0.20800783] | [0.35376064 0.09218751 0.84836274 0.21953126] | 1H NMR | 400 MHz | CD3COCD3 | 7.48 (dd, J = 7.7, 1.7 Hz, 1H), 7.22 (ddd, J = 8.4, 7.4, 1.7 Hz, 1H), 6.97 (dd, J = 8.3, 0.8 Hz, 1H), 6.91-6.85 (m, 2H), 6.70 (d, J = 0.4 Hz, 1H), 6.55 (s, 1H), 6.19 (dd, J = 15.8, 8.6 Hz, 1H), 6.09 (s, 2H), 6.00 (dd, J = 6.1, 1.0 Hz, 2H), 4.21 (d, J = 8.6 Hz, 1H), 3.85 (s, 3H) | null | [('dd', ['7.7Hz', '1.7Hz'], '1H', 7.48, 7.48), ('ddd', ['8.4Hz', '7.4Hz', '1.7Hz'], '1H', 7.22, 7.22), ('dd', ['8.3Hz', '0.8Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 6.91, 6.85), ('d', ['0.4Hz'], '1H', 6.7, 6.7), ('s', [], '1H', 6.55, 6.55), ('dd', ['15.8Hz', '8.6Hz'], '1H', 6.19, 6.19), ('s', [], '2H', 6.09, 6.09), ('d... | 16 | 12 | 16 |
10.1039_c4ob02602k | COc1ccccc1/C=C/[C@@H]1C(C#N)=C(N)Oc2cc3c(cc21)OCO3 | 4 | 4 | [0.15105939 0.09121094 0.33884802 0.20800783] | [0.35376064 0.09218751 0.84836274 0.21953126] | 13C NMR | 101 MHz | CD3COCD3 | 161.15, 157.87, 148.31, 145.55, 144.11, 133.60, 129.56, 127.64, 126.35, 125.42, 121.38, 120.34, 115.28, 112.01, 108.40, 102.76, 98.65, 57.13, 55.87, 40.65 | null | [(161.15, None, None), (157.87, None, None), (148.31, None, None), (145.55, None, None), (144.11, None, None), (133.6, None, None), (129.56, None, None), (127.64, None, None), (126.35, None, None), (125.42, None, None), (121.38, None, None), (120.34, None, None), (115.28, None, None), (112.01, None, None), (108.4, None... | 20 | 20 | 20 |
10.1039_c4ob02602k | Cc1ccc(/C=C/[C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1 | 4 | 4 | [0.15050707 0.53593753 0.32200227 0.67187507] | [0.14802163 0.53671877 0.84836274 0.85937507] | 1H NMR | 400 MHz | CD3COCD3 | 7.33 (d, J = 8.2 Hz, 2H), 7.12 (d, J = 7.9 Hz, 2H), 6.75-6.66 (m, 1H), 6.55 (dd, J = 12.6, 3.0 Hz, 2H), 6.13 (dd, J = 15.6, 8.5 Hz, 1H), 6.03-5.94 (m, 2H), 4.19 (d, J = 8.5 Hz, 1H), 2.29 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.33, 7.33), ('d', ['7.9Hz'], '2H', 7.12, 7.12), ('m', [], '1H', 6.75, 6.66), ('dd', ['12.6Hz', '3.0Hz'], '2H', 6.55, 6.55), ('dd', ['15.6Hz', '8.5Hz'], '1H', 6.13, 6.13), ('m', [], '2H', 6.03, 5.94), ('d', ['8.5Hz'], '1H', 4.19, 4.19), ('s', [], '3H', 2.29, 2.29)] | 16 | 10 | 14 |
10.1039_c4ob02602k | Cc1ccc(/C=C/[C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1 | 4 | 4 | [0.15050707 0.53593753 0.32200227 0.67187507] | [0.14802163 0.53671877 0.84836274 0.85937507] | 13C NMR | 101 MHz | CD3COCD3 | 161.20, 148.32, 145.57, 144.10, 138.04, 135.01, 132.28, 130.55, 130.04, 127.33, 127.19, 120.36, 115.19, 108.35, 102.77, 98.68, 56.93, 40.14, 21.18 | null | [(161.2, None, None), (148.32, None, None), (145.57, None, None), (144.1, None, None), (138.04, None, None), (135.01, None, None), (132.28, None, None), (130.55, None, None), (130.04, None, None), (127.33, None, None), (127.19, None, None), (120.36, None, None), (115.19, None, None), (108.35, None, None), (102.77, None... | 20 | 18 | 19 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1ccc(F)cc1)OCO3 | 5 | 5 | [0.15078323 0.15957033 0.32283075 0.29785158] | [0.33912419 0.16171875 0.84836274 0.31718753] | 1H NMR | 400 MHz | CD3COCD3 | 7.56-7.45 (m, 2H), 7.14-7.02 (m, 2H), 6.70 (t, J = 2.2 Hz, 1H), 6.64-6.52 (m, 2H), 6.15 (dd, J = 15.6, 8.5 Hz, 1H), 6.00 (dd, J = 6.2, 1.0 Hz, 2H), 4.21 (d, J = 8.5 Hz, 1H) | null | [('m', [], '2H', 7.56, 7.45), ('m', [], '2H', 7.14, 7.02), ('t', ['2.2Hz'], '1H', 6.7, 6.7), ('m', [], '2H', 6.64, 6.52), ('dd', ['15.6Hz', '8.5Hz'], '1H', 6.15, 6.15), ('dd', ['6.2Hz', '1.0Hz'], '2H', 6.0, 6.0), ('d', ['8.5Hz'], '1H', 4.21, 4.21)] | 13 | 9 | 11 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1ccc(F)cc1)OCO3 | 5 | 5 | [0.15078323 0.15957033 0.32283075 0.29785158] | [0.33912419 0.16171875 0.84836274 0.31718753] | 13C NMR | 101 MHz | CD3COCD3 | 163.12, 161.22, 148.38, 145.59, 144.11, 134.27, 133.26, 129.41, 129.23, 129.15, 120.27, 116.13, 108.34, 102.79, 98.68, 56.74, 40.10 | null | [(163.12, None, None), (161.22, None, None), (148.38, None, None), (145.59, None, None), (144.11, None, None), (134.27, None, None), (133.26, None, None), (129.41, None, None), (129.23, None, None), (129.15, None, None), (120.27, None, None), (116.13, None, None), (108.34, None, None), (102.79, None, None), (98.68, Non... | 19 | 17 | 17 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1ccc(Cl)cc1)OCO3 | 5 | 5 | [0.15050707 0.57578127 0.32200227 0.73359379] | [0.14691699 0.57890628 0.85112439 0.90078126] | 1H NMR | 400 MHz | CD3COCD3 | 7.48 (d, J = 8.5 Hz, 2H), 7.34 (dd, J = 6.3, 4.5 Hz, 2H), 6.70 (s, 1H), 6.63-6.53 (m, 2H), 6.23 (dd, J = 15.6, 8.5 Hz, 1H), 6.13 (s, 1H), 6.00 (d, J = 5.6 Hz, 2H), 4.22 (d, J = 8.4 Hz, 1H) | null | [('d', ['8.5Hz'], '2H', 7.48, 7.48), ('dd', ['6.3Hz', '4.5Hz'], '2H', 7.34, 7.34), ('s', [], '1H', 6.7, 6.7), ('m', [], '2H', 6.63, 6.53), ('dd', ['15.6Hz', '8.5Hz'], '1H', 6.23, 6.23), ('s', [], '1H', 6.13, 6.13), ('d', ['5.6Hz'], '2H', 6.0, 6.0), ('d', ['8.4Hz'], '1H', 4.22, 4.22)] | 13 | 9 | 12 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1ccc(Cl)cc1)OCO3 | 5 | 5 | [0.15050707 0.57578127 0.32200227 0.73359379] | [0.14691699 0.57890628 0.85112439 0.90078126] | 13C NMR | 101 MHz | CD3COCD3 | 161.28, 148.41, 145.61, 144.13, 136.70, 134.27, 133.44, 129.46, 129.29, 128.95, 120.26, 114.83, 108.33, 102.80, 98.71, 56.54, 40.10 | null | [(161.28, None, None), (148.41, None, None), (145.61, None, None), (144.13, None, None), (136.7, None, None), (134.27, None, None), (133.44, None, None), (129.46, None, None), (129.29, None, None), (128.95, None, None), (120.26, None, None), (114.83, None, None), (108.33, None, None), (102.8, None, None), (98.71, None,... | 19 | 17 | 17 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1ccc(Br)cc1)OCO3 | 6 | 6 | [0.15078323 0.14501954 0.32200227 0.28320314] | [0.33857185 0.14736329 0.84781045 0.30195315] | 1H NMR | 400 MHz | CD3COCD3 | 7.49 (d, J = 8.6 Hz, 2H), 7.42 (d, J = 8.5 Hz, 2H), 6.76-6.68 (m, 1H), 6.63-6.50 (m, 2H), 6.25 (dd, J = 15.6, 8.4 Hz, 1H), 6.16 (d, J = 16.3 Hz, 2H), 6.02-5.97 (m, 2H), 4.22 (d, J = 8.4 Hz, 1H) | null | [('d', ['8.6Hz'], '2H', 7.49, 7.49), ('d', ['8.5Hz'], '2H', 7.42, 7.42), ('m', [], '1H', 6.76, 6.68), ('m', [], '2H', 6.63, 6.5), ('dd', ['15.6Hz', '8.4Hz'], '1H', 6.25, 6.25), ('d', ['16.3Hz'], '2H', 6.16, 6.16), ('m', [], '2H', 6.02, 5.97), ('d', ['8.4Hz'], '1H', 4.22, 4.22)] | 13 | 9 | 13 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1ccc(Br)cc1)OCO3 | 6 | 6 | [0.15078323 0.14501954 0.32200227 0.28320314] | [0.33857185 0.14736329 0.84781045 0.30195315] | 13C NMR | 101 MHz | CD3COCD3 | 161.32, 148.42, 145.61, 144.16, 137.11, 134.39, 132.45, 129.33, 129.27, 121.56, 120.25, 114.80, 108.32, 102.80, 98.70, 56.55, 40.14 | null | [(161.32, None, None), (148.42, None, None), (145.61, None, None), (144.16, None, None), (137.11, None, None), (134.39, None, None), (132.45, None, None), (129.33, None, None), (129.27, None, None), (121.56, None, None), (120.25, None, None), (114.8, None, None), (108.32, None, None), (102.8, None, None), (98.7, None, ... | 19 | 17 | 17 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1cccs1)OCO3 | 6 | 6 | [0.15078323 0.56757817 0.32200227 0.67617189] | [0.33912419 0.56562504 0.84946742 0.69218753] | 1H NMR | 400 MHz | DMSO-d6 | 7.39 (d, J = 5.1 Hz, 1H), 7.11 (d, J = 3.4 Hz, 1H), 7.01 (dd, J = 5.1, 3.5 Hz, 1H), 6.90 (s, 2H), 6.74 (s, 1H), 6.72-6.61 (m, 2H), 6.02 (dd, J = 11.7, 0.9 Hz, 2H), 5.90 (dd, J = 15.4, 8.2 Hz, 1H), 4.16 (d, J = 8.2 Hz, 1H) | null | [('d', ['5.1Hz'], '1H', 7.39, 7.39), ('d', ['3.4Hz'], '1H', 7.11, 7.11), ('dd', ['5.1Hz', '3.5Hz'], '1H', 7.01, 7.01), ('s', [], '2H', 6.9, 6.9), ('s', [], '1H', 6.74, 6.74), ('m', [], '2H', 6.72, 6.61), ('dd', ['11.7Hz', '0.9Hz'], '2H', 6.02, 6.02), ('dd', ['15.4Hz', '8.2Hz'], '1H', 5.9, 5.9), ('d', ['8.2Hz'], '1H', 4... | 12 | 10 | 12 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1cccs1)OCO3 | 6 | 6 | [0.15078323 0.56757817 0.32200227 0.67617189] | [0.33912419 0.56562504 0.84946742 0.69218753] | 13C NMR | 101 MHz | DMSO-d6 | 160.49, 146.96, 144.07, 142.72, 141.13, 132.17, 127.70, 126.22, 124.82, 122.32, 120.53, 113.79, 107.28, 101.66, 97.85, 53.22, 38.28 | null | [(160.49, None, None), (146.96, None, None), (144.07, None, None), (142.72, None, None), (141.13, None, None), (132.17, None, None), (127.7, None, None), (126.22, None, None), (124.82, None, None), (122.32, None, None), (120.53, None, None), (113.79, None, None), (107.28, None, None), (101.66, None, None), (97.85, None... | 17 | 17 | 17 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1cccc2ccccc12)OCO3 | 7 | 7 | [0.15105939 0.14687501 0.32283075 0.26406251] | [0.33857185 0.14765626 0.84891508 0.27460938] | 1H NMR | 400 MHz | CD3COCD3 | 8.29 (d, J = 8.4 Hz, 1H), 7.91 (dd, J = 8.3, 1.1 Hz, 1H), 7.84 (d, J = 8.2 Hz, 1H), 7.66 (d, J = 7.2 Hz, 1H), 7.60-7.50 (m, 2H), 7.45 (dd, J = 19.1, 11.5 Hz, 2H), 6.85 (d, J = 0.4 Hz, 1H), 6.58 (s, 1H), 6.24-6.18 (m, 1H), 6.16 (s, 2H), 6.01 (dd, J = 7.6, 1.0 Hz, 2H), 4.41 (d, J = 8.4 Hz, 1H) | null | [('d', ['8.4Hz'], '1H', 8.29, 8.29), ('dd', ['8.3Hz', '1.1Hz'], '1H', 7.91, 7.91), ('d', ['8.2Hz'], '1H', 7.84, 7.84), ('d', ['7.2Hz'], '1H', 7.66, 7.66), ('m', [], '2H', 7.6, 7.5), ('dd', ['19.1Hz', '11.5Hz'], '2H', 7.45, 7.45), ('d', ['0.4Hz'], '1H', 6.85, 6.85), ('s', [], '1H', 6.58, 6.58), ('m', [], '1H', 6.24, 6.1... | 16 | 14 | 16 |
10.1039_c4ob02602k | N#CC1=C(N)Oc2cc3c(cc2[C@H]1/C=C/c1cccc2ccccc12)OCO3 | 7 | 7 | [0.15105939 0.14687501 0.32283075 0.26406251] | [0.33857185 0.14765626 0.84891508 0.27460938] | 13C NMR | 101 MHz | CD3COCD3 | 161.29, 148.41, 145.65, 144.18, 136.45, 135.38, 134.73, 132.20, 129.35, 128.73, 127.89, 126.98, 126.69, 126.53, 124.72, 120.37, 115.03, 108.43, 102.80, 98.73, 56.86, 40.36 | null | [(161.29, None, None), (148.41, None, None), (145.65, None, None), (144.18, None, None), (136.45, None, None), (135.38, None, None), (134.73, None, None), (132.2, None, None), (129.35, None, None), (128.73, None, None), (127.89, None, None), (126.98, None, None), (126.69, None, None), (126.53, None, None), (124.72, Non... | 23 | 23 | 22 |
10.1039_c4ob02602k | COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1 | 7 | 7 | [0.15105939 0.59140627 0.32200227 0.70859381] | [0.1474693 0.59140627 0.85167668 0.88671882] | 1H NMR | 400 MHz | CD3COCD3 | 7.19-7.14 (m, 2H), 6.90-6.85 (m, 2H), 6.57 (s, 1H), 6.46 (d, J = 0.4 Hz, 1H), 6.05 (s, 1H), 5.96 (dd, J = 14.9, 1.0 Hz, 2H), 4.61 (s, 1H), 3.76 (s, 3H) | null | [('m', [], '2H', 7.19, 7.14), ('m', [], '2H', 6.9, 6.85), ('s', [], '1H', 6.57, 6.57), ('d', ['0.4Hz'], '1H', 6.46, 6.46), ('s', [], '1H', 6.05, 6.05), ('dd', ['14.9Hz', '1.0Hz'], '2H', 5.96, 5.96), ('s', [], '1H', 4.61, 4.61), ('s', [], '3H', 3.76, 3.76)] | 14 | 8 | 13 |
10.1039_c4ob02602k | COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1 | 7 | 7 | [0.15105939 0.59140627 0.32200227 0.70859381] | [0.1474693 0.59140627 0.85167668 0.88671882] | 13C NMR | 101 MHz | CD3COCD3 | 160.89, 159.75, 148.08, 145.53, 144.03, 138.92, 129.53, 120.26, 116.91, 114.87, 108.36, 102.72, 98.46, 59.45, 55.52, 41.55 | null | [(160.89, None, None), (159.75, None, None), (148.08, None, None), (145.53, None, None), (144.03, None, None), (138.92, None, None), (129.53, None, None), (120.26, None, None), (116.91, None, None), (114.87, None, None), (108.36, None, None), (102.72, None, None), (98.46, None, None), (59.45, None, None), (55.52, None,... | 18 | 16 | 16 |
10.1039_c4ob02602k | CC(C)=C[C@H]1C(C#N)=C(N)Oc2cc3c(cc21)OCO3 | 8 | 8 | [0.15078323 0.14589844 0.32006915 0.22890626] | [0.33608642 0.14746095 0.85057205 0.24746095] | 1H NMR | 400 MHz | CD3COCD3 | 6.49 (d, J = 2.9 Hz, 2H), 5.98 (dd, J = 3.4, 1.0 Hz, 2H), 5.08-5.03 (m, 1H), 4.35 (d, J = 9.9 Hz, 1H), 1.85 (d, J = 1.3 Hz, 3H), 1.75 (d, J = 1.3 Hz, 3H) | null | [('d', ['2.9Hz'], '2H', 6.49, 6.49), ('dd', ['3.4Hz', '1.0Hz'], '2H', 5.98, 5.98), ('m', [], '1H', 5.08, 5.03), ('d', ['9.9Hz'], '1H', 4.35, 4.35), ('d', ['1.3Hz'], '3H', 1.85, 1.85), ('d', ['1.3Hz'], '3H', 1.75, 1.75)] | 14 | 7 | 12 |
10.1039_c4ob02602k | CC(C)=C[C@H]1C(C#N)=C(N)Oc2cc3c(cc21)OCO3 | 8 | 8 | [0.15078323 0.14589844 0.32006915 0.22890626] | [0.33608642 0.14746095 0.85057205 0.24746095] | 13C NMR | 101 MHz | CD3COCD3 | 160.77, 148.02, 145.45, 144.05, 132.89, 129.10, 120.39, 116.24, 108.07, 102.66, 98.49, 57.75, 34.67, 25.82, 17.99 | null | [(160.77, None, None), (148.02, None, None), (145.45, None, None), (144.05, None, None), (132.89, None, None), (129.1, None, None), (120.39, None, None), (116.24, None, None), (108.07, None, None), (102.66, None, None), (98.49, None, None), (57.75, None, None), (34.67, None, None), (25.82, None, None), (17.99, None, No... | 15 | 14 | 15 |
10.1039_c8gc00341f | c1(C#C[Se]CC(C)(C)O)ccccc1 | 11 | 11 | [0.1529925 0.40781252 0.31206053 0.45625001] | [0.1474693 0.48203127 0.84946742 0.60859379] | 1H NMR | 500 MHz | CDCl3 | 7.47-7.38 (m, 2H), 7.34-7.27 (m, 3H), 3.10 (s, 2H), 2.16 (s, 1H), 1.42 (s, 6H) | null | [('m', [], '2H', 7.47, 7.38), ('m', [], '3H', 7.34, 7.27), ('s', [], '2H', 3.1, 3.1), ('s', [], '1H', 2.16, 2.16), ('s', [], '6H', 1.42, 1.42)] | 14 | 6 | 14 |
10.1039_c8gc00341f | c1(C#C[Se]CC(C)(C)O)ccccc1 | 11 | 11 | [0.1529925 0.40781252 0.31206053 0.45625001] | [0.1474693 0.48203127 0.84946742 0.60859379] | 13C NMR | 125 MHz | CDCl3 | 131.5, 128.3, 128.2, 123.3, 98.4, 71.1, 71.0, 44.9, 28.9 | null | [(131.5, None, None), (128.3, None, None), (128.2, None, None), (123.3, None, None), (98.4, None, None), (71.1, None, None), (71.0, None, None), (44.9, None, None), (28.9, None, None)] | 12 | 9 | 9 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)COCCCC)ccccc1 | 12 | 12 | [0.15147363 0.17431642 0.39767005 0.22734376] | [0.14802163 0.25078126 0.84946742 0.46015626] | 1H NMR | 500 MHz | CDCl3 | 7.42-7.40 (m, 2H), 7.31-7.28 (m, 3H), 4.17-4.12 (m, 1H), 3.62 (dd, J1 = 4.0 Hz, J2 = 9.7 Hz, 1H), 3.55 (dd, J1 = 5.9 Hz, J2 = 9.7 Hz, 1H), 3.51-3.47 (m, 2H), 3.07 (dd, J1 = 5.4 Hz, J2 = 12.3 Hz, 1H), 2.99 (dd, J1 = 6.9 Hz, J2 = 12.3 Hz, 1H), 2.74 (d, J = 4.9 Hz, 1H), 1.59-1.54 (m, 2H), 1.40-1.32 (m, 2H), 0.91 (t, J = 7... | null | [('m', [], '2H', 7.42, 7.4), ('m', [], '3H', 7.31, 7.28), ('m', [], '1H', 4.17, 4.12), ('dd', "['4.0Hz', '9.7Hz']", '1H', 3.62, 3.62), ('dd', "['5.9Hz', '9.7Hz']", '1H', 3.55, 3.55), ('m', [], '2H', 3.51, 3.47), ('dd', "['5.4Hz', '12.3Hz']", '1H', 3.07, 3.07), ('dd', "['6.9Hz', '12.3Hz']", '1H', 2.99, 2.99), ('d', ['4.... | 20 | 11 | 20 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)COCCCC)ccccc1 | 12 | 12 | [0.15147363 0.17431642 0.39767005 0.22734376] | [0.14802163 0.25078126 0.84946742 0.46015626] | 13C NMR | 125 MHz | CDCl3 | 131.6, 128.3, 128.3, 123.3, 99.2, 73.2, 71.4, 69.9, 69.7, 33.1, 31.7, 19.3, 13.9 | null | [(131.6, None, None), (128.3, None, None), (128.3, None, None), (123.3, None, None), (99.2, None, None), (73.2, None, None), (71.4, None, None), (69.9, None, None), (69.7, None, None), (33.1, None, None), (31.7, None, None), (19.3, None, None), (13.9, None, None)] | 15 | 13 | 13 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)COCC=C)ccccc1 | 12 | 12 | [0.15147363 0.52812503 0.37557727 0.58046876] | [0.14802163 0.62187503 0.84836274 0.83046876] | 13C NMR | 125 MHz | CDCl3 | 134.3, 131.6, 128.3, 123.3, 117.5, 99.3, 72.6, 72.4, 69.8, 69.7, 33.0 | null | [(134.3, None, None), (131.6, None, None), (128.3, None, None), (123.3, None, None), (117.5, None, None), (99.3, None, None), (72.6, None, None), (72.4, None, None), (69.8, None, None), (69.7, None, None), (33.0, None, None)] | 14 | 12 | 11 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)COCc2ccccc2)ccccc1 | 13 | 13 | [0.15382098 0.08999024 0.39849854 0.1482422 ] | [0.14802163 0.16835939 0.84891508 0.37421876] | 1H NMR | 500 MHz | CDCl3 | 7.39-7.37 (m, 2H), 7.37-7.23 (m, 8H), 4.55 (s, 2H), 4.18-4.14 (m, 1H), 3.65 (dd, J1 = 4.0 Hz, J2 = 9.5 Hz, 1H), 3.60 (dd, J1 = 6.0 Hz, J2 = 9.5 Hz, 1H), 3.03 (dd, J1 = 6.0 Hz, J2 = 12.5 Hz, 1H), 2.97 (dd, J1 = 7.0 Hz, J2 = 12.5 Hz, 1H), 2.82 (s, 1H) | null | [('m', [], '2H', 7.39, 7.37), ('m', [], '8H', 7.37, 7.23), ('s', [], '2H', 4.55, 4.55), ('m', [], '1H', 4.18, 4.14), ('dd', "['4.0Hz', '9.5Hz']", '1H', 3.65, 3.65), ('dd', "['6.0Hz', '9.5Hz']", '1H', 3.6, 3.6), ('dd', "['6.0Hz', '12.5Hz']", '1H', 3.03, 3.03), ('dd', "['7.0Hz', '12.5Hz']", '1H', 2.97, 2.97), ('s', [], '... | 18 | 11 | 18 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)COCc2ccccc2)ccccc1 | 13 | 13 | [0.15382098 0.08999024 0.39849854 0.1482422 ] | [0.14802163 0.16835939 0.84891508 0.37421876] | 13C NMR | 125 MHz | CDCl3 | 137.7, 131.6, 128.5, 128.3, 128.2, 127.8, 127.8, 123.3, 99.3, 73.5, 72.7, 69.9, 69.7, 33.1 | null | [(137.7, None, None), (131.6, None, None), (128.5, None, None), (128.3, None, None), (128.2, None, None), (127.8, None, None), (127.8, None, None), (123.3, None, None), (99.3, None, None), (73.5, None, None), (72.7, None, None), (69.9, None, None), (69.7, None, None), (33.1, None, None)] | 18 | 14 | 14 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COCc2ccco2)cc1 | 13 | 13 | [0.15216403 0.44140629 0.39407997 0.49453126] | [0.1474693 0.51953129 0.84836274 0.70078131] | 1H NMR | 500 MHz | CDCl3 | 7.43-7.35 (m, 3H), 7.32-7.25 (m, 3H), 6.32-6.30 (m, 2H), 4.50 (s, 2H), 4.13 (s, 1H), 3.66-3.64 (m, 1H), 3.60-3.54 (m, 1H), 3.04-3.01 (m, 1H), 2.97-2.93 (m, 1H), 2.86 (s, 1H) | null | [('m', [], '3H', 7.43, 7.35), ('m', [], '3H', 7.32, 7.25), ('m', [], '2H', 6.32, 6.3), ('s', [], '2H', 4.5, 4.5), ('s', [], '1H', 4.13, 4.13), ('m', [], '1H', 3.66, 3.64), ('m', [], '1H', 3.6, 3.54), ('m', [], '1H', 3.04, 3.01), ('m', [], '1H', 2.97, 2.93), ('s', [], '1H', 2.86, 2.86)] | 16 | 11 | 16 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COCc2ccco2)cc1 | 13 | 13 | [0.15216403 0.44140629 0.39407997 0.49453126] | [0.1474693 0.51953129 0.84836274 0.70078131] | 13C NMR | 125 MHz | CDCl3 | 151.3, 142.9, 131.6, 128.3, 128.2, 123.3, 110.3, 109.6, 99.3, 72.5, 70.0, 69.7, 65.2, 32.9 | null | [(151.3, None, None), (142.9, None, None), (131.6, None, None), (128.3, None, None), (128.2, None, None), (123.3, None, None), (110.3, None, None), (109.6, None, None), (99.3, None, None), (72.5, None, None), (70.0, None, None), (69.7, None, None), (65.2, None, None), (32.9, None, None)] | 16 | 14 | 14 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)CCC=C)ccccc1 | 13 | 13 | [0.15133554 0.76640628 0.35569378 0.81953129] | [0.14857395 0.84375007 0.85001971 0.91406257] | 1H NMR | 500 MHz | CDCl3 | 7.43-7.37 (m, 2H), 7.33-7.26 (m, 3H), 5.88-5.80 (m, 1H), 5.06 (d, J = 17.5 Hz, 1H), 4.99 (d, J = 10.0 Hz, 1H), 4.00 (s, 1H), 3.11-3.08 (m, 1H), 2.86-2.81 (m, 1H), 2.42 (s, 1H), 2.29-2.16 (m, 2H), 1.73-1.69 (m, 2H) | null | [('m', [], '2H', 7.43, 7.37), ('m', [], '3H', 7.33, 7.26), ('m', [], '1H', 5.88, 5.8), ('d', ['17.5Hz'], '1H', 5.06, 5.06), ('d', ['10.0Hz'], '1H', 4.99, 4.99), ('s', [], '1H', 4.0, 4.0), ('m', [], '1H', 3.11, 3.08), ('m', [], '1H', 2.86, 2.81), ('s', [], '1H', 2.42, 2.42), ('m', [], '2H', 2.29, 2.16), ('m', [], '2H', ... | 16 | 10 | 16 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)CCC=C)ccccc1 | 13 | 13 | [0.15133554 0.76640628 0.35569378 0.81953129] | [0.14857395 0.84375007 0.85001971 0.91406257] | 13C NMR | 125 MHz | CDCl3 | 137.9, 131.6, 128.3, 123.3, 115.2, 99.4, 70.1, 69.5, 37.6, 35.6, 30.0 | null | [(137.9, None, None), (131.6, None, None), (128.3, None, None), (123.3, None, None), (115.2, None, None), (99.4, None, None), (70.1, None, None), (69.5, None, None), (37.6, None, None), (35.6, None, None), (30.0, None, None)] | 14 | 12 | 11 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)COc2ccccc2)ccccc1 | 14 | 14 | [0.15354483 0.25937502 0.37833887 0.31562501] | [0.14802163 0.35351566 0.85057205 0.53476565] | 1H NMR | 500 MHz | CDCl3 | 7.38-7.33 (m, 2H), 7.29-7.22 (m, 5H), 6.97-6.90 (m, 3H), 4.10-4.31 (m, 1H), 4.16-4.10 (m, 2H), 3.17 (dd, J1 = 5.5 Hz, J2 = 12.5 Hz, 1H), 3.07 (dd, J1 = 7.0 Hz, J2 = 12.5 Hz, 1H), 2.89 (s, 1H) | null | [('m', [], '2H', 7.38, 7.33), ('m', [], '5H', 7.29, 7.22), ('m', [], '3H', 6.97, 6.9), ('m', [], '1H', 4.31, 4.1), ('m', [], '2H', 4.16, 4.1), ('dd', "['5.5Hz', '12.5Hz']", '1H', 3.17, 3.17), ('dd', "['7.0Hz', '12.5Hz']", '1H', 3.07, 3.07), ('s', [], '1H', 2.89, 2.89)] | 16 | 10 | 16 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)COc2ccccc2)ccccc1 | 14 | 14 | [0.15354483 0.25937502 0.37833887 0.31562501] | [0.14802163 0.35351566 0.85057205 0.53476565] | 13C NMR | 125 MHz | CDCl3 | 158.3, 131.6, 129.5, 128.3, 128.3, 123.1, 121.3, 114.6, 99.6, 70.3, 69.6, 69.5, 32.8 | null | [(158.3, None, None), (131.6, None, None), (129.5, None, None), (128.3, None, None), (128.3, None, None), (123.1, None, None), (121.3, None, None), (114.6, None, None), (99.6, None, None), (70.3, None, None), (69.6, None, None), (69.5, None, None), (32.8, None, None)] | 17 | 13 | 13 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(F)cc2)cc1 | 14 | 14 | [0.15326867 0.59804689 0.40291708 0.65976568] | [0.14912627 0.67734381 0.84946742 0.88671882] | 1H NMR | 500 MHz | CDCl3 | 7.35-7.33 (m, 2H), 7.30-7.24 (m, 3H), 6.98-6.91 (m, 2H), 6.86-6.82 (m, 2H), 4.38-4.30 (m, 1H), 4.12-4.07 (m, 2H), 3.17 (dd, J1 = 5.5 Hz, J2 = 12.5 Hz, 1H), 3.06 (dd, J1 = 7.0 Hz, J2 = 12.5 Hz, 1H), 2.94 (s, 1H) | null | [('m', [], '2H', 7.35, 7.33), ('m', [], '3H', 7.3, 7.24), ('m', [], '2H', 6.98, 6.91), ('m', [], '2H', 6.86, 6.82), ('m', [], '1H', 4.38, 4.3), ('m', [], '2H', 4.12, 4.07), ('dd', "['5.5Hz', '12.5Hz']", '1H', 3.17, 3.17), ('dd', "['7.0Hz', '12.5Hz']", '1H', 3.06, 3.06), ('s', [], '1H', 2.94, 2.94)] | 15 | 9 | 15 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(F)cc2)cc1 | 14 | 14 | [0.15326867 0.59804689 0.40291708 0.65976568] | [0.14912627 0.67734381 0.84946742 0.88671882] | 13C NMR | 125 MHz | CDCl3 | 158.5, 156.6, 154.5, 154.4, 131.5, 128.4, 128.3, 123.1, 116.0, 115.8, 115.7, 115.6, 99.6, 71.0, 69.5, 68.8, 32.7 | null | [(158.5, None, None), (156.6, None, None), (154.5, None, None), (154.4, None, None), (131.5, None, None), (128.4, None, None), (128.3, None, None), (123.1, None, None), (116.0, None, None), (115.8, None, None), (115.7, None, None), (115.6, None, None), (99.6, None, None), (71.0, None, None), (69.5, None, None), (68.8, ... | 17 | 13 | 17 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(F)cc2)cc1 | 14 | 14 | [0.15326867 0.59804689 0.40291708 0.65976568] | [0.14912627 0.67734381 0.84946742 0.88671882] | 19F NMR | 470 MHz | CDCl3 | -123.10 (s, 1F) | null | [(-123.1, 's', None)] | 1 | 1 | 1 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(Cl)cc2)cc1 | 15 | 15 | [0.15409714 0.12304688 0.40705947 0.18437501] | [0.14802163 0.21445313 0.84946742 0.39531253] | 1H NMR | 500 MHz | CDCl3 | 7.33-7.22 (m, 5H), 7.18 (d, J = 8.5Hz, 2H), 6.82 (d, J = 8.5Hz, 2H), 4.40-4.32 (m, 1H), 4.14-4.08 (m, 2H), 3.17 (dd, J1 = 5.5 Hz, J2 = 12.5 Hz, 1H), 3.06 (dd, J1 = 7.0 Hz, J2 = 12.5 Hz, 1H), 2.88 (s, 1H) | null | [('m', [], '5H', 7.33, 7.22), ('d', ['8.5Hz'], '2H', 7.18, 7.18), ('d', ['8.5Hz'], '2H', 6.82, 6.82), ('m', [], '1H', 4.4, 4.32), ('m', [], '2H', 4.14, 4.08), ('dd', "['5.5Hz', '12.5Hz']", '1H', 3.17, 3.17), ('dd', "['7.0Hz', '12.5Hz']", '1H', 3.06, 3.06), ('s', [], '1H', 2.88, 2.88)] | 15 | 9 | 15 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(Cl)cc2)cc1 | 15 | 15 | [0.15409714 0.12304688 0.40705947 0.18437501] | [0.14802163 0.21445313 0.84946742 0.39531253] | 13C NMR | 125 MHz | CDCl3 | 157.0, 131.6, 129.4, 128.4, 128.3, 126.3, 123.1, 116.0, 99.7, 70.9, 70.6, 69.5, 32.7 | null | [(157.0, None, None), (131.6, None, None), (129.4, None, None), (128.4, None, None), (128.3, None, None), (126.3, None, None), (123.1, None, None), (116.0, None, None), (99.7, None, None), (70.9, None, None), (70.6, None, None), (69.5, None, None), (32.7, None, None)] | 17 | 13 | 13 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(Br)cc2)cc1 | 15 | 15 | [0.15326867 0.46328126 0.40954492 0.52500002] | [0.14802163 0.55625002 0.84891508 0.73750004] | 1H NMR | 500 MHz | CDCl3 | 7.36-7.26 (m, 6H), 6.77 (d, J = 9.0Hz, 2H), 4.39-4.30 (m, 1H), 4.13-4.08 (m, 2H), 3.17 (dd, J1 = 5.5 Hz, J2 = 12.5 Hz, 1H), 3.05 (dd, J1 = 6.5 Hz, J2 = 12.5 Hz, 1H), 2.94 (s, 1H) | null | [('m', [], '6H', 7.36, 7.26), ('d', ['9.0Hz'], '2H', 6.77, 6.77), ('m', [], '1H', 4.39, 4.3), ('m', [], '2H', 4.13, 4.08), ('dd', "['5.5Hz', '12.5Hz']", '1H', 3.17, 3.17), ('dd', "['6.5Hz', '12.5Hz']", '1H', 3.05, 3.05), ('s', [], '1H', 2.94, 2.94)] | 15 | 9 | 14 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(Br)cc2)cc1 | 15 | 15 | [0.15326867 0.46328126 0.40954492 0.52500002] | [0.14802163 0.55625002 0.84891508 0.73750004] | 13C NMR | 125 MHz | CDCl3 | 157.4, 132.4, 131.6, 128.5, 128.3, 123.0, 116.4, 113.6, 99.7, 70.5, 69.5, 69.4, 32.7 | null | [(157.4, None, None), (132.4, None, None), (131.6, None, None), (128.5, None, None), (128.3, None, None), (123.0, None, None), (116.4, None, None), (113.6, None, None), (99.7, None, None), (70.5, None, None), (69.5, None, None), (69.4, None, None), (32.7, None, None)] | 17 | 13 | 13 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)COc2ccc(OC)cc2)ccccc1 | 15 | 15 | [0.15382098 0.80546878 0.42721914 0.86640629] | [0.14857395 0.89921878 0.84781045 0.91484378] | 1H NMR | 500 MHz | CDCl3 | 7.40-7.33 (m, 2H), 7.31-7.24 (m, 3H), 6.85-6.79 (m, 4H), 4.40-4.32 (m, 1H), 4.12-4.06 (m, 2H), 3.74 (s, 3H), 3.19-3.15 (m, 1H), 3.08-3.04 (m, 1H), 2.93 (s, 1H) | null | [('m', [], '2H', 7.4, 7.33), ('m', [], '3H', 7.31, 7.24), ('m', [], '4H', 6.85, 6.79), ('m', [], '1H', 4.4, 4.32), ('m', [], '2H', 4.12, 4.06), ('s', [], '3H', 3.74, 3.74), ('m', [], '1H', 3.19, 3.15), ('m', [], '1H', 3.08, 3.04), ('s', [], '1H', 2.93, 2.93)] | 18 | 10 | 18 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)COc2ccc(OC)cc2)ccccc1 | 15 | 15 | [0.15382098 0.80546878 0.42721914 0.86640629] | [0.14857395 0.89921878 0.84781045 0.91484378] | 13C NMR | 125 MHz | CDCl3 | 154.3, 152.5, 131.6, 128.4, 128.3, 123.2, 115.7, 114.8, 99.6, 71.1, 69.7, 69.6, 55.7, 32.9 | null | [(154.3, None, None), (152.5, None, None), (131.6, None, None), (128.4, None, None), (128.3, None, None), (123.2, None, None), (115.7, None, None), (114.8, None, None), (99.6, None, None), (71.1, None, None), (69.7, None, None), (69.6, None, None), (55.7, None, None), (32.9, None, None)] | 18 | 14 | 14 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(C(F)(F)F)cc2)cc1 | 16 | 16 | [0.15382098 0.31503908 0.42059131 0.37792972] | [0.14691699 0.40859376 0.84836274 0.58984379] | 1H NMR | 500 MHz | CDCl3 | 7.51 (d, J = 8.5 Hz, 2H), 7.32-7.26 (m, 5H), 6.97 (d, J = 8.5 Hz, 2H), 4.45-4.37 (m, 1H), 4.22-4.18 (m, 2H), 3.22-3.18 (m, 1H), 3.11-3.06 (m, 1H), 2.78 (s, 1H) | null | [('d', ['8.5Hz'], '2H', 7.51, 7.51), ('m', [], '5H', 7.32, 7.26), ('d', ['8.5Hz'], '2H', 6.97, 6.97), ('m', [], '1H', 4.45, 4.37), ('m', [], '2H', 4.22, 4.18), ('m', [], '1H', 3.22, 3.18), ('m', [], '1H', 3.11, 3.06), ('s', [], '1H', 2.78, 2.78)] | 15 | 9 | 15 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(C(F)(F)F)cc2)cc1 | 16 | 16 | [0.15382098 0.31503908 0.42059131 0.37792972] | [0.14691699 0.40859376 0.84836274 0.58984379] | 13C NMR | 125 MHz | CDCl3 | 160.7, 131.5, 128.5, 128.3, 127.1, 127.0, 126.9, 125.4, 122.9, 114.6, 99.7, 70.4, 69.4, 69.2, 32.6 | null | [(160.7, None, None), (131.5, None, None), (128.5, None, None), (128.3, None, None), (127.1, None, None), (127.0, None, None), (126.9, None, None), (125.4, None, None), (122.9, None, None), (114.6, None, None), (99.7, None, None), (70.4, None, None), (69.4, None, None), (69.2, None, None), (32.6, None, None)] | 18 | 14 | 15 |
10.1039_c8gc00341f | c1ccc(C#C[Se]CC(O)COc2ccc(C(F)(F)F)cc2)cc1 | 16 | 16 | [0.15382098 0.31503908 0.42059131 0.37792972] | [0.14691699 0.40859376 0.84836274 0.58984379] | 19F NMR | 470 MHz | CDCl3 | -61.55 (s, 3F) | null | [(-61.55, 's', None)] | 3 | 1 | 1 |
10.1039_c8gc00341f | O=[N+]([O-])c1ccc(OCC(C[Se]C#Cc2ccccc2)O)cc1 | 16 | 16 | [0.15133554 0.65703128 0.42307674 0.72109376] | [0.14691699 0.75234376 0.84946742 0.90546879] | 1H NMR | 500 MHz | CDCl3 | 8.12 (d, J = 8.0 Hz, 2H), 7.32-7.24 (m, 5H), 6.96 (d, J = 8.5 Hz, 2H), 4.47-4.38 (m, 1H), 4.29-4.24 (m, 2H), 3.21 (dd, J1 = 5.5Hz, J2 = 12.5Hz, 1H), 3.09 (dd, J1 =6.5 Hz, J2 = 12.5 Hz, 1H), 2.85 (s, 1H) | null | [('d', ['8.0Hz'], '2H', 8.12, 8.12), ('m', [], '5H', 7.32, 7.24), ('d', ['8.5Hz'], '2H', 6.96, 6.96), ('m', [], '1H', 4.47, 4.38), ('m', [], '2H', 4.29, 4.24), ('dd', "['5.5Hz', '12.5Hz']", '1H', 3.21, 3.21), ('dd', "['6.5Hz', '12.5Hz']", '1H', 3.09, 3.09), ('s', [], '1H', 2.85, 2.85)] | 15 | 9 | 15 |
10.1039_c8gc00341f | O=[N+]([O-])c1ccc(OCC(C[Se]C#Cc2ccccc2)O)cc1 | 16 | 16 | [0.15133554 0.65703128 0.42307674 0.72109376] | [0.14691699 0.75234376 0.84946742 0.90546879] | 13C NMR | 125 MHz | CDCl3 | 163.3, 141.9, 131.6, 128.6, 128.3, 125.9, 122.9, 114.6, 99.7, 70.9, 69.3, 69.1, 32.6 | null | [(163.3, None, None), (141.9, None, None), (131.6, None, None), (128.6, None, None), (128.3, None, None), (125.9, None, None), (122.9, None, None), (114.6, None, None), (99.7, None, None), (70.9, None, None), (69.3, None, None), (69.1, None, None), (32.6, None, None)] | 17 | 13 | 13 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)c2ccccc2)ccccc1 | 17 | 17 | [0.15133554 0.17539063 0.33636259 0.23125001] | [0.14691699 0.26953127 0.84836274 0.44921879] | 1H NMR | 500 MHz | CDCl3 | 7.44-7.40 (m, 4H), 7.37 (t, J = 7.5 Hz, 2H), 7.33-7.29 (m, 4H), 5.09-5.07 (m, 1H), 3.24 (dd, J1 = 3.6 Hz, J2 = 12.3 Hz, 1H), 3.06 (dd, J1 = 9.3 Hz, J2 = 12.3 Hz, 1H), 2.77 (s, 1H) | null | [('m', [], '4H', 7.44, 7.4), ('t', ['7.5Hz'], '2H', 7.37, 7.37), ('m', [], '4H', 7.33, 7.29), ('m', [], '1H', 5.09, 5.07), ('dd', "['3.6Hz', '12.3Hz']", '1H', 3.24, 3.24), ('dd', "['9.3Hz', '12.3Hz']", '1H', 3.06, 3.06), ('s', [], '1H', 2.77, 2.77)] | 14 | 9 | 14 |
10.1039_c8gc00341f | c1(C#C[Se]CC(O)c2ccccc2)ccccc1 | 17 | 17 | [0.15133554 0.17539063 0.33636259 0.23125001] | [0.14691699 0.26953127 0.84836274 0.44921879] | 13C NMR | 125 MHz | CDCl3 | 142.1, 131.6, 128.7, 128.4, 128.3, 128.2, 125.9, 123.2, 99.9, 72.9, 69.3, 38.7 | null | [(142.1, None, None), (131.6, None, None), (128.7, None, None), (128.4, None, None), (128.3, None, None), (128.2, None, None), (125.9, None, None), (123.2, None, None), (99.9, None, None), (72.9, None, None), (69.3, None, None), (38.7, None, None)] | 16 | 12 | 12 |
10.1039_c8gc00341f | c1(C#C[Se][C@H](CO)c2ccccc2)ccccc1 | 17 | 17 | [0.15078323 0.48867189 0.31040356 0.55351565] | [0.1474693 0.58515629 0.84836274 0.73828132] | 1H NMR | 500 MHz | CDCl3 | 7.41-7.35 (m, 6H), 7.32-7.30 (m, 4H), 4.51 (t, J = 6.9 Hz, 1H), 4.29 (dd, J1 = 6.5 Hz, J2 = 11.8 Hz, 1H), 4.23 (dd, J1 = 7.3 Hz, J2 = 11.8 Hz, 1H), 2.09(s, 1H) | null | [('m', [], '6H', 7.41, 7.35), ('m', [], '4H', 7.32, 7.3), ('t', ['6.9Hz'], '1H', 4.51, 4.51), ('dd', "['6.5Hz', '11.8Hz']", '1H', 4.29, 4.29), ('dd', "['7.3Hz', '11.8Hz']", '1H', 4.23, 4.23), ('s', [], '1H', 2.09, 2.09)] | 14 | 9 | 14 |
10.1039_c8gc00341f | c1(C#C[Se][C@H](CO)c2ccccc2)ccccc1 | 17 | 17 | [0.15078323 0.48867189 0.31040356 0.55351565] | [0.1474693 0.58515629 0.84836274 0.73828132] | 13C NMR | 125 MHz | CDCl3 | 137.8, 131.5, 128.9, 128.4, 128.3, 128.3, 128.0, 123.2, 102.1, 69.7, 65.4, 50.9 | null | [(137.8, None, None), (131.5, None, None), (128.9, None, None), (128.4, None, None), (128.3, None, None), (128.3, None, None), (128.0, None, None), (123.2, None, None), (102.1, None, None), (69.7, None, None), (65.4, None, None), (50.9, None, None)] | 16 | 12 | 12 |
10.1039_c9cc01601e | CCCCCCCn1c2ccc(C=O)cc2c2cc(C=O)ccc21 | 2 | 1 | [0.25572393 0.25566407 0.41810586 0.31503908] | [0.07622009 0.87265631 0.92237353 0.93046878] | 1H NMR | 300 MHz | DMSO-d6 | 10.15 (s, 2H), 8.94 (d, J = 1.2 Hz, 2H), 8.12 (dd, J = 8.6, 1.5 Hz, 2H), 7.93 (d, J = 8.6 Hz, 2H), 4.57 (t, J = 7.1 Hz, 2H), 2.63-2.44 (m, 2H), 1.91-1.75 (m, 2H), 1.42-1.18 (m, 6H), 0.84 (t, J = 7.0 Hz, 3H) | null | [('s', [], '2H', 10.15, 10.15), ('d', ['1.2Hz'], '2H', 8.94, 8.94), ('dd', ['8.6Hz', '1.5Hz'], '2H', 8.12, 8.12), ('d', ['8.6Hz'], '2H', 7.93, 7.93), ('t', ['7.1Hz'], '2H', 4.57, 4.57), ('m', [], '2H', 2.63, 2.44), ('m', [], '2H', 1.91, 1.75), ('m', [], '6H', 1.42, 1.18), ('t', ['7.0Hz'], '3H', 0.84, 0.84)] | 23 | 11 | 23 |
10.1039_c9cc01601e | Cn1c2ccc(Br)cc2c2cc(Br)ccc21 | 4 | 4 | [0.25959018 0.56171879 0.39877468 0.62265631] | [0.07622009 0.33398441 0.92237353 0.49882815] | 1H NMR | 400 MHz | DMSO-d6 | 8.52-8.41 (m, 2H), 7.66-7.56 (m, 4H), 3.87 (s, 3H) | null | [('m', [], '2H', 8.52, 8.41), ('m', [], '4H', 7.66, 7.56), ('s', [], '3H', 3.87, 3.87)] | 9 | 4 | 9 |
10.1039_c9cc01601e | C(c1ccc2c(c1)c1cc(C=O)ccc1n2C)=O | 5 | 4 | [0.2601425 0.23320314 0.40705947 0.28710939] | [0.07566777 0.83906254 0.92126895 0.91718754] | 1H NMR | 300 MHz | DMSO-d6 | 10.17 (s, 2H), 8.70 (d, J = 1.5 Hz, 2H), 8.14 (dd, J = 8.5, 1.5 Hz, 2H), 7.59 (d, J = 8.5 Hz, 2H), 4.00 (s, 3H) | null | [('s', [], '2H', 10.17, 10.17), ('d', ['1.5Hz'], '2H', 8.7, 8.7), ('dd', ['8.5Hz', '1.5Hz'], '2H', 8.14, 8.14), ('d', ['8.5Hz'], '2H', 7.59, 7.59), ('s', [], '3H', 4.0, 4.0)] | 11 | 5 | 11 |
10.1002_chem.202304007 | O(C/C=C(\C)CCCC#N)C(C)=O | 2 | 2 | [0.40264093 0.15058594 0.59484812 0.18339845] | [0.11653942 0.22109376 0.88150191 0.34843753] | 13C NMR | 75 MHz | CDCl3 | 171.1, 139.4, 120.4, 119.5, 61.1, 38.0, 23.2, 21.1, 16.5, 16.2 | null | [(171.1, None, None), (139.4, None, None), (120.4, None, None), (119.5, None, None), (61.1, None, None), (38.0, None, None), (23.2, None, None), (21.1, None, None), (16.5, None, None), (16.2, None, None)] | 10 | 10 | 10 |
10.1002_chem.202304007 | [Si](c1c(OC)cccc1CO)(C)(C)C | 3 | 3 | [0.42086746 0.08559571 0.57441231 0.14570313] | [0.11488246 0.18544923 0.88039733 0.32929688] | 1H NMR | 400 MHz | CDCl3 | 7.38 (t, J = 7.9 Hz, 1 H), 7.08 (d, J = 7.5 Hz, 1 H), 6.85 (d, J = 8.2 Hz, 1 H), 4.73 (d, J = 5.1 Hz, 2 H), 3.84 (s, 3 H), 1.81 (t, J = 5.2 Hz, 1 H), 0.40 (s, 9 H) | null | [('t', ['7.9Hz'], '1H', 7.38, 7.38), ('d', ['7.5Hz'], '1H', 7.08, 7.08), ('d', ['8.2Hz'], '1H', 6.85, 6.85), ('d', ['5.1Hz'], '2H', 4.73, 4.73), ('s', [], '3H', 3.84, 3.84), ('t', ['5.2Hz'], '1H', 1.81, 1.81), ('s', [], '9H', 0.4, 0.4)] | 18 | 7 | 18 |
10.1002_chem.202304007 | [Si](c1c(OC)cccc1CO)(C)(C)C | 3 | 3 | [0.42086746 0.08559571 0.57441231 0.14570313] | [0.11488246 0.18544923 0.88039733 0.32929688] | 13C NMR | 101 MHz | CDCl3 | 165.1, 147.9, 130.7, 126.1, 121.1, 109.7, 65.5, 55.2, 2.1 | null | [(165.1, None, None), (147.9, None, None), (130.7, None, None), (126.1, None, None), (121.1, None, None), (109.7, None, None), (65.5, None, None), (55.2, None, None), (2.1, None, None)] | 11 | 9 | 9 |
10.1002_chem.202304007 | COc1cccc(CCl)c1[Si](C)(C)C | 3 | 3 | [0.42528602 0.61289068 0.56833678 0.67304692] | [0.11653942 0.71015629 0.88094957 0.80546878] | 1H NMR | 600 MHz | CDCl3 | 7.32 (t, J = 7.9 Hz, 1 H), 6.98 (d, J = 7.6 Hz, 1 H), 6.82 (d, J = 8.2 Hz, 1 H), 4.66 (s, 2 H), 3.80 (s, 3 H), 0.40 (s, 9 H) | null | [('t', ['7.9Hz'], '1H', 7.32, 7.32), ('d', ['7.6Hz'], '1H', 6.98, 6.98), ('d', ['8.2Hz'], '1H', 6.82, 6.82), ('s', [], '2H', 4.66, 4.66), ('s', [], '3H', 3.8, 3.8), ('s', [], '9H', 0.4, 0.4)] | 17 | 6 | 17 |
10.1002_chem.202304007 | COc1cccc(CCl)c1[Si](C)(C)C | 3 | 3 | [0.42528602 0.61289068 0.56833678 0.67304692] | [0.11653942 0.71015629 0.88094957 0.80546878] | 13C NMR | 150 MHz | CDCl3 | 165.1, 144.4, 130.9, 127.5, 123.6, 110.3, 55.3, 47.3, 1.9 | null | [(165.1, None, None), (144.4, None, None), (130.9, None, None), (127.5, None, None), (123.6, None, None), (110.3, None, None), (55.3, None, None), (47.3, None, None), (1.9, None, None)] | 11 | 9 | 9 |
10.1002_chem.202304007 | [Si](c1c(OC)cccc1CC/C=C(\C)CCCC(O)C=C)(C)(C)C | 4 | 4 | [0.34685664 0.54140626 0.64952773 0.60156254] | [0.11598709 0.63203129 0.88039733 0.72890626] | 1H NMR | 300 MHz | CDCl3 | 7.24 (t, J = 7.8 Hz, 1 H), 6.79 (d, J = 7.5 Hz, 1 H), 6.69 (d, J = 8.1 Hz, 1 H), 5.94-5.80 (m, 1 H), 5.28-5.08 (m, 3 H), 4.11 (t, J = 5.1 Hz, 1 H), 3.77 (s, 3 H), 2.75-2.65 (m, 2 H), 2.21 (q, J = 7.7 Hz, 2 H), 2.06-1.96 (m, 2 H), 1.53 (s, 3 H), 1.54-1.40 (m, 5 H), 0.33 (s, 9 H) | null | [('t', ['7.8Hz'], '1H', 7.24, 7.24), ('d', ['7.5Hz'], '1H', 6.79, 6.79), ('d', ['8.1Hz'], '1H', 6.69, 6.69), ('m', [], '1H', 5.94, 5.8), ('m', [], '3H', 5.28, 5.08), ('t', ['5.1Hz'], '1H', 4.11, 4.11), ('s', [], '3H', 3.77, 3.77), ('m', [], '2H', 2.75, 2.65), ('q', ['7.7Hz'], '2H', 2.21, 2.21), ('m', [], '2H', 2.06, 1.... | 34 | 16 | 34 |
10.1039_d1ob00162k | c1(-c2ccccc2)cc(-c2ccc(F)cc2)nc(C)c1C(N)=NS(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.39822237 0.28437501 0.59705738 0.37031251] | [0.14802163 0.38203126 0.84836274 0.61796878] | 1H NMR | 400 MHz | DMSO-d6 | 8.94 (s, 1H), 8.40 (s, 1H), 8.22 (s, 2H), 7.75 (s, 1H), 7.54 (d, J = 6.9 Hz, 2H), 7.46 (d, J = 6.0 Hz, 2H), 7.38 (d, J = 6.9 Hz, 1H), 7.30 (d, J = 7.3 Hz, 6H), 2.46 (s, 3H), 2.40 (s, 3H) | null | [('s', [], '1H', 8.94, 8.94), ('s', [], '1H', 8.4, 8.4), ('s', [], '2H', 8.22, 8.22), ('s', [], '1H', 7.75, 7.75), ('d', ['6.9Hz'], '2H', 7.54, 7.54), ('d', ['6.0Hz'], '2H', 7.46, 7.46), ('d', ['6.9Hz'], '1H', 7.38, 7.38), ('d', ['7.3Hz'], '6H', 7.3, 7.3), ('s', [], '3H', 2.46, 2.46), ('s', [], '3H', 2.4, 2.4)] | 22 | 11 | 22 |
10.1039_d1ob00162k | c1(-c2ccccc2)cc(-c2ccc(F)cc2)nc(C)c1C(N)=NS(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.39822237 0.28437501 0.59705738 0.37031251] | [0.14802163 0.38203126 0.84836274 0.61796878] | 13C NMR | 100 MHz | DMSO-d6 | 164.4, 163.7, 162.0, 154.7, 154.5, 147.9, 142.4, 136.2 (d, J = 310.1 Hz), 129.3 (d, J = 2.4 Hz), 129.2 (3C), 129.1 (2C), 128.4, 128.3 (4C), 126.2 (3C), 118.2, 115.7 (d, J = 21.1 Hz), 22.3, 21.1 | null | [(164.4, None, None), (163.7, None, None), (162.0, None, None), (154.7, None, None), (154.5, None, None), (147.9, None, None), (142.4, None, None), (136.2, 'd', 310.1), (129.3, 'd', 2.4), (129.2, None, None), (129.1, None, None), (128.4, None, None), (128.3, None, None), (126.2, None, None), (118.2, None, None), (115.7... | 26 | 20 | 18 |
10.1039_d1ob00162k | c1(-c2cc(-c3ccccc3)c(/C(N)=N/S(C)(=O)=O)c(C)n2)ccccc1 | 5 | 5 | [0.41313498 0.77656254 0.58214476 0.84062503] | [0.14691699 0.85312506 0.84946742 0.89687501] | 1H NMR | 400 MHz | DMSO-d6 | 8.88 (s, 1H), 8.24 (s, 1H), 8.15 (d, J = 7.7 Hz, 2H), 7.76 (s, 1H), 7.59 (d, J = 6.8 Hz, 2H), 7.52-7.44 (m, 6H), 2.62 (s, 6H) | null | [('s', [], '1H', 8.88, 8.88), ('s', [], '1H', 8.24, 8.24), ('d', ['7.7Hz'], '2H', 8.15, 8.15), ('s', [], '1H', 7.76, 7.76), ('d', ['6.8Hz'], '2H', 7.59, 7.59), ('m', [], '6H', 7.52, 7.44), ('s', [], '6H', 2.62, 2.62)] | 19 | 10 | 19 |
10.1039_d1ob00162k | c1(-c2cc(-c3ccccc3)c(/C(N)=N/S(C)(=O)=O)c(C)n2)ccccc1 | 5 | 5 | [0.41313498 0.77656254 0.58214476 0.84062503] | [0.14691699 0.85312506 0.84946742 0.89687501] | 13C NMR | 100 MHz | DMSO-d6 | 163.9, 155.9, 154.6, 148.1, 138.2, 138.1, 129.6, 129.0 (2C), 128.7, 128.6 (4C), 127.1 (3C), 118.3, 22.6 (2C) | null | [(163.9, None, None), (155.9, None, None), (154.6, None, None), (148.1, None, None), (138.2, None, None), (138.1, None, None), (129.6, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (127.1, None, None), (118.3, None, None), (22.6, None, None)] | 20 | 16 | 13 |
10.1039_d1ob00162k | c1(-c2cc(-c3ccccc3)c(/C(N)=N/S(=O)(=O)CC)c(C)n2)ccccc1 | 6 | 6 | [0.40098396 0.25820314 0.59484812 0.32070314] | [0.14691699 0.33496097 0.84836274 0.54296879] | 1H NMR | 400 MHz | DMSO-d6 | 8.87 (s, 1H), 8.25 (s, 1H), 8.16 (d, J = 7.0 Hz, 2H), 7.76 (s, 1H), 7.61 (d, J = 7.7 Hz, 2H), 7.53-7.44 (m, 6H), 2.74-2.64 (m, 2H), 2.69 (s, 3H), 0.96 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 8.87, 8.87), ('s', [], '1H', 8.25, 8.25), ('d', ['7.0Hz'], '2H', 8.16, 8.16), ('s', [], '1H', 7.76, 7.76), ('d', ['7.7Hz'], '2H', 7.61, 7.61), ('m', [], '6H', 7.53, 7.44), ('m', [], '2H', 2.74, 2.64), ('s', [], '3H', 2.69, 2.69), ('t', ['7.2Hz'], '3H', 0.96, 0.96)] | 21 | 11 | 21 |
10.1039_d1ob00162k | c1(-c2cc(-c3ccccc3)c(/C(N)=N/S(=O)(=O)CC)c(C)n2)ccccc1 | 6 | 6 | [0.40098396 0.25820314 0.59484812 0.32070314] | [0.14691699 0.33496097 0.84836274 0.54296879] | 13C NMR | 100 MHz | DMSO-d6 | 164.0, 155.7, 154.5, 147.9, 138.1, 129.5, 128.9 (2C), 128.7, 128.6, 128.5 (2C), 128.4 (3C), 127.0 (2C), 118.3, 47.4, 22.6, 7.8 | null | [(164.0, None, None), (155.7, None, None), (154.5, None, None), (147.9, None, None), (138.1, None, None), (129.5, None, None), (128.9, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.0, None, None), (118.3, None, None), (47.4, None, None), (22.6, None, None), (7.8, ... | 21 | 17 | 16 |
10.1039_d1ob00162k | c1(CS(=O)(=O)/N=C(\N)c2c(-c3ccccc3)cc(-c3ccccc3)nc2C)ccccc1 | 6 | 6 | [0.40153628 0.58242189 0.59263881 0.64570317] | [0.1474693 0.65859376 0.84946742 0.86796878] | 1H NMR | 400 MHz | DMSO-d6 | 8.83 (s, 1H), 8.27 (s, 1H), 8.16 (d, J = 7.0 Hz, 2H), 7.77 (s, 1H), 7.58 (d, J = 8.8 Hz, 2H), 7.52-7.44 (m, 6H), 7.33-7.31 (m, 5H), 4.00 (s, 2H), 2.51 (s, 3H) | null | [('s', [], '1H', 8.83, 8.83), ('s', [], '1H', 8.27, 8.27), ('d', ['7.0Hz'], '2H', 8.16, 8.16), ('s', [], '1H', 7.77, 7.77), ('d', ['8.8Hz'], '2H', 7.58, 7.58), ('m', [], '6H', 7.52, 7.44), ('m', [], '5H', 7.33, 7.31), ('s', [], '2H', 4.0, 4.0), ('s', [], '3H', 2.51, 2.51)] | 23 | 13 | 23 |
10.1039_d1ob00162k | c1(CS(=O)(=O)/N=C(\N)c2c(-c3ccccc3)cc(-c3ccccc3)nc2C)ccccc1 | 6 | 6 | [0.40153628 0.58242189 0.59263881 0.64570317] | [0.1474693 0.65859376 0.84946742 0.86796878] | 13C NMR | 100 MHz | DMSO-d6 | 164.2, 155.7, 154.6, 147.9, 138.1, 138.0, 131.1 (2C), 130.2, 129.5, 128.9 (2C), 128.6 (3C), 128.5 (3C), 128.2 (2C), 127.9, 127.0 (2C), 118.2, 58.6, 22.5 | null | [(164.2, None, None), (155.7, None, None), (154.6, None, None), (147.9, None, None), (138.1, None, None), (138.0, None, None), (131.1, None, None), (130.2, None, None), (129.5, None, None), (128.9, None, None), (128.6, None, None), (128.5, None, None), (128.2, None, None), (127.9, None, None), (127.0, None, None), (118... | 26 | 20 | 18 |
10.1039_d1ob00162k | COc1ccc(S(=O)(=O)N=C(N)c2c(-c3ccccc3)cc(-c3ccccc3)nc2C)cc1 | 7 | 7 | [0.38938526 0.09765626 0.60810377 0.18671876] | [0.14691699 0.20507814 0.84946742 0.44257813] | 13C NMR | 100 MHz | DMSO-d6 | 163.5, 162.1, 155.8, 154.6, 147.8, 138.1, 137.7, 129.5, 128.9 (2C), 128.5 (2C), 128.4 (2C), 128.3 (4C), 127.8, 127.0 (3C), 118.3, 114.1, 55.8, 22.4 | null | [(163.5, None, None), (162.1, None, None), (155.8, None, None), (154.6, None, None), (147.8, None, None), (138.1, None, None), (137.7, None, None), (129.5, None, None), (128.9, None, None), (128.5, None, None), (128.4, None, None), (128.3, None, None), (127.8, None, None), (127.0, None, None), (118.3, None, None), (114... | 26 | 20 | 18 |
10.1039_d1ob00162k | CCCCCc1nc(-c2ccccc2)cc(-c2ccccc2)c1C(N)=NS(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.39822237 0.48164067 0.59705738 0.54335939] | [0.14691699 0.55703126 0.84946742 0.79375003] | 1H NMR | 400 MHz | DMSO-d6 | 8.93 (s, 1H), 8.35 (s, 1H), 8.15 (d, J = 8.3 Hz, 2H), 7.72 (s, 1H), 7.62 (d, J = 7.8 Hz, 2H), 7.51-7.45 (m, 5H), 7.39 (d, J = 7.3 Hz, 1H), 7.34-7.32 (m, 4H), 2.61 (t, J = 8.0 Hz, 2H), 2.40 (s, 3H), 1.68 (t, J = 6.8 Hz, 2H), 1.30-1.23 (m, 3H), 0.87 (t, J = 7.0 Hz, 4H) | null | [('s', [], '1H', 8.93, 8.93), ('s', [], '1H', 8.35, 8.35), ('d', ['8.3Hz'], '2H', 8.15, 8.15), ('s', [], '1H', 7.72, 7.72), ('d', ['7.8Hz'], '2H', 7.62, 7.62), ('m', [], '5H', 7.51, 7.45), ('d', ['7.3Hz'], '1H', 7.39, 7.39), ('m', [], '4H', 7.34, 7.32), ('t', ['8.0Hz'], '2H', 2.61, 2.61), ('s', [], '3H', 2.4, 2.4), ('t... | 31 | 16 | 31 |
10.1039_d1ob00162k | CCCCCc1nc(-c2ccccc2)cc(-c2ccccc2)c1C(N)=NS(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.39822237 0.48164067 0.59705738 0.54335939] | [0.14691699 0.55703126 0.84946742 0.79375003] | 13C NMR | 100 MHz | DMSO-d6 | 163.6, 158.1, 155.7, 147.8, 142.4, 138.2, 137.8, 129.5, 129.3 (3C), 128.9 (2C), 128.5, 128.4 (2C), 128.3 (2C), 128.1, 126.9 (2C), 126.4 (2C), 118.2, 34.9, 31.4, 28.5, 22.1, 21.1, 14.0 | null | [(163.6, None, None), (158.1, None, None), (155.7, None, None), (147.8, None, None), (142.4, None, None), (138.2, None, None), (137.8, None, None), (129.5, None, None), (129.3, None, None), (128.9, None, None), (128.5, None, None), (128.4, None, None), (128.3, None, None), (128.1, None, None), (126.9, None, None), (126... | 30 | 24 | 23 |
10.1039_d1ob00162k | c1(-c2cc(-c3ccc(C)cc3)c(C(N)=NS(=O)(=O)c3ccc(C)cc3)c(C)n2)ccccc1 | 8 | 8 | [0.40982107 0.08916016 0.58766796 0.17568361] | [0.1474693 0.18632814 0.84891508 0.4214844 ] | 1H NMR | 400 MHz | DMSO-d6 | 8.94 (s, 1H), 8.38 (s, 1H), 8.13 (d, J = 6.7 Hz, 2H), 7.70 (s, 1H), 7.56 (d, J = 8.0 Hz, 2H), 7.51-7.43 (m, 3H), 7.34 (t, J = 8.4 Hz, 4H), 7.05 (t, J = 7.8 Hz, 2H), 2.46 (s, 3H), 2.41 (s, 3H), 2.33 (s, 3H) | null | [('s', [], '1H', 8.94, 8.94), ('s', [], '1H', 8.38, 8.38), ('d', ['6.7Hz'], '2H', 8.13, 8.13), ('s', [], '1H', 7.7, 7.7), ('d', ['8.0Hz'], '2H', 7.56, 7.56), ('m', [], '3H', 7.51, 7.43), ('t', ['8.4Hz'], '4H', 7.34, 7.34), ('t', ['7.8Hz'], '2H', 7.05, 7.05), ('s', [], '3H', 2.46, 2.46), ('s', [], '3H', 2.41, 2.41), ('s... | 25 | 12 | 25 |
10.1039_d1ob00162k | c1(-c2cc(-c3ccc(C)cc3)c(C(N)=NS(=O)(=O)c3ccc(C)cc3)c(C)n2)ccccc1 | 8 | 8 | [0.40982107 0.08916016 0.58766796 0.17568361] | [0.1474693 0.18632814 0.84891508 0.4214844 ] | 13C NMR | 100 MHz | DMSO-d6 | 163.9, 155.7, 154.5, 147.8, 142.3, 138.1, 137.9, 134.8, 129.5, 129.3 (2C), 128.9 (3C), 128.8 (2C), 128.4, 128.1 (2C), 126.9 (2C), 126.4 (2C), 118.2, 22.3, 21.1, 21.0 | null | [(163.9, None, None), (155.7, None, None), (154.5, None, None), (147.8, None, None), (142.3, None, None), (138.1, None, None), (137.9, None, None), (134.8, None, None), (129.5, None, None), (129.3, None, None), (128.9, None, None), (128.8, None, None), (128.4, None, None), (128.1, None, None), (126.9, None, None), (126... | 27 | 21 | 20 |
10.1039_d1ob00162k | c1(-c2cc(-c3cccc(C)c3)c(C(N)=NS(=O)(=O)c3ccc(C)cc3)c(C)n2)ccccc1 | 8 | 8 | [0.40982107 0.46171878 0.58656333 0.54296879] | [0.1474693 0.55703126 0.85001971 0.76640628] | 1H NMR | 400 MHz | DMSO-d6 | 8.94 (s, 1H), 8.39 (s, 1H), 8.15 (d, J = 6.7 Hz, 2H), 7.73 (s, 1H), 7.56-7.45 (m, 5H), 7.37-7.25 (m, 4H), 7.21-7.14 (m, 2H), 2.48 (s, 3H) , 2.39 (s, 3H), 2.28 (s, 3H) | null | [('s', [], '1H', 8.94, 8.94), ('s', [], '1H', 8.39, 8.39), ('d', ['6.7Hz'], '2H', 8.15, 8.15), ('s', [], '1H', 7.73, 7.73), ('m', [], '5H', 7.56, 7.45), ('m', [], '4H', 7.37, 7.25), ('m', [], '2H', 7.21, 7.14), ('s', [], '3H', 2.48, 2.48), ('s', [], '3H', 2.39, 2.39), ('s', [], '3H', 2.28, 2.28)] | 25 | 14 | 25 |
10.1039_d1ob00162k | c1(-c2cc(-c3cccc(C)c3)c(C(N)=NS(=O)(=O)c3ccc(C)cc3)c(C)n2)ccccc1 | 8 | 8 | [0.40982107 0.46171878 0.58656333 0.54296879] | [0.1474693 0.55703126 0.85001971 0.76640628] | 13C NMR | 100 MHz | DMSO-d6 | 163.8, 155.7, 154.4, 147.9, 142.3, 138.1, 137.7, 137.6, 129.5, 129.4, 129.3 (2C), 129.1, 128.8 (2C), 128.5, 128.2, 127.0 (2C), 126.2 (2C), 125.7, 125.3, 118.3, 22.4, 21.1, 21.0 | null | [(163.8, None, None), (155.7, None, None), (154.4, None, None), (147.9, None, None), (142.3, None, None), (138.1, None, None), (137.7, None, None), (137.6, None, None), (129.5, None, None), (129.4, None, None), (129.3, None, None), (129.1, None, None), (128.8, None, None), (128.5, None, None), (128.2, None, None), (127... | 27 | 23 | 23 |
10.1039_d1ob00162k | COc1ccc(-c2cc(-c3ccccc3)nc(C)c2C(N)=NS(=O)(=O)c2ccc(C)cc2)cc1 | 9 | 9 | [0.40264093 0.33945315 0.59263881 0.42578129] | [0.14691699 0.43671876 0.84946742 0.67421876] | 1H NMR | 400 MHz | DMSO-d6 | 8.96 (s, 1H), 8.41 (s, 1H), 8.13 (d, J = 6.8 Hz, 2H), 7.70 (s, 1H), 7.58 (d, J = 7.8 Hz, 2H), 7.51-7.45 (m, 3H), 7.39 (d, J = 8.4 Hz, 2H), 7.31 (d, J = 8.1 Hz, 2H), 6.79 (d, J = 8.4 Hz, 2H), 3.79 (s, 3H), 2.47 (s, 3H), 2.40 (s, 3H) | null | [('s', [], '1H', 8.96, 8.96), ('s', [], '1H', 8.41, 8.41), ('d', ['6.8Hz'], '2H', 8.13, 8.13), ('s', [], '1H', 7.7, 7.7), ('d', ['7.8Hz'], '2H', 7.58, 7.58), ('m', [], '3H', 7.51, 7.45), ('d', ['8.4Hz'], '2H', 7.39, 7.39), ('d', ['8.1Hz'], '2H', 7.31, 7.31), ('d', ['8.4Hz'], '2H', 6.79, 6.79), ('s', [], '3H', 3.79, 3.7... | 25 | 12 | 25 |
10.1039_d1ob00162k | COc1ccc(-c2cc(-c3ccccc3)nc(C)c2C(N)=NS(=O)(=O)c2ccc(C)cc2)cc1 | 9 | 9 | [0.40264093 0.33945315 0.59263881 0.42578129] | [0.14691699 0.43671876 0.84946742 0.67421876] | 13C NMR | 100 MHz | DMSO-d6 | 164.1, 160.0, 155.7, 154.5, 147.4, 142.4, 139.1, 138.2, 129.9 (2C), 129.6 (2C), 129.4, 129.3 (2C), 128.8 (2C), 128.4, 126.9 (2C), 126.4 (2C), 118.2, 113.7, 55.2, 22.3, 21.1 | null | [(164.1, None, None), (160.0, None, None), (155.7, None, None), (154.5, None, None), (147.4, None, None), (142.4, None, None), (139.1, None, None), (138.2, None, None), (129.9, None, None), (129.6, None, None), (129.4, None, None), (129.3, None, None), (128.8, None, None), (128.4, None, None), (126.9, None, None), (126... | 27 | 21 | 21 |
10.1039_d1ob00162k | c1(-c2cc(-c3ccc(C#N)cc3)c(C(N)=NS(=O)(=O)c3ccc(C)cc3)c(C)n2)ccccc1 | 11 | 10 | [0.40816413 0.11738282 0.58656333 0.20410158] | [0.1474693 0.69609378 0.84946742 0.90546879] | 1H NMR | 400 MHz | DMSO-d6 | 8.96 (s, 1H), 8.30 (s, 1H), 8.10 (d, J = 6.6 Hz, 2H), 7.66 (s, 1H), 7.55 (d, J = 8.5 Hz, 1H), 7.50-7.43 (m, 5H), 7.29-7.19 (m, 5H), 2.53 (s, 3H), 2.40 (s, 3H) | null | [('s', [], '1H', 8.96, 8.96), ('s', [], '1H', 8.3, 8.3), ('d', ['6.6Hz'], '2H', 8.1, 8.1), ('s', [], '1H', 7.66, 7.66), ('d', ['8.5Hz'], '1H', 7.55, 7.55), ('m', [], '5H', 7.5, 7.43), ('m', [], '5H', 7.29, 7.19), ('s', [], '3H', 2.53, 2.53), ('s', [], '3H', 2.4, 2.4)] | 22 | 11 | 22 |
10.1039_d1ob00162k | c1(-c2cc(-c3ccc(C#N)cc3)c(C(N)=NS(=O)(=O)c3ccc(C)cc3)c(C)n2)ccccc1 | 11 | 10 | [0.40816413 0.11738282 0.58656333 0.20410158] | [0.1474693 0.69609378 0.84946742 0.90546879] | 13C NMR | 100 MHz | DMSO-d6 | 163.0, 155.5, 155.0, 147.4, 142.6, 139.2, 138.2, 138.0, 133.0, 130.8, 130.5, 130.0, 129.6 (2C), 129.3 (3C), 127.3, 127.2 (2C), 126.4 (2C), 122.3, 119.3, 22.7, 21.5 | null | [(163.0, None, None), (155.5, None, None), (155.0, None, None), (147.4, None, None), (142.6, None, None), (139.2, None, None), (138.2, None, None), (138.0, None, None), (133.0, None, None), (130.8, None, None), (130.5, None, None), (130.0, None, None), (129.6, None, None), (129.3, None, None), (127.3, None, None), (127... | 27 | 21 | 21 |
10.1039_d1ob00162k | c1(-c2ccccc2)cc(-c2ccco2)c(C(N)=NS(=O)(=O)c2ccc(C)cc2)c(C)n1 | 12 | 12 | [0.42528602 0.51015626 0.57109837 0.58828126] | [0.14802163 0.6039063 0.84946742 0.81250007] | 1H NMR | 400 MHz | DMSO-d6 | 8.99 (s, 1H), 8.62 (s, 1H), 8.14 (d, J = 7.2 Hz, 2H), 8.04 (s, 1H), 7.71-7.64 (m, 3H), 7.54-7.46 (m, 3H), 7.32 (d, J = 7.0 Hz, 2H), 7.03 (s, 1H), 6.59-6.58 (m, 1H), 2.40 (s, 3H), 2.38 (s, 3H) | null | [('s', [], '1H', 8.99, 8.99), ('s', [], '1H', 8.62, 8.62), ('d', ['7.2Hz'], '2H', 8.14, 8.14), ('s', [], '1H', 8.04, 8.04), ('m', [], '3H', 7.71, 7.64), ('m', [], '3H', 7.54, 7.46), ('d', ['7.0Hz'], '2H', 7.32, 7.32), ('s', [], '1H', 7.03, 7.03), ('m', [], '1H', 6.59, 6.58), ('s', [], '3H', 2.4, 2.4), ('s', [], '3H', 2... | 21 | 12 | 21 |
10.1039_d1ob00162k | c1(-c2ccccc2)cc(-c2ccco2)c(C(N)=NS(=O)(=O)c2ccc(C)cc2)c(C)n1 | 12 | 12 | [0.42528602 0.51015626 0.57109837 0.58828126] | [0.14802163 0.6039063 0.84946742 0.81250007] | 13C NMR | 100 MHz | DMSO-d6 | 155.9, 155.1, 148.9, 144.8, 142.4, 138.0, 135.2, 129.6, 129.3 (2C), 128.9 (3C), 126.8 (3C), 126.5 (2C), 112.8, 112.5, 112.0, 22.2, 21.1 | null | [(155.9, None, None), (155.1, None, None), (148.9, None, None), (144.8, None, None), (142.4, None, None), (138.0, None, None), (135.2, None, None), (129.6, None, None), (129.3, None, None), (128.9, None, None), (126.8, None, None), (126.5, None, None), (112.8, None, None), (112.5, None, None), (112.0, None, None), (22.... | 24 | 20 | 17 |
10.1039_d1ob00162k | Cc1ccc(-c2cc(-c3ccc(Br)cc3)c(C(N)=NS(=O)(=O)c3ccc(C)cc3)c(C)n2)cc1 | 13 | 13 | [0.3794435 0.43203126 0.61638856 0.51953129] | [0.14691699 0.52890627 0.84946742 0.76406251] | 1H NMR | 400 MHz | DMSO-d6 | 8.98 (s, 1H), 8.42 (s, 1H), 8.05 (d, J = 8.2 Hz, 2H), 7.69 (s, 1H), 7.55 (d, J = 8.0 Hz, 2H), 7.39 (d, J = 7.7 Hz, 2H), 7.31 (t, J = 7.3 Hz, 6H), 2.50 (s, 3H), 2.43 (s, 3H), 2.36 (s, 3H) | null | [('s', [], '1H', 8.98, 8.98), ('s', [], '1H', 8.42, 8.42), ('d', ['8.2Hz'], '2H', 8.05, 8.05), ('s', [], '1H', 7.69, 7.69), ('d', ['8.0Hz'], '2H', 7.55, 7.55), ('d', ['7.7Hz'], '2H', 7.39, 7.39), ('t', ['7.3Hz'], '6H', 7.31, 7.31), ('s', [], '3H', 2.5, 2.5), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 2.36, 2.36)] | 24 | 11 | 24 |
10.1039_d1ob00162k | Cc1ccc(-c2cc(-c3ccc(Br)cc3)c(C(N)=NS(=O)(=O)c3ccc(C)cc3)c(C)n2)cc1 | 13 | 13 | [0.3794435 0.43203126 0.61638856 0.51953129] | [0.14691699 0.52890627 0.84946742 0.76406251] | 13C NMR | 100 MHz | DMSO-d6 | 163.5, 155.9, 154.5, 146.7, 142.5, 139.3, 136.9, 135.2, 131.1 (3C), 130.2, 129.5 (2C), 129.3 (3C), 128.0, 126.9 (2C), 126.4 (2C), 122.1, 117.7, 22.4, 21.2, 21.0 | null | [(163.5, None, None), (155.9, None, None), (154.5, None, None), (146.7, None, None), (142.5, None, None), (139.3, None, None), (136.9, None, None), (135.2, None, None), (131.1, None, None), (130.2, None, None), (129.5, None, None), (129.3, None, None), (128.0, None, None), (126.9, None, None), (126.4, None, None), (122... | 27 | 21 | 20 |
10.1039_d1ob00162k | c1(C)nc(-c2ccc(Cl)cc2)cc(-c2cccc3ccccc23)c1C(N)=NS(=O)(=O)c1ccc(C)cc1 | 14 | 14 | [0.39490845 0.09707032 0.60202828 0.20390626] | [0.14802163 0.22343751 0.84836274 0.4605469 ] | 1H NMR | 400 MHz | DMSO-d6 | 9.03 (s, 1H), 8.42 (s, 1H), 8.23 (d, J = 7.5 Hz, 2H), 8.04 (s, 1H), 7.94 (d, J = 7.6 Hz, 1H), 7.91 (s, 1H), 7.79 (d, J = 7.5 Hz, 2H), 7.62-7.55 (m, 5H), 7.43 (d, J = 7.2 Hz, 2H), 7.04 (d, J = 7.6 Hz, 2H), 2.52 (s, 3H), 2.30 (s, 3H) | null | [('s', [], '1H', 9.03, 9.03), ('s', [], '1H', 8.42, 8.42), ('d', ['7.5Hz'], '2H', 8.23, 8.23), ('s', [], '1H', 8.04, 8.04), ('d', ['7.6Hz'], '1H', 7.94, 7.94), ('s', [], '1H', 7.91, 7.91), ('d', ['7.5Hz'], '2H', 7.79, 7.79), ('m', [], '5H', 7.62, 7.55), ('d', ['7.2Hz'], '2H', 7.43, 7.43), ('d', ['7.6Hz'], '2H', 7.04, 7... | 24 | 15 | 24 |
10.1039_d1ob00162k | c1(C)nc(-c2ccc(Cl)cc2)cc(-c2cccc3ccccc23)c1C(N)=NS(=O)(=O)c1ccc(C)cc1 | 14 | 14 | [0.39490845 0.09707032 0.60202828 0.20390626] | [0.14802163 0.22343751 0.84836274 0.4605469 ] | 13C NMR | 100 MHz | DMSO-d6 | 163.7, 154.7, 154.5, 148.0, 142.2, 136.8, 135.2, 134.4, 132.7, 132.6, 129.1 (3C), 129.0 (2C), 128.9, 128.8 (2C), 128.3, 127.8 (2C), 127.6, 126.8, 126.6, 126.1 (2C), 126.0, 118.6, 22.4, 22.1 | null | [(163.7, None, None), (154.7, None, None), (154.5, None, None), (148.0, None, None), (142.2, None, None), (136.8, None, None), (135.2, None, None), (134.4, None, None), (132.7, None, None), (132.6, None, None), (129.1, None, None), (129.0, None, None), (128.9, None, None), (128.8, None, None), (128.3, None, None), (127... | 30 | 26 | 24 |
10.1039_d3gc01166f | C(C#Cc1ccccc1)#Cc1ccccc1 | 2 | 2 | [0.15036899 0.13691407 0.37226336 0.16894533] | [0.14912627 0.20976564 0.84836274 0.27109377] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.56 (m, 4 H), 7.41-7.35 (m, 6 H) | null | [('m', [], '4H', 7.59, 7.56), ('m', [], '6H', 7.41, 7.35)] | 10 | 3 | 10 |
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