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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_ajoc.202400212 | Cc1ccc2oc(NCCC(c3ccccc3)c3ccccc3)nc2c1 | 10 | 11 | [0.11803769 0.84375008 0.23784468 0.90312503] | [0.11525736 0.06503907 0.8826287 0.10371095] | 1H NMR | 600 MHz | CDCl3 | 7.30-7.22 (m, 8H), 7.20-7.16 (m, 2H), 7.10 (s, 1H), 7.07 (d, J = 8.1 Hz, 1H), 6.81 (dd, J = 8.1, J = 0.6 Hz, 1H), 5.38 (s, 1H), 4.06 (t, J = 7.9 Hz, 1H), 3.43 (t, J = 6.7 Hz, 2H), 2.45 (dd, J = 14.4, J = 7.6 Hz, 2H), 2.36 (s, 3H) | null | [('m', [], '8H', 7.3, 7.22), ('m', [], '2H', 7.2, 7.16), ('s', [], '1H', 7.1, 7.1), ('d', ['8.1Hz'], '1H', 7.07, 7.07), ('dd', "['8.1Hz', '0.6Hz']", '1H', 6.81, 6.81), ('s', [], '1H', 5.38, 5.38), ('t', ['7.9Hz'], '1H', 4.06, 4.06), ('t', ['6.7Hz'], '2H', 3.43, 3.43), ('dd', "['14.4Hz', '7.6Hz']", '2H', 2.45, 2.45), ('... | 22 | 11 | 22 |
10.1002_ajoc.202400212 | Cc1ccc2oc(NCCC(c3ccccc3)c3ccccc3)nc2c1 | 10 | 11 | [0.11803769 0.84375008 0.23784468 0.90312503] | [0.11525736 0.06503907 0.8826287 0.10371095] | 13C NMR | 126 MHz | CDCl3 | 162.4, 146.8, 144.2, 143.2, 133.7, 128.8, 127.9, 126.6, 121.5, 116.8, 108.2, 48.9, 41.9, 35.5, 21.6 | null | [(162.4, None, None), (146.8, None, None), (144.2, None, None), (143.2, None, None), (133.7, None, None), (128.8, None, None), (127.9, None, None), (126.6, None, None), (121.5, None, None), (116.8, None, None), (108.2, None, None), (48.9, None, None), (41.9, None, None), (35.5, None, None), (21.6, None, None)] | 23 | 15 | 15 |
10.1002_ajoc.202400212 | Cc1ccc2oc(NCc3ccccc3)nc2c1 | 11 | 11 | [0.11904872 0.29101564 0.21914064 0.34648441] | [0.11475184 0.36914066 0.88313423 0.40742188] | 13C NMR | 126 MHz | CDCl3 | 162.6, 146.6, 142.9, 138.0, 133.6, 128.8, 127.7, 127.6, 121.4, 116.5, 108.2, 46.9, 21.5 | null | [(162.6, None, None), (146.6, None, None), (142.9, None, None), (138.0, None, None), (133.6, None, None), (128.8, None, None), (127.7, None, None), (127.6, None, None), (121.4, None, None), (116.5, None, None), (108.2, None, None), (46.9, None, None), (21.5, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202400212 | Cc1ccc2oc(NCc3ccccc3)nc2c1 | 11 | 11 | [0.11904872 0.29101564 0.21914064 0.34648441] | [0.11475184 0.36914066 0.88313423 0.40742188] | 1H NMR | 600 MHz | CDCl3 | 7.41 (d, J = 7.3 Hz, 2H), 7.39-7.34 (m, 2H), 7.34-7.30 (m, 1H), 7.11 (d, J = 8.1 Hz, 1H), 6.93 (s, 1H), 6.84 (d, J = 8.1 Hz, 1H), 4.67 (s, 2H), 2.38 (s, 3H) | null | [('d', ['7.3Hz'], '2H', 7.41, 7.41), ('m', [], '2H', 7.39, 7.34), ('m', [], '1H', 7.34, 7.3), ('d', ['8.1Hz'], '1H', 7.11, 7.11), ('s', [], '1H', 6.93, 6.93), ('d', ['8.1Hz'], '1H', 6.84, 6.84), ('s', [], '2H', 4.67, 4.67), ('s', [], '3H', 2.38, 2.38)] | 14 | 9 | 13 |
10.1002_ajoc.202400212 | COc1ccc(CNc2nc3cc(C)ccc3o2)cc1 | 11 | 11 | [0.1185432 0.5460938 0.21888788 0.61484377] | [0.11525736 0.63789067 0.88161773 0.67695317] | 1H NMR | 600 MHz | CDCl3 | 7.33-7.29 (m, 2H), 7.11 (d, J = 7.8 Hz, 2H), 6.90-6.87 (m, 2H), 6.85-6.82 (m, 1H), 4.59 (s, 2H), 3.80 (s, 3H), 2.39 (s, 3H) | null | [('m', [], '2H', 7.33, 7.29), ('d', ['7.8Hz'], '2H', 7.11, 7.11), ('m', [], '2H', 6.9, 6.87), ('m', [], '1H', 6.85, 6.82), ('s', [], '2H', 4.59, 4.59), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.39, 2.39)] | 16 | 9 | 15 |
10.1002_ajoc.202400212 | COc1ccc(CNc2nc3cc(C)ccc3o2)cc1 | 11 | 11 | [0.1185432 0.5460938 0.21888788 0.61484377] | [0.11525736 0.63789067 0.88161773 0.67695317] | 13C NMR | 126 MHz | CDCl3 | 162.4, 159.7, 147.1, 143.4, 133.8, 130.3, 129.2, 121.8, 117.2, 114.6, 108.3, 55.5, 47.0, 21.6 | null | [(162.4, None, None), (159.7, None, None), (147.1, None, None), (143.4, None, None), (133.8, None, None), (130.3, None, None), (129.2, None, None), (121.8, None, None), (117.2, None, None), (114.6, None, None), (108.3, None, None), (55.5, None, None), (47.0, None, None), (21.6, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.202400212 | COc1ccc(CNc2nc3cc(C)ccc3o2)c(OC)c1 | 12 | 12 | [0.11879597 0.06494141 0.24744946 0.13359376] | [0.11475184 0.15683595 0.88161773 0.19550782] | 1H NMR | 600 MHz | CDCl3 | 7.41 (s, 1H), 7.36 (d, J = 8.3 Hz, 1H), 7.29 (d, J = 8.2 Hz, 1H), 7.03 (dd, J = 8.2, J = 0.8 Hz, 1H), 6.46 (d, J = 2.4 Hz, 1H), 6.42 (dd, J = 8.3, J = 2.4 Hz, 1H), 4.53 (s, 2H), 3.84 (s, 3H), 3.79 (s, 3H), 2.45 (s, 3H) | null | [('s', [], '1H', 7.41, 7.41), ('d', ['8.3Hz'], '1H', 7.36, 7.36), ('d', ['8.2Hz'], '1H', 7.29, 7.29), ('dd', "['8.2Hz', '0.8Hz']", '1H', 7.03, 7.03), ('d', ['2.4Hz'], '1H', 6.46, 6.46), ('dd', "['8.3Hz', '2.4Hz']", '1H', 6.42, 6.42), ('s', [], '2H', 4.53, 4.53), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.79, 3.79),... | 18 | 11 | 17 |
10.1002_ajoc.202400212 | COc1ccc(CNc2nc3cc(C)ccc3o2)c(OC)c1 | 12 | 12 | [0.11879597 0.06494141 0.24744946 0.13359376] | [0.11475184 0.15683595 0.88161773 0.19550782] | 13C NMR | 126 MHz | CDCl3 | 165.6, 161.1, 158.8, 150.3, 142.4, 134.1, 131.4, 124.8, 118.6, 117.0, 109.3, 104.4, 98.9, 55.7, 55.5, 31.6, 21.6 | null | [(165.6, None, None), (161.1, None, None), (158.8, None, None), (150.3, None, None), (142.4, None, None), (134.1, None, None), (131.4, None, None), (124.8, None, None), (118.6, None, None), (117.0, None, None), (109.3, None, None), (104.4, None, None), (98.9, None, None), (55.7, None, None), (55.5, None, None), (31.6, ... | 17 | 17 | 17 |
10.1002_ajoc.202400212 | CCCCC(CC)CNc1nc2cc(C)ccc2o1 | 12 | 12 | [0.11803769 0.38183598 0.24188881 0.42890626] | [0.11475184 0.45234376 0.88161773 0.48984377] | 1H NMR | 600 MHz | CDCl3 | 7.13 (s, 1H), 7.10 (d, J = 8.1 Hz, 1H), 6.80 (dd, J = 8.1, J = 0.7 Hz, 1H), 6.01 (s, 1H), 3.48-3.31 (m, 2H), 2.38 (s, 3H), 1.63-1.56 (m, 1H), 1.46-1.37 (m, 2H), 1.37-1.32 (m, 2H), 1.32-1.26 (m, 4H), 0.91 (t, J = 7.5 Hz, 3H), 0.88 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 7.13, 7.13), ('d', ['8.1Hz'], '1H', 7.1, 7.1), ('dd', "['8.1Hz', '0.7Hz']", '1H', 6.8, 6.8), ('s', [], '1H', 6.01, 6.01), ('m', [], '2H', 3.48, 3.31), ('s', [], '3H', 2.38, 2.38), ('m', [], '1H', 1.63, 1.56), ('m', [], '2H', 1.46, 1.37), ('m', [], '2H', 1.37, 1.32), ('m', [], '4H', 1.32, 1.26), ('t', [... | 24 | 13 | 24 |
10.1002_ajoc.202400212 | CCCCC(CC)CNc1nc2cc(C)ccc2o1 | 12 | 12 | [0.11803769 0.38183598 0.24188881 0.42890626] | [0.11475184 0.45234376 0.88161773 0.48984377] | 13C NMR | 126 MHz | CDCl3 | 163.0, 146.7, 143.2, 133.5, 121.1, 116.5, 108.0, 46.2, 39.7, 30.9, 28.9, 24.1, 23.1, 21.5, 14.1, 10.9 | null | [(163.0, None, None), (146.7, None, None), (143.2, None, None), (133.5, None, None), (121.1, None, None), (116.5, None, None), (108.0, None, None), (46.2, None, None), (39.7, None, None), (30.9, None, None), (28.9, None, None), (24.1, None, None), (23.1, None, None), (21.5, None, None), (14.1, None, None), (10.9, None,... | 16 | 16 | 16 |
10.1002_ajoc.202400212 | Cc1ccc2oc(NC(C)c3ccccc3)nc2c1 | 12 | 12 | [0.11879597 0.67695317 0.23733917 0.71601567] | [0.11475184 0.73828133 0.8826287 0.77734383] | 1H NMR | 600 MHz | CDCl3 | 7.45 (d, J = 7.6 Hz, 2H), 7.36 (t, J = 7.6 Hz, 2H), 7.28 (t, J = 7.3 Hz, 1H), 7.11 (d, J = 8.1 Hz, 1H), 7.07 (s, 1H), 6.84-6.80 (m, 1H), 5.15-5.10 (m, 1H), 2.38 (s, 3H), 1.69 (d, J = 6.9 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.45, 7.45), ('t', ['7.6Hz'], '2H', 7.36, 7.36), ('t', ['7.3Hz'], '1H', 7.28, 7.28), ('d', ['8.1Hz'], '1H', 7.11, 7.11), ('s', [], '1H', 7.07, 7.07), ('m', [], '1H', 6.84, 6.8), ('m', [], '1H', 5.15, 5.1), ('s', [], '3H', 2.38, 2.38), ('d', ['6.9Hz'], '3H', 1.69, 1.69)] | 16 | 10 | 15 |
10.1002_ajoc.202400212 | Cc1ccc2oc(NC(C)c3ccccc3)nc2c1 | 12 | 12 | [0.11879597 0.67695317 0.23733917 0.71601567] | [0.11475184 0.73828133 0.8826287 0.77734383] | 13C NMR | 151 MHz | CDCl3 | 162.0, 146.7, 143.7, 142.9, 133.6, 128.8, 127.5, 126.1, 121.3, 116.5, 108.3, 52.9, 23.2, 21.6 | null | [(162.0, None, None), (146.7, None, None), (143.7, None, None), (142.9, None, None), (133.6, None, None), (128.8, None, None), (127.5, None, None), (126.1, None, None), (121.3, None, None), (116.5, None, None), (108.3, None, None), (52.9, None, None), (23.2, None, None), (21.6, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.202400212 | Cc1ccc2oc(NC(c3ccccc3)c3ccccc3)nc2c1 | 13 | 13 | [0.1185432 0.12246094 0.23784468 0.16191407] | [0.11424633 0.18476563 0.8826287 0.22343751] | 1H NMR | 600 MHz | CDCl3 | 7.40-7.33 (m, 8H), 7.32-7.28 (m, 2H), 7.08 (d, J = 8.1 Hz, 1H), 6.79 (d, J = 8.1 Hz, 1H), 6.72-6.62 (m, 1H), 6.25 (s, 1H), 2.31 (s, 3H) | null | [('m', [], '8H', 7.4, 7.33), ('m', [], '2H', 7.32, 7.28), ('d', ['8.1Hz'], '1H', 7.08, 7.08), ('d', ['8.1Hz'], '1H', 6.79, 6.79), ('m', [], '1H', 6.72, 6.62), ('s', [], '1H', 6.25, 6.25), ('s', [], '3H', 2.31, 2.31)] | 18 | 9 | 17 |
10.1002_ajoc.202400212 | Cc1ccc2oc(NC(c3ccccc3)c3ccccc3)nc2c1 | 13 | 13 | [0.1185432 0.12246094 0.23784468 0.16191407] | [0.11424633 0.18476563 0.8826287 0.22343751] | 13C NMR | 126 MHz | CDCl3 | 162.0, 146.7, 142.8, 141.7, 133.6, 128.8, 127.7, 127.6, 121.4, 116.8, 108.2, 60.8, 21.5 | null | [(162.0, None, None), (146.7, None, None), (142.8, None, None), (141.7, None, None), (133.6, None, None), (128.8, None, None), (127.7, None, None), (127.6, None, None), (121.4, None, None), (116.8, None, None), (108.2, None, None), (60.8, None, None), (21.5, None, None)] | 21 | 13 | 13 |
10.1039_c000402b | CCCCC#CC(=O)OCC | 2 | 2 | [0.43891022 0.09140625 0.55996981 0.14433595] | [0.11884849 0.16445314 0.88168986 0.24023439] | 1H NMR | not_known | CDCl3 | 0.92 (t, J = 7.3 Hz, 3H), 1.31 (t, J = 7.2 Hz, 3H), 1.39-1.48 (m, 2H), 1.52-1.62 (m, 2H), 2.33 (t, J = 7.1 Hz, 2H), 4.22 (q, J = 7.2 Hz, 2H) | null | [('t', ['7.3Hz'], '3H', 0.92, 0.92), ('t', ['7.2Hz'], '3H', 1.31, 1.31), ('m', [], '2H', 1.48, 1.39), ('m', [], '2H', 1.62, 1.52), ('t', ['7.1Hz'], '2H', 2.33, 2.33), ('q', ['7.2Hz'], '2H', 4.22, 4.22)] | 14 | 6 | 14 |
10.1039_c000402b | CCCCC#CC(=O)OCC | 2 | 2 | [0.43891022 0.09140625 0.55996981 0.14433595] | [0.11884849 0.16445314 0.88168986 0.24023439] | 13C NMR | not_known | CDCl3 | 13.6, 14.2, 18.5, 22.1, 29.7, 61.9, 73.3, 89.6, 154.0 | null | [(13.6, None, None), (14.2, None, None), (18.5, None, None), (22.1, None, None), (29.7, None, None), (61.9, None, None), (73.3, None, None), (89.6, None, None), (154.0, None, None)] | 9 | 9 | 9 |
10.1039_c000402b | CCCCC#CC(=O)OC | 2 | 2 | [0.43504074 0.26953127 0.56439209 0.32343751] | [0.11884849 0.34296876 0.88113716 0.4167969 ] | 1H NMR | not_known | CDCl3 | 0.92 (t, J = 7.3 Hz, 3H), 1.39-1.48 (m, 2H), 1.52-1.61 (m, 2H), 2.34 (t, J = 7.1 Hz, 2H), 3.76 (s, 3H) | null | [('t', ['7.3Hz'], '3H', 0.92, 0.92), ('m', [], '2H', 1.48, 1.39), ('m', [], '2H', 1.61, 1.52), ('t', ['7.1Hz'], '2H', 2.34, 2.34), ('s', [], '3H', 3.76, 3.76)] | 12 | 5 | 12 |
10.1039_c000402b | CCCCC#CC(=O)OC | 2 | 2 | [0.43504074 0.26953127 0.56439209 0.32343751] | [0.11884849 0.34296876 0.88113716 0.4167969 ] | 13C NMR | not_known | CDCl3 | 13.6, 18.5, 22.1, 29.7, 52.7, 73.0, 90.1, 154.4 | null | [(13.6, None, None), (18.5, None, None), (22.1, None, None), (29.7, None, None), (52.7, None, None), (73.0, None, None), (90.1, None, None), (154.4, None, None)] | 8 | 8 | 8 |
10.1039_c000402b | c1(CCC#CC(OC)=O)ccccc1 | 2 | 2 | [0.41458774 0.44765626 0.58429232 0.49921879] | [0.1182957 0.52031253 0.88224267 0.59531252] | 1H NMR | not_known | CDCl3 | 2.62 (t, J = 7.6 Hz, 2H), 2.90 (t, J = 7.6 Hz, 2H), 3.75 (s, 3H), 7.18-7.26 (m, 3H), 7.28-7.34 (m, 2H) | null | [('t', ['7.6Hz'], '2H', 2.62, 2.62), ('t', ['7.6Hz'], '2H', 2.9, 2.9), ('s', [], '3H', 3.75, 3.75), ('m', [], '3H', 7.26, 7.18), ('m', [], '2H', 7.34, 7.28)] | 12 | 6 | 12 |
10.1039_c000402b | c1(CCC#CC(OC)=O)ccccc1 | 2 | 2 | [0.41458774 0.44765626 0.58429232 0.49921879] | [0.1182957 0.52031253 0.88224267 0.59531252] | 13C NMR | not_known | CDCl3 | 21.0, 34.0, 52.7, 73.5, 88.9, 126.8, 128.5, 128.7, 139.7, 154.3 | null | [(21.0, None, None), (34.0, None, None), (52.7, None, None), (73.5, None, None), (88.9, None, None), (126.8, None, None), (128.5, None, None), (128.7, None, None), (139.7, None, None), (154.3, None, None)] | 12 | 10 | 10 |
10.1039_c000402b | COC(=O)C#CCCc1ccc2ccccc2c1 | 2 | 2 | [0.37976236 0.62343751 0.6191177 0.69843754] | [0.11884849 0.71718751 0.88390108 0.81250007] | 1H NMR | not_known | CDCl3 | 2.69 (t, J = 7.6 Hz, 2H), 3.03 (t, J = 7.6 Hz, 2H), 3.73 (s, 3H), 7.32 (dd, J = 8.4, 1.7 Hz, 1H), 7.38-7.49 (m, 2H), 7.64 (s, 1H), 7.73-7.83 (m, 3H) | null | [('t', ['7.6Hz'], '2H', 2.69, 2.69), ('t', ['7.6Hz'], '2H', 3.03, 3.03), ('s', [], '3H', 3.73, 3.73), ('dd', ['8.4Hz', '1.7Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.49, 7.38), ('s', [], '1H', 7.64, 7.64), ('m', [], '3H', 7.83, 7.73)] | 14 | 10 | 14 |
10.1039_c000402b | COC(=O)C#CCCc1ccc2ccccc2c1 | 2 | 2 | [0.37976236 0.62343751 0.6191177 0.69843754] | [0.11884849 0.71718751 0.88390108 0.81250007] | 13C NMR | not_known | CDCl3 | 20.9, 34.1, 52.7, 73.6, 88.8, 125.7, 126.2, 126.8, 126.9, 127.7, 127.8, 128.3, 132.4, 133.6, 137.1, 154.2 | null | [(20.9, None, None), (34.1, None, None), (52.7, None, None), (73.6, None, None), (88.8, None, None), (125.7, None, None), (126.2, None, None), (126.8, None, None), (126.9, None, None), (127.7, None, None), (127.8, None, None), (128.3, None, None), (132.4, None, None), (133.6, None, None), (137.1, None, None), (154.2, N... | 16 | 16 | 16 |
10.1039_c000402b | CCCCC#CC(=O)OC(C)C | 3 | 3 | [0.43393514 0.42812501 0.56494489 0.48046879] | [0.11884849 0.50078128 0.88113716 0.57578127] | 1H NMR | not_known | CDCl3 | 0.92 (t, J = 7.3 Hz, 3H), 1.29 (d, J = 6.3 Hz, 6H), 1.39-1.48 (m, 2H), 1.51-1.61 (m, 2H), 2.33 (t, J = 7.1 Hz, 2H), 5.08 (sept, J = 6.3 Hz, 1H) | null | [('t', ['7.3Hz'], '3H', 0.92, 0.92), ('d', ['6.3Hz'], '6H', 1.29, 1.29), ('m', [], '2H', 1.48, 1.39), ('m', [], '2H', 1.61, 1.51), ('t', ['7.1Hz'], '2H', 2.33, 2.33), ('hept', ['6.3Hz'], '1H', 5.08, 5.08)] | 16 | 6 | 16 |
10.1039_c000402b | CCCCC#CC(=O)OC(C)C | 3 | 3 | [0.43393514 0.42812501 0.56494489 0.48046879] | [0.11884849 0.50078128 0.88113716 0.57578127] | 13C NMR | not_known | CDCl3 | 13.6, 18.5, 21.8, 22.1, 29.7, 69.7, 73.6, 89.2, 153.6 | null | [(13.6, None, None), (18.5, None, None), (21.8, None, None), (22.1, None, None), (29.7, None, None), (69.7, None, None), (73.6, None, None), (89.2, None, None), (153.6, None, None)] | 10 | 9 | 9 |
10.1039_c000402b | CCC#CC(=O)OC | 3 | 3 | [0.43172402 0.72500001 0.56605045 0.77343757] | [0.1182957 0.79765628 0.88224267 0.85390626] | 1H NMR | not_known | CDCl3 | 1.21 (t, J = 7.5 Hz, 3H), 2.35 (q, J = 7.5 Hz, 2H), 3.76 (s, 3H) | null | [('t', ['7.5Hz'], '3H', 1.21, 1.21), ('q', ['7.5Hz'], '2H', 2.35, 2.35), ('s', [], '3H', 3.76, 3.76)] | 8 | 3 | 8 |
10.1039_c000402b | CCC#CC(=O)OC | 3 | 3 | [0.43172402 0.72500001 0.56605045 0.77343757] | [0.1182957 0.79765628 0.88224267 0.85390626] | 13C NMR | not_known | CDCl3 | 12.5, 12.7, 52.7, 72.3, 91.0, 154.4 | null | [(12.5, None, None), (12.7, None, None), (52.7, None, None), (72.3, None, None), (91.0, None, None), (154.4, None, None)] | 6 | 6 | 6 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(=C\CCC)c2ccccc2)c(CCCC)c(C(=O)OCC)c1CCCC | 4 | 4 | [0.40242648 0.30664062 0.59479519 0.41523438] | [0.11774292 0.44140629 0.88224267 0.63593754] | 1H NMR | not_known | CDCl3 | 0.73 (t, J = 7.2 Hz, 3H), 0.91 (t, J = 7.4 Hz, 3H), 0.94 (t, J = 7.4 Hz, 3H), 1.09-1.20 (m, 3H), 1.20-1.53 (m, 5H), 1.37 (t, J = 7.2 Hz, 3H), 1.44 (t, J = 7.2 Hz, 3H), 1.57-1.66 (m, 2H), 1.86 (ddt, J = 15.0, 8.1, 7.0 Hz, 1H), 1.96 (ddt, J = 15.0, 8.4, 7.0 Hz, 1H), 2.20-2.36 (m, 2H), 2.84 (dt, J = 13.1, 8.2 Hz, 1H), 2.8... | null | [('t', ['7.2Hz'], '3H', 0.73, 0.73), ('t', ['7.4Hz'], '3H', 0.91, 0.91), ('t', ['7.4Hz'], '3H', 0.94, 0.94), ('m', [], '3H', 1.2, 1.09), ('m', [], '5H', 1.53, 1.2), ('t', ['7.2Hz'], '3H', 1.37, 1.37), ('t', ['7.2Hz'], '3H', 1.44, 1.44), ('m', [], '2H', 1.66, 1.57), ('ddt', ['15.0Hz', '8.1Hz', '7.0Hz'], '1H', 1.86, 1.86... | 42 | 20 | 42 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(=C\CCC)c2ccccc2)c(CCCC)c(C(=O)OCC)c1CCCC | 4 | 4 | [0.40242648 0.30664062 0.59479519 0.41523438] | [0.11774292 0.44140629 0.88224267 0.63593754] | 13C NMR | not_known | CDCl3 | 13.7, 14.1, 14.2, 14.3, 22.4, 23.4, 23.5, 32.1, 32.2, 32.5, 33.4, 34.3, 61.2, 62.0, 110.7, 126.1, 126.4, 126.9, 128.4, 128.9, 132.6, 134.7, 141.0, 141.2, 144.9, 159.8, 170.3, 171.5 | null | [(13.7, None, None), (14.1, None, None), (14.2, None, None), (14.3, None, None), (22.4, None, None), (23.4, None, None), (23.5, None, None), (32.1, None, None), (32.2, None, None), (32.5, None, None), (33.4, None, None), (34.3, None, None), (61.2, None, None), (62.0, None, None), (110.7, None, None), (126.1, None, None... | 31 | 29 | 28 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(c2ccc(OC)cc2)=C\CCC)c(CCCC)c(C(=O)OCC)c1CCCC | 5 | 5 | [0.40297928 0.20742189 0.59534799 0.33710938] | [0.11719013 0.36269533 0.88334828 0.55625002] | 1H NMR | not_known | CDCl3 | 0.74 (t, J = 7.0 Hz, 3H), 0.90 (t, J = 7.5 Hz, 3H), 0.94 (t, J = 7.3 Hz, 3H), 1.09-1.22 (m, 3H), 1.22-1.52 (m, 5H), 1.37 (t, J = 7.2 Hz, 3H), 1.43 (t, J = 7.1 Hz, 3H), 1.56-1.67 (m, 2H), 1.84 (ddt, J = 15.1, 7.9, 7.1 Hz, 1H), 1.93 (ddt, J = 15.1, 8.2, 7.1 Hz, 1H), 2.21-2.34 (m, 2H), 2.83 (dt, J = 13.9, 8.3 Hz, 1H), 2.8... | null | [('t', ['7.0Hz'], '3H', 0.74, 0.74), ('t', ['7.5Hz'], '3H', 0.9, 0.9), ('t', ['7.3Hz'], '3H', 0.94, 0.94), ('m', [], '3H', 1.22, 1.09), ('m', [], '5H', 1.52, 1.22), ('t', ['7.2Hz'], '3H', 1.37, 1.37), ('t', ['7.1Hz'], '3H', 1.43, 1.43), ('m', [], '2H', 1.67, 1.56), ('ddt', ['15.1Hz', '7.9Hz', '7.1Hz'], '1H', 1.84, 1.84... | 44 | 20 | 44 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(c2ccc(OC)cc2)=C\CCC)c(CCCC)c(C(=O)OCC)c1CCCC | 5 | 5 | [0.40297928 0.20742189 0.59534799 0.33710938] | [0.11719013 0.36269533 0.88334828 0.55625002] | 13C NMR | not_known | CDCl3 | 13.8, 14.1, 14.21, 14.23, 14.3, 22.5, 23.5, 23.6, 32.0, 32.2, 32.5, 33.3, 34.3, 55.4, 61.2, 62.0, 110.9, 113.9, 126.5, 127.1, 128.9, 130.7, 133.7, 134.0, 141.1, 144.9, 158.9, 159.6, 170.4, 171.5 | null | [(13.8, None, None), (14.1, None, None), (14.21, None, None), (14.23, None, None), (14.3, None, None), (22.5, None, None), (23.5, None, None), (23.6, None, None), (32.0, None, None), (32.2, None, None), (32.5, None, None), (33.3, None, None), (34.3, None, None), (55.4, None, None), (61.2, None, None), (62.0, None, None... | 32 | 30 | 30 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(=C\CCC)c2ccc(Cl)cc2)c(CCCC)c(C(=O)OCC)c1CCCC | 5 | 5 | [0.40297928 0.58320317 0.59424244 0.71210942] | [0.1182957 0.73906253 0.88445378 0.91250001] | 1H NMR | not_known | CDCl3 | 0.75 (t, J = 7.1 Hz, 3H), 0.90 (t, J = 7.4 Hz, 3H), 0.95 (t, J = 7.4 Hz, 3H), 1.09-1.21 (m, 3H), 1.22-1.52 (m, 5H), 1.37 (t, J = 7.2 Hz, 3H), 1.44 (t, J = 7.2 Hz, 3H), 1.52-1.66 (m, 2H), 1.86 (ddt, J = 15.2, 8.1, 7.1 Hz, 1H), 1.94 (ddt, J = 15.2, 8.2, 7.1 Hz, 1H), 2.15-2.35 (m, 2H), 2.85 (dt, J = 13.8, 8.2 Hz, 1H), 2.8... | null | [('t', ['7.1Hz'], '3H', 0.75, 0.75), ('t', ['7.4Hz'], '3H', 0.9, 0.9), ('t', ['7.4Hz'], '3H', 0.95, 0.95), ('m', [], '3H', 1.21, 1.09), ('m', [], '5H', 1.52, 1.22), ('t', ['7.2Hz'], '3H', 1.37, 1.37), ('t', ['7.2Hz'], '3H', 1.44, 1.44), ('m', [], '2H', 1.66, 1.52), ('ddt', ['15.2Hz', '8.1Hz', '7.1Hz'], '1H', 1.86, 1.86... | 41 | 19 | 41 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(=C\CCC)c2ccc(Cl)cc2)c(CCCC)c(C(=O)OCC)c1CCCC | 5 | 5 | [0.40297928 0.58320317 0.59424244 0.71210942] | [0.1182957 0.73906253 0.88445378 0.91250001] | 13C NMR | not_known | CDCl3 | 13.7, 14.1, 14.19, 14.21, 14.3, 22.4, 23.4, 23.6, 32.0, 32.2, 32.5, 33.4, 34.3, 61.3, 62.1, 110.6, 125.9, 127.3, 128.6, 129.0, 132.7, 133.1, 133.7, 139.6, 141.6, 145.0, 160.0, 170.2, 171.6 | null | [(13.7, None, None), (14.1, None, None), (14.19, None, None), (14.21, None, None), (14.3, None, None), (22.4, None, None), (23.4, None, None), (23.6, None, None), (32.0, None, None), (32.2, None, None), (32.5, None, None), (33.4, None, None), (34.3, None, None), (61.3, None, None), (62.1, None, None), (110.6, None, Non... | 31 | 29 | 29 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(c2cc(C)cc(C)c2)=C\CCC)c(CCCC)c(C(=O)OCC)c1CCCC | 6 | 6 | [0.39579309 0.12617188 0.60363975 0.23984377] | [0.1182957 0.26367189 0.88445378 0.45703129] | 1H NMR | not_known | CDCl3 | 0.75 (t, J = 7.1 Hz, 3H), 0.90 (t, J = 7.4 Hz, 3H), 0.94 (t, J = 7.4 Hz, 3H), 1.10-1.23 (m, 3H), 1.23-1.53 (m, 5H), 1.37 (t, J = 7.1 Hz, 3H), 1.44 (t, J = 7.2 Hz, 3H), 1.57-1.67 (m, 2H), 1.83 (ddt, J = 15.1, 8.1, 7.0 Hz, 1H), 1.92 (ddt, J = 15.1, 8.2, 7.0 Hz, 1H), 2.24 (s, 6H), 2.23-2.35 (m, 2H), 2.78-2.92 (m, 2H), 4.3... | null | [('t', ['7.1Hz'], '3H', 0.75, 0.75), ('t', ['7.4Hz'], '3H', 0.9, 0.9), ('t', ['7.4Hz'], '3H', 0.94, 0.94), ('m', [], '3H', 1.23, 1.1), ('m', [], '5H', 1.53, 1.23), ('t', ['7.1Hz'], '3H', 1.37, 1.37), ('t', ['7.2Hz'], '3H', 1.44, 1.44), ('m', [], '2H', 1.67, 1.57), ('ddt', ['15.1Hz', '8.1Hz', '7.0Hz'], '1H', 1.83, 1.83)... | 46 | 20 | 46 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(c2cc(C)cc(C)c2)=C\CCC)c(CCCC)c(C(=O)OCC)c1CCCC | 6 | 6 | [0.39579309 0.12617188 0.60363975 0.23984377] | [0.1182957 0.26367189 0.88445378 0.45703129] | 13C NMR | not_known | CDCl3 | 13.7, 14.1, 14.2, 14.3, 21.5, 22.5, 23.5, 23.6, 32.1, 32.2, 32.5, 33.4, 34.3, 61.2, 62.0, 110.8, 124.0, 126.6, 128.76, 128.81, 132.5, 134.9, 137.7, 141.0, 141.2, 144.9, 159.7, 170.4, 171.5 | null | [(13.7, None, None), (14.1, None, None), (14.2, None, None), (14.3, None, None), (21.5, None, None), (22.5, None, None), (23.5, None, None), (23.6, None, None), (32.1, None, None), (32.2, None, None), (32.5, None, None), (33.4, None, None), (34.3, None, None), (61.2, None, None), (62.0, None, None), (110.8, None, None)... | 33 | 30 | 29 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(c2c(C)cccc2)=C\CCC)c(CCCC)c(C(=O)OCC)c1CCCC | 6 | 6 | [0.39634587 0.48515628 0.60308694 0.59296879] | [0.11940127 0.61953126 0.88555939 0.83359381] | 1H NMR | not_known | CDCl3 | 0.76 (t, J = 7.4 Hz, 3H), 0.92 (t, J = 7.3 Hz, 3H), 0.91-1.06 (m, 1H), 0.93 (t, J = 7.3 Hz, 3H), 1.06-1.54 (m, 7H), 1.34 (t, J = 7.1 Hz, 3H), 1.44 (t, J = 7.1 Hz, 3H), 1.54-1.67 (m, 2H), 1.87 (ddt, J = 15.0, 8.0, 7.0 Hz, 1H), 1.99-2.12 (m, 1H), 2.21 (ddd, J = 13.1, 11.3, 5.1 Hz, 1H), 2.26 (ddd, J = 13.1, 11.2, 5.2 Hz, ... | null | [('t', ['7.4Hz'], '3H', 0.76, 0.76), ('t', ['7.3Hz'], '3H', 0.92, 0.92), ('m', [], '1H', 1.06, 0.91), ('t', ['7.3Hz'], '3H', 0.93, 0.93), ('m', [], '7H', 1.54, 1.06), ('t', ['7.1Hz'], '3H', 1.34, 1.34), ('t', ['7.1Hz'], '3H', 1.44, 1.44), ('m', [], '2H', 1.67, 1.54), ('ddt', ['15.0Hz', '8.0Hz', '7.0Hz'], '1H', 1.87, 1.... | 44 | 22 | 44 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(c2c(C)cccc2)=C\CCC)c(CCCC)c(C(=O)OCC)c1CCCC | 6 | 6 | [0.39634587 0.48515628 0.60308694 0.59296879] | [0.11940127 0.61953126 0.88555939 0.83359381] | 13C NMR | not_known | CDCl3 | 13.9, 14.1, 14.2, 14.25, 14.27, 20.9, 22.4, 23.5, 23.6, 32.30, 32.31, 32.5, 33.4, 34.3, 61.2, 62.0, 110.7, 125.8, 126.5, 127.5, 128.9, 129.4, 131.1, 133.2, 135.1, 137.5, 141.0, 141.7, 144.7, 159.7, 170.3, 171.6 | null | [(13.9, None, None), (14.1, None, None), (14.2, None, None), (14.25, None, None), (14.27, None, None), (20.9, None, None), (22.4, None, None), (23.5, None, None), (23.6, None, None), (32.3, None, None), (32.31, None, None), (32.5, None, None), (33.4, None, None), (34.3, None, None), (61.2, None, None), (62.0, None, Non... | 32 | 32 | 32 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(=C\CCC)c2ccc3ccccc3c2)c(CCCC)c(C(=O)OCC)c1CCCC | 7 | 7 | [0.40297928 0.08574219 0.59479519 0.22070314] | [0.1182957 0.24375002 0.88334828 0.45703129] | 1H NMR | not_known | CDCl3 | 0.68 (t, J = 7.3 Hz, 3H), 0.94 (t, J = 7.5 Hz, 3H), 0.96 (t, J = 7.3 Hz, 3H), 1.05-1.24 (m, 3H), 1.24-1.45 (m, 3H), 1.36 (t, J = 7.0 Hz, 3H), 1.45 (t, J = 7.1 Hz, 3H), 1.45-1.57 (m, 2H), 1.60-1.69 (m, 2H), 1.92 (ddt, J = 15.2, 8.0, 7.1 Hz, 1H), 2.01 (ddt, J = 15.2, 8.2, 7.1 Hz, 1H), 2.29 (ddd, J = 12.9, 10.7, 5.9 Hz, 1... | null | [('t', ['7.3Hz'], '3H', 0.68, 0.68), ('t', ['7.5Hz'], '3H', 0.94, 0.94), ('t', ['7.3Hz'], '3H', 0.96, 0.96), ('m', [], '3H', 1.24, 1.05), ('m', [], '3H', 1.45, 1.24), ('t', ['7.0Hz'], '3H', 1.36, 1.36), ('t', ['7.1Hz'], '3H', 1.45, 1.45), ('m', [], '2H', 1.57, 1.45), ('m', [], '2H', 1.69, 1.6), ('ddt', ['15.2Hz', '8.0H... | 44 | 24 | 44 |
10.1039_c000402b | CCOC(=O)c1c(O)c(/C(=C\CCC)c2ccc3ccccc3c2)c(CCCC)c(C(=O)OCC)c1CCCC | 7 | 7 | [0.40297928 0.08574219 0.59479519 0.22070314] | [0.1182957 0.24375002 0.88334828 0.45703129] | 13C NMR | not_known | CDCl3 | 13.7, 14.1, 14.2, 14.26, 14.31, 22.5, 23.4, 23.6, 32.1, 32.2, 32.6, 33.4, 34.3, 61.2, 62.1, 110.8, 124.5, 124.8, 125.6, 126.0, 126.3, 127.6, 128.0, 128.3, 129.0, 132.8, 133.3, 133.7, 134.7, 138.4, 141.4, 145.1, 159.9, 170.3, 171.6 | null | [(13.7, None, None), (14.1, None, None), (14.2, None, None), (14.26, None, None), (14.31, None, None), (22.5, None, None), (23.4, None, None), (23.6, None, None), (32.1, None, None), (32.2, None, None), (32.6, None, None), (33.4, None, None), (34.3, None, None), (61.2, None, None), (62.1, None, None), (110.8, None, Non... | 35 | 35 | 35 |
10.1039_c000402b | c1(-c2c(CCC)oc3c(C(OCC)=O)c(CCCC)c(C(OCC)=O)c(CCCC)c23)ccccc1 | 8 | 8 | [0.55610034 0.40859376 0.78163606 0.51796876] | [0.11774292 0.54218754 0.88279547 0.83125004] | 1H NMR | not_known | CDCl3 | 0.57 (t, J = 7.3 Hz, 3H), 0.73 (sext, J = 7.3 Hz, 2H), 0.89 (t, J = 7.4 Hz, 3H), 0.92 (t, J = 7.4 Hz, 3H), 1.09-1.23 (m, 2H), 1.35 (t, J = 7.1 Hz, 3H), 1.38 (sext, J = 7.4 Hz, 2H), 1.44 (t, J = 7.1 Hz, 3H), 1.53-1.67 (m, 2H), 1.67 (sext, J = 7.4 Hz, 2H), 2.28-2.42 (m, 2H), 2.55 (t, J = 7.4 Hz, 2H), 2.72-2.85 (m, 2H), 4... | null | [('t', ['7.3Hz'], '3H', 0.57, 0.57), ('hex', ['7.3Hz'], '2H', 0.73, 0.73), ('t', ['7.4Hz'], '3H', 0.89, 0.89), ('t', ['7.4Hz'], '3H', 0.92, 0.92), ('m', [], '2H', 1.23, 1.09), ('t', ['7.1Hz'], '3H', 1.35, 1.35), ('hex', ['7.4Hz'], '2H', 1.38, 1.38), ('t', ['7.1Hz'], '3H', 1.44, 1.44), ('m', [], '2H', 1.67, 1.53), ('hex... | 40 | 18 | 40 |
10.1039_c000402b | c1(-c2c(CCC)oc3c(C(OCC)=O)c(CCCC)c(C(OCC)=O)c(CCCC)c23)ccccc1 | 8 | 8 | [0.55610034 0.40859376 0.78163606 0.51796876] | [0.11774292 0.54218754 0.88279547 0.83125004] | 13C NMR | not_known | CDCl3 | 13.6, 13.9, 14.0, 14.3, 14.5, 21.7, 22.9, 23.3, 28.4, 30.4, 31.4, 34.0, 34.4, 61.2, 61.4, 114.9, 117.6, 125.9, 127.8, 128.2, 130.6, 130.9, 133.7, 134.5, 135.9, 151.9, 156.9, 166.5, 170.3 | null | [(13.6, None, None), (13.9, None, None), (14.0, None, None), (14.3, None, None), (14.5, None, None), (21.7, None, None), (22.9, None, None), (23.3, None, None), (28.4, None, None), (30.4, None, None), (31.4, None, None), (34.0, None, None), (34.4, None, None), (61.2, None, None), (61.4, None, None), (114.9, None, None)... | 31 | 29 | 29 |
10.1039_c000402b | CC(C)OC(/C(=C(/CCCC)C)C(c1c(CCCC)c(C(OC(C)C)=O)c(CCCC)c(C(OC(C)C)=O)c1O)=CCCC)=O | 11 | 11 | [0.36152051 0.48515628 0.63570121 0.59296879] | [0.11884849 0.61953126 0.88334828 0.79218754] | 1H NMR | not_known | CDCl3 | 0.87 (t, J = 7.2 Hz, 3H), 0.89 (t, J = 7.5 Hz, 3H), 0.91 (t, J = 7.5 Hz, 3H), 0.97 (t, J = 7.3 Hz, 3H), 1.08 (d, J = 6.3 Hz, 6H), 1.20-1.42 (m, 6H), 1.34 (d, J = 6.3 Hz, 6H), 1.36 (d, J = 6.3 Hz, 6H), 1.42-1.59 (m, 8H), 1.84 (s, 3H), 2.06 (br s, 2H), 2.23 (t, J = 7.8 Hz, 2H), 2.36 (br s, 1H), 2.57 (br s, 1H), 2.67 (br ... | null | [('t', ['7.2Hz'], '3H', 0.87, 0.87), ('t', ['7.5Hz'], '3H', 0.89, 0.89), ('t', ['7.5Hz'], '3H', 0.91, 0.91), ('t', ['7.3Hz'], '3H', 0.97, 0.97), ('d', ['6.3Hz'], '6H', 1.08, 1.08), ('m', [], '6H', 1.42, 1.2), ('d', ['6.3Hz'], '6H', 1.34, 1.34), ('d', ['6.3Hz'], '6H', 1.36, 1.36), ('m', [], '8H', 1.59, 1.42), ('s', [], ... | 60 | 24 | 60 |
10.1039_c000402b | CC(C)OC(/C(=C(/CCCC)C)C(c1c(CCCC)c(C(OC(C)C)=O)c(CCCC)c(C(OC(C)C)=O)c1O)=CCCC)=O | 11 | 11 | [0.36152051 0.48515628 0.63570121 0.59296879] | [0.11884849 0.61953126 0.88334828 0.79218754] | 13C NMR | not_known | CDCl3 | 14.1, 14.3, 20.9, 21.6, 21.88, 21.93, 22.5, 23.1, 23.5, 23.7, 30.8, 31.8, 32.3, 32.6, 34.1, 34.2, 36.2, 68.3, 68.7, 69.3, 114.5, 127.5, 128.27, 128.29, 130.1, 138.5, 139.0, 143.2, 144.8, 157.6, 168.8, 169.87, 169.94 | null | [(14.1, None, None), (14.3, None, None), (20.9, None, None), (21.6, None, None), (21.88, None, None), (21.93, None, None), (22.5, None, None), (23.1, None, None), (23.5, None, None), (23.7, None, None), (30.8, None, None), (31.8, None, None), (32.3, None, None), (32.6, None, None), (34.1, None, None), (34.2, None, None... | 38 | 35 | 33 |
10.1039_c000402b | C(=O)(OC)/C(/C(/C1C(CC)=C(C(=O)OC)C(CC)=C(C(=O)OC)C=1O)=C\C)=C(\CC)/C | 12 | 12 | [0.38971247 0.11171876 0.60861478 0.19492188] | [0.11884849 0.22460939 0.88279547 0.37656252] | 1H NMR | not_known | CDCl3 | 1.04 (t, J = 7.5 Hz, 3H), 1.06 (t, J = 7.5 Hz, 3H), 1.17 (t, J = 7.5 Hz, 3H), 1.56 (d, J = 6.9 Hz, 3H), 1.87 (s, 3H), 2.13 (dq, J = 13.2, 7.5 Hz, 1H), 2.17 (dq, J = 13.2, 7.5 Hz, 1H), 2.33 (dq, J = 13.6, 7.5 Hz, 1H), 2.53 (dq, J = 13.6, 7.5 Hz, 1H), 2.70 (dq, J = 13.8, 7.5 Hz, 1H), 2.73 (dq, J = 13.8, 7.5 Hz, 1H), 3.57... | null | [('t', ['7.5Hz'], '3H', 1.04, 1.04), ('t', ['7.5Hz'], '3H', 1.06, 1.06), ('t', ['7.5Hz'], '3H', 1.17, 1.17), ('d', ['6.9Hz'], '3H', 1.56, 1.56), ('s', [], '3H', 1.87, 1.87), ('dq', ['13.2Hz', '7.5Hz'], '1H', 2.13, 2.13), ('dq', ['13.2Hz', '7.5Hz'], '1H', 2.17, 2.17), ('dq', ['13.6Hz', '7.5Hz'], '1H', 2.33, 2.33), ('dq'... | 32 | 13 | 32 |
10.1039_c000402b | C(=O)(OC)/C(/C(/C1C(CC)=C(C(=O)OC)C(CC)=C(C(=O)OC)C=1O)=C\C)=C(\CC)/C | 12 | 12 | [0.38971247 0.11171876 0.60861478 0.19492188] | [0.11884849 0.22460939 0.88279547 0.37656252] | 13C NMR | not_known | CDCl3 | 12.9, 14.9, 15.5, 15.9, 19.2, 24.8, 26.3, 30.5, 51.7, 52.0, 52.4, 113.5, 124.1, 127.9, 130.7, 131.5, 134.0, 141.6, 144.0, 145.4, 157.2, 169.9, 170.7, 170.9 | null | [(12.9, None, None), (14.9, None, None), (15.5, None, None), (15.9, None, None), (19.2, None, None), (24.8, None, None), (26.3, None, None), (30.5, None, None), (51.7, None, None), (52.0, None, None), (52.4, None, None), (113.5, None, None), (124.1, None, None), (127.9, None, None), (130.7, None, None), (131.5, None, N... | 24 | 24 | 24 |
10.1039_c000402b | C(=O)(OC)/C(/C(/C1C(CC)=C(C(=O)OC)C(CC)=C(C(=O)OC)C=1O)=C\C)=C(\CC)/C | 12 | 12 | [0.39026525 0.40820316 0.60806203 0.4917969 ] | [0.11940127 0.52109377 0.88224267 0.63515626] | 1H NMR | not_known | CDCl3 | 1.07 (t, J = 7.5 Hz, 3H), 1.11 (t, J = 7.5 Hz, 3H), 1.16 (t, J = 7.5 Hz, 3H), 1.75 (d, J = 6.9 Hz, 3H), 1.87 (s, 3H), 2.29 (q, J = 7.5 Hz, 2H), 2.29-2.67 (m, 2H), 2.57-2.75 (m, 2H), 3.57 (s, 3H), 3.87 (s, 3H), 3.92 (s, 3H), 5.75 (q, J = 6.9 Hz, 1H), 9.47 (s, 1H) | null | [('t', ['7.5Hz'], '3H', 1.07, 1.07), ('t', ['7.5Hz'], '3H', 1.11, 1.11), ('t', ['7.5Hz'], '3H', 1.16, 1.16), ('d', ['6.9Hz'], '3H', 1.75, 1.75), ('s', [], '3H', 1.87, 1.87), ('q', ['7.5Hz'], '2H', 2.29, 2.29), ('m', [], '2H', 2.67, 2.29), ('m', [], '2H', 2.75, 2.57), ('s', [], '3H', 3.57, 3.57), ('s', [], '3H', 3.87, 3... | 32 | 13 | 32 |
10.1039_c000402b | C(=O)(OC)/C(/C(/C1C(CC)=C(C(=O)OC)C(CC)=C(C(=O)OC)C=1O)=C\C)=C(\CC)/C | 12 | 12 | [0.39026525 0.40820316 0.60806203 0.4917969 ] | [0.11940127 0.52109377 0.88224267 0.63515626] | 13C NMR | not_known | CDCl3 | 13.3, 15.8, 15.9, 16.0, 20.5, 24.6, 26.1, 29.6, 51.7, 52.0, 52.4, 114.4, 126.5, 127.5, 127.6, 131.1, 133.4, 140.8, 144.9, 148.7, 157.5, 169.4, 170.6, 170.8 | null | [(13.3, None, None), (15.8, None, None), (15.9, None, None), (16.0, None, None), (20.5, None, None), (24.6, None, None), (26.1, None, None), (29.6, None, None), (51.7, None, None), (52.0, None, None), (52.4, None, None), (114.4, None, None), (126.5, None, None), (127.5, None, None), (127.6, None, None), (131.1, None, N... | 24 | 24 | 24 |
10.1039_c000402b | COC(=O)C(/C(=C/Cc1ccccc1)c1c(O)c(C(=O)OC)c(CCc2ccccc2)c(C(=O)OC)c1CCc1ccccc1)=C(C)CCc1ccccc1 | 12 | 12 | [0.36870669 0.66484378 0.62906776 0.76953132] | [0.11884849 0.79765628 0.88279547 0.91171881] | 1H NMR | not_known | CDCl3 | 1.79 (s, 3H), 2.36 (ddd, J = 13.1, 10.6, 5.7 Hz, 1H), 2.45 (ddd, J = 13.1, 10.7, 5.8 Hz, 1H), 2.62-2.98 (m, 8H), 3.08 (ddd, J =13.5, 10.0, 6.2 Hz, 1H), 3.11 (ddd, J = 13.5, 10.2, 7.2 Hz, 1H), 3.20 (dd, J = 16.3, 7.6 Hz, 1H), 3.40 (dd, J = 16.3, 6.7 Hz, 1H), 3.57 (s, 3H), 3.91 (s, 3H), 4.00 (s, 3H), 6.10 (dd, J = 7.6, 6... | null | [('s', [], '3H', 1.79, 1.79), ('ddd', ['13.1Hz', '10.6Hz', '5.7Hz'], '1H', 2.36, 2.36), ('ddd', ['13.1Hz', '10.7Hz', '5.8Hz'], '1H', 2.45, 2.45), ('m', [], '8H', 2.98, 2.62), ('ddd', ['13.5Hz', '10.0Hz', '6.2Hz'], '1H', 3.08, 3.08), ('ddd', ['13.5Hz', '10.2Hz', '7.2Hz'], '1H', 3.11, 3.11), ('dd', ['16.3Hz', '7.6Hz'], '... | 48 | 25 | 48 |
10.1039_c000402b | COC(=O)C(/C(=C\Cc1ccccc1)c1c(O)c(C(=O)OC)c(CCc2ccccc2)c(C(=O)OC)c1CCc1ccccc1)=C(C)CCc1ccccc1 | 13 | 13 | [0.36870669 0.15117189 0.62851501 0.25585939] | [0.11884849 0.28320314 0.88611219 0.41640626] | 1H NMR | not_known | CDCl3 | 1.94 (s, 3H), 2.46-3.17 (m, 10H), 2.84 (t, J = 8.0 Hz, 2H), 3.38 (d, J = 7.1 Hz, 2H), 3.55 (s, 3H), 3.88 (s, 3H), 3.97 (s, 3H), 5.86 (t, J = 7.1 Hz, 1H), 6.77-6.83 (m, 2H), 7.10-7.34 (m, 18H), 10.69 (s, 1H) | null | [('s', [], '3H', 1.94, 1.94), ('m', [], '10H', 3.17, 2.46), ('t', ['8.0Hz'], '2H', 2.84, 2.84), ('d', ['7.1Hz'], '2H', 3.38, 3.38), ('s', [], '3H', 3.55, 3.55), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.97, 3.97), ('t', ['7.1Hz'], '1H', 5.86, 5.86), ('m', [], '2H', 6.83, 6.77), ('m', [], '18H', 7.34, 7.1), ('s', [... | 48 | 25 | 48 |
10.1039_c000402b | COC(=O)C(/C(=C\Cc1ccccc1)c1c(O)c(C(=O)OC)c(CCc2ccccc2)c(C(=O)OC)c1CCc1ccccc1)=C(C)CCc1ccccc1 | 13 | 13 | [0.36870669 0.15117189 0.62851501 0.25585939] | [0.11884849 0.28320314 0.88611219 0.41640626] | 13C NMR | not_known | CDCl3 | 21.4, 33.4, 34.9, 35.6, 36.4, 37.7, 37.9, 38.2, 51.5, 52.2, 52.5, 112.0, 125.8, 125.9, 126.1, 126.2, 127.6, 127.9, 128.06, 128.14, 128.28, 128.35, 128.39, 128.5, 128.7, 128.8, 130.5, 136.0, 139.3, 139.8, 141.6, 142.0, 143.5, 146.4, 160.0, 169.0, 170.6, 171.1 | null | [(21.4, None, None), (33.4, None, None), (34.9, None, None), (35.6, None, None), (36.4, None, None), (37.7, None, None), (37.9, None, None), (38.2, None, None), (51.5, None, None), (52.2, None, None), (52.5, None, None), (112.0, None, None), (125.8, None, None), (125.9, None, None), (126.1, None, None), (126.2, None, N... | 48 | 40 | 38 |
10.1039_c000402b | C=C(/C(/C(=O)OC)=C(\C)/C)C1C(C)=C(C(=O)OC)C(C)=C(C(=O)OC)C=1O | 15 | 15 | [0.39689864 0.45000003 0.60142858 0.52890627] | [0.11774292 0.56015627 0.88168986 0.65546879] | 1H NMR | not_known | CDCl3 | 1.94 (s, 3H), 1.95 (s, 3H), 2.24 (s, 3H), 2.38 (s, 3H), 3.58 (s, 3H), 3.89 (s, 3H), 3.93 (s, 3H), 5.30 (d, J = 1.8 Hz, 1H), 5.50 (d, J = 1.8 Hz, 1H), 10.91 (s, 1H) | null | [('s', [], '3H', 1.94, 1.94), ('s', [], '3H', 1.95, 1.95), ('s', [], '3H', 2.24, 2.24), ('s', [], '3H', 2.38, 2.38), ('s', [], '3H', 3.58, 3.58), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.93, 3.93), ('d', ['1.8Hz'], '1H', 5.3, 5.3), ('d', ['1.8Hz'], '1H', 5.5, 5.5), ('s', [], '1H', 10.91, 10.91)] | 24 | 8 | 24 |
10.1039_c000402b | C=C(/C(/C(=O)OC)=C(\C)/C)C1C(C)=C(C(=O)OC)C(C)=C(C(=O)OC)C=1O | 15 | 15 | [0.39689864 0.45000003 0.60142858 0.52890627] | [0.11774292 0.56015627 0.88168986 0.65546879] | 13C NMR | not_known | CDCl3 | 17.8, 20.1, 22.9, 23.6, 51.5, 52.3, 52.4, 111.5, 123.5, 127.8, 128.9, 130.3, 135.7, 139.2, 139.5, 143.0, 159.7, 169.3, 170.8, 171.6 | null | [(17.8, None, None), (20.1, None, None), (22.9, None, None), (23.6, None, None), (51.5, None, None), (52.3, None, None), (52.4, None, None), (111.5, None, None), (123.5, None, None), (127.8, None, None), (128.9, None, None), (130.3, None, None), (135.7, None, None), (139.2, None, None), (139.5, None, None), (143.0, Non... | 20 | 19 | 20 |
10.1039_c000402b | C=C(/C(/C(=O)OCC)=C(\C)/C)C1C(C)=C(C(=O)OCC)C(C)=C(C(=O)OCC)C=1O | 15 | 15 | [0.40408484 0.68750007 0.59368963 0.76640628] | [0.11884849 0.79765628 0.88279547 0.91171881] | 1H NMR | not_known | CDCl3 | 1.12 (t, J = 7.1 Hz, 3H), 1.37 (t, J = 7.1 Hz, 3H), 1.40 (t, J = 7.1 Hz, 3H), 1.96 (s, 6H), 2.25 (s, 3H), 2.42 (s, 3H), 4.05 (q, J = 7.1 Hz, 2H), 4.37 (q, J = 7.1 Hz, 2H), 4.41 (q, J = 7.1 Hz, 2H), 5.31 (s, 1H), 5.51 (s, 1H), 10.94 (s, 1H) | null | [('t', ['7.1Hz'], '3H', 1.12, 1.12), ('t', ['7.1Hz'], '3H', 1.37, 1.37), ('t', ['7.1Hz'], '3H', 1.4, 1.4), ('s', [], '6H', 1.96, 1.96), ('s', [], '3H', 2.25, 2.25), ('s', [], '3H', 2.42, 2.42), ('q', ['7.1Hz'], '2H', 4.05, 4.05), ('q', ['7.1Hz'], '2H', 4.37, 4.37), ('q', ['7.1Hz'], '2H', 4.41, 4.41), ('s', [], '1H', 5.... | 30 | 11 | 30 |
10.1039_c000402b | C=C(/C(/C(=O)OCC)=C(\C)/C)C1C(C)=C(C(=O)OCC)C(C)=C(C(=O)OCC)C=1O | 15 | 15 | [0.40408484 0.68750007 0.59368963 0.76640628] | [0.11884849 0.79765628 0.88279547 0.91171881] | 13C NMR | not_known | CDCl3 | 13.9, 14.20, 14.22, 17.9, 19.9, 22.9, 23.4, 60.5, 61.3, 61.8, 111.6, 123.4, 127.7, 129.0, 130.6, 135.4, 139.07, 139.13, 142.2, 159.5, 168.8, 170.2, 171.1 | null | [(13.9, None, None), (14.2, None, None), (14.22, None, None), (17.9, None, None), (19.9, None, None), (22.9, None, None), (23.4, None, None), (60.5, None, None), (61.3, None, None), (61.8, None, None), (111.6, None, None), (123.4, None, None), (127.7, None, None), (129.0, None, None), (130.6, None, None), (135.4, None,... | 23 | 22 | 23 |
10.1039_c000402b | CCCCC(=C(C(=O)OC)/C(=C\Cc1ccccc1)c1c(O)c(C(=O)OC)c(CCc2ccccc2)c(C(=O)OC)c1CCc1ccccc1)CCc1ccccc1 | 16 | 16 | [0.36925946 0.30898439 0.62906776 0.4136719 ] | [0.1182957 0.44179689 0.88224267 0.6355469 ] | 1H NMR | not_known | CDCl3 | 0.73 (t, J = 7.3 Hz, 3H), 0.91-1.05 (m, 2H), 1.05-1.16 (m, 1H), 1.30-1.42 (m, 1H), 1.92 (td, J = 12.5, 4.8 Hz, 1H), 2.31 (td, J = 12.5, 4.3 Hz, 1H), 2.35 (dt, J = 13.3, 6.0 Hz, 1H), 2.38 (dt, J = 13.3, 6.0 Hz, 1H), 2.59-2.78 (m, 4H), 2.78-2.97 (m, 4H), 3.05 (ddd, J = 13.3, 10.8, 5.9 Hz, 1H), 3.13 (ddd, J = 13.3, 10.3, ... | null | [('t', ['7.3Hz'], '3H', 0.73, 0.73), ('m', [], '2H', 1.05, 0.91), ('m', [], '1H', 1.16, 1.05), ('m', [], '1H', 1.42, 1.3), ('td', ['12.5Hz', '4.8Hz'], '1H', 1.92, 1.92), ('td', ['12.5Hz', '4.3Hz'], '1H', 2.31, 2.31), ('dt', ['13.3Hz', '6.0Hz'], '1H', 2.35, 2.35), ('dt', ['13.3Hz', '6.0Hz'], '1H', 2.38, 2.38), ('m', [],... | 54 | 28 | 54 |
10.1039_c000402b | CCCCC(=C(C(=O)OC)/C(=C\Cc1ccccc1)c1c(O)c(C(=O)OC)c(CCc2ccccc2)c(C(=O)OC)c1CCc1ccccc1)CCc1ccccc1 | 16 | 16 | [0.36925946 0.30898439 0.62906776 0.4136719 ] | [0.1182957 0.44179689 0.88224267 0.6355469 ] | 13C NMR | not_known | CDCl3 | 13.9, 23.3, 30.9, 32.6, 33.4, 35.1, 35.8, 36.46, 36.48, 36.6, 38.1, 51.8, 52.4, 52.8, 112.6, 125.2, 126.0, 126.1, 126.3, 128.2, 128.3, 128.4, 128.50, 128.52, 128.68, 128.72, 128.9, 129.9, 132.5, 137.0, 140.0, 140.2, 141.8, 142.0, 142.1, 144.3, 145.7, 159.1, 170.1, 170.5, 171.2 | null | [(13.9, None, None), (23.3, None, None), (30.9, None, None), (32.6, None, None), (33.4, None, None), (35.1, None, None), (35.8, None, None), (36.46, None, None), (36.48, None, None), (36.6, None, None), (38.1, None, None), (51.8, None, None), (52.4, None, None), (52.8, None, None), (112.6, None, None), (125.2, None, No... | 51 | 43 | 41 |
10.1039_c000402b | CCCC/C(=C(C(=O)OC)\C(c1c(CCc2ccccc2)c(C(=O)OC)c(CCc2ccccc2)c(C(=O)OC)c1O)=C/Cc1ccccc1)CCc1ccccc1 | 16 | 16 | [0.36815391 0.66484378 0.63017337 0.76953132] | [0.11940127 0.79765628 0.88334828 0.91171881] | 1H NMR | not_known | CDCl3 | 0.83 (t, J = 7.0 Hz, 3H), 1.10-1.45 (m, 4H), 1.97-2.44 (m, 2H), 2.44-3.25 (m, 12H), 3.44 (br d, J = 7.3 Hz, 2H), 3.59 (s, 3H), 3.88 (s, 3H), 3.98 (s, 3H), 5.91 (t, J = 7.3 Hz, 1H), 6.77 (d, J = 6.5 Hz, 2H), 7.08-7.34 (m, 18H), 10.84 (s, 1H) | null | [('t', ['7.0Hz'], '3H', 0.83, 0.83), ('m', [], '4H', 1.45, 1.1), ('m', [], '2H', 2.44, 1.97), ('m', [], '12H', 3.25, 2.44), ('brd', ['7.3Hz'], '2H', 3.44, 3.44), ('s', [], '3H', 3.59, 3.59), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.98, 3.98), ('t', ['7.3Hz'], '1H', 5.91, 5.91), ('d', ['6.5Hz'], '2H', 6.77, 6.77),... | 54 | 28 | 54 |
10.1039_c000402b | CCCC/C(=C(C(=O)OC)\C(c1c(CCc2ccccc2)c(C(=O)OC)c(CCc2ccccc2)c(C(=O)OC)c1O)=C/Cc1ccccc1)CCc1ccccc1 | 16 | 16 | [0.36815391 0.66484378 0.63017337 0.76953132] | [0.11940127 0.79765628 0.88334828 0.91171881] | 13C NMR | not_known | CDCl3 | 14.2, 23.5, 29.7, 33.2, 33.9, 35.0, 35.2, 35.7, 36.6, 38.1, 51.9, 52.4, 52.7, 112.6, 126.0, 126.1, 126.2, 126.4, 127.7, 128.2, 128.3, 128.46, 128.48, 128.53, 128.6, 128.7, 128.8, 128.9, 130.4, 136.8, 139.3, 139.9, 141.6, 141.8, 142.2, 143.1, 150.0, 159.7, 170.1, 170.7 | null | [(14.2, None, None), (23.5, None, None), (29.7, None, None), (33.2, None, None), (33.9, None, None), (35.0, None, None), (35.2, None, None), (35.7, None, None), (36.6, None, None), (38.1, None, None), (51.9, None, None), (52.4, None, None), (52.7, None, None), (112.6, None, None), (126.0, None, None), (126.1, None, Non... | 51 | 43 | 40 |
10.1039_c000402b | F[B-](F)(F)C(=C(C)C)C(OC)=O.[K+] | 17 | 17 | [0.59811191 0.46796879 0.69540185 0.51796876] | [0.1182957 0.54218754 0.88334828 0.71484382] | 1H NMR | not_known | CD3COCD3 | 1.57 (s, 3H), 1.76 (s, 3H), 3.58 (s, 3H) | chemical shifts referenced to residual acetone (2.05) | [('s', [], '3H', 1.57, 1.57), ('s', [], '3H', 1.76, 1.76), ('s', [], '3H', 3.58, 3.58)] | 9 | 2 | 9 |
10.1039_c000402b | F[B-](F)(F)C(=C(C)C)C(OC)=O.[K+] | 17 | 17 | [0.59811191 0.46796879 0.69540185 0.51796876] | [0.1182957 0.54218754 0.88334828 0.71484382] | 13C NMR | not_known | CD3COCD3 | 22.5, 23.6, 50.6, 138.8, 177.5 | chemical shifts referenced to residual acetone (29.84) | [(22.5, None, None), (23.6, None, None), (50.6, None, None), (138.8, None, None), (177.5, None, None)] | 6 | 5 | 5 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1C | 2 | 2 | [0.14981667 0.48320315 0.24481562 0.53710941] | [0.14691699 0.55703126 0.84836274 0.68203126] | 1H NMR | 600 MHz | CDCl3 | 7.65 (d, J = 8.3 Hz, 2H), 7.29 (d, J = 8.0 Hz, 2H), 7.16-7.11 (m, 3H), 6.97-6.94 (m, 1H), 5.65-5.58 (m, 1H), 5.00-4.93 (m, 2H), 4.21 (dd, J = 8.3, 4.2 Hz, 1H), 3.29 (ddd, J = 13.2, 8.5, 5.7 Hz, 1H), 3.22-3.14 (m, 1H), 3.02 (ddd, J = 12.7, 5.8, 4.3 Hz, 1H), 2.43 (s, 3H), 2.37-2.26 (m, 2H), 2.24 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.65, 7.65), ('d', ['8.0Hz'], '2H', 7.29, 7.29), ('m', [], '3H', 7.16, 7.11), ('m', [], '1H', 6.97, 6.94), ('m', [], '1H', 5.65, 5.58), ('m', [], '2H', 5.0, 4.93), ('dd', ['8.3Hz', '4.2Hz'], '1H', 4.21, 4.21), ('ddd', ['13.2Hz', '8.5Hz', '5.7Hz'], '1H', 3.29, 3.29), ('m', [], '1H', 3.22, 3.14), ... | 23 | 14 | 23 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1C | 2 | 2 | [0.14981667 0.48320315 0.24481562 0.53710941] | [0.14691699 0.55703126 0.84836274 0.68203126] | 13C NMR | 151 MHz | CDCl3 | 143.4, 139.1, 136.9, 136.8, 135.4, 130.9, 129.7, 127.1, 126.8, 126.6, 125.4, 117.1, 47.1, 39.9, 38.1, 21.6, 19.7 | null | [(143.4, None, None), (139.1, None, None), (136.9, None, None), (136.8, None, None), (135.4, None, None), (130.9, None, None), (129.7, None, None), (127.1, None, None), (126.8, None, None), (126.6, None, None), (125.4, None, None), (117.1, None, None), (47.1, None, None), (39.9, None, None), (38.1, None, None), (21.6, ... | 19 | 17 | 17 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1OC | 3 | 3 | [0.14940243 0.14746095 0.25434313 0.20644533] | [0.14691699 0.22324219 0.85057205 0.34941409] | 1H NMR | 600 MHz | CDCl3 | 7.61 (d, J = 8.2 Hz, 2H), 7.27-7.23 (m, 2H), 7.22-7.17 (m, 1H), 6.95-6.93 (m, 1H), 6.89-6.80 (m, 2H), 5.65-5.56 (m, 1H), 4.98-4.90 (m, 2H), 4.32 (t, J = 5.2 Hz, 1H), 3.74 (s, 3H), 3.28-3.20 (m, 2H), 3.12-3.07 (m, 1H), 2.42 (s, 3H), 2.36-2.34 (m, 2H) | null | [('d', ['8.2Hz'], '2H', 7.61, 7.61), ('m', [], '2H', 7.27, 7.23), ('m', [], '1H', 7.22, 7.17), ('m', [], '1H', 6.95, 6.93), ('m', [], '2H', 6.89, 6.8), ('m', [], '1H', 5.65, 5.56), ('m', [], '2H', 4.98, 4.9), ('t', ['5.2Hz'], '1H', 4.32, 4.32), ('s', [], '3H', 3.74, 3.74), ('m', [], '2H', 3.28, 3.2), ('m', [], '1H', 3.... | 23 | 14 | 23 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1OC | 3 | 3 | [0.14940243 0.14746095 0.25434313 0.20644533] | [0.14691699 0.22324219 0.85057205 0.34941409] | 13C NMR | 151 MHz | CDCl3 | 157.3, 143.1, 136.0, 129.6, 128.9, 128.1, 128.0, 127.1, 120.9, 116.7, 110.8, 55.3, 46.5, 38.3, 36.5, 21.5 | null | [(157.3, None, None), (143.1, None, None), (136.0, None, None), (129.6, None, None), (128.9, None, None), (128.1, None, None), (128.0, None, None), (127.1, None, None), (120.9, None, None), (116.7, None, None), (110.8, None, None), (55.3, None, None), (46.5, None, None), (38.3, None, None), (36.5, None, None), (21.5, N... | 19 | 17 | 16 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1F | 3 | 3 | [0.14940243 0.64101564 0.24495371 0.69414065] | [0.14691699 0.71406254 0.85057205 0.84062503] | 1H NMR | 600 MHz | CDCl3 | 7.65 (d, J = 8.2 Hz, 2H), 7.28 (d, J = 8.2 Hz, 2H), 7.22-7.18 (m, 1H), 7.06-7.04 (m, 2H), 7.00-6.97 (m, 1H), 5.63-5.56 (m, 1H), 5.01-4.93 (m, 2H), 4.40 (br, 1H), 3.30-3.24 (m, 1H), 3.17-3.08 (m, 2H), 2.44-2.39 (m, 4H), 2.37-2.31 (m, 1H) | null | [('d', ['8.2Hz'], '2H', 7.65, 7.65), ('d', ['8.2Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 7.22, 7.18), ('m', [], '2H', 7.06, 7.04), ('m', [], '1H', 7.0, 6.97), ('m', [], '1H', 5.63, 5.56), ('m', [], '2H', 5.01, 4.93), ('br', [], '1H', 4.4, 4.4), ('m', [], '1H', 3.3, 3.24), ('m', [], '2H', 3.17, 3.08), ('m', [], '4H', 2.... | 20 | 13 | 20 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1F | 3 | 3 | [0.14940243 0.64101564 0.24495371 0.69414065] | [0.14691699 0.71406254 0.85057205 0.84062503] | 13C NMR | 151 MHz | CDCl3 | 161.0 (d, J = 243.6 Hz), 143.4, 136.8, 135.2, 129.7, 129.0 (d, J = 4.6 Hz), 128.6 (d, J = 8.5 Hz), 127.0, 124.4 (d, J = 3.4 Hz), 117.2, 115.8, 115.7, 46.4, 39.0, 36.6, 21.5 | null | [(161.0, 'd', 243.6), (143.4, None, None), (136.8, None, None), (135.2, None, None), (129.7, None, None), (129.0, 'd', 4.6), (128.6, 'd', 8.5), (127.0, None, None), (124.4, 'd', 3.4), (117.2, None, None), (115.8, None, None), (115.7, None, None), (46.4, None, None), (39.0, None, None), (36.6, None, None), (21.5, None, ... | 18 | 16 | 16 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1F | 3 | 3 | [0.14940243 0.64101564 0.24495371 0.69414065] | [0.14691699 0.71406254 0.85057205 0.84062503] | 19F NMR | 565 MHz | CDCl3 | -105.34 | null | [(-105.34, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1Br | 4 | 4 | [0.14967859 0.36953126 0.25406699 0.42890626] | [0.1474693 0.44609378 0.85057205 0.57109378] | 1H NMR | 600 MHz | CDCl3 | 7.66 (d, J = 6.0 Hz, 2H), 7.54-7.53 (m, 1H), 7.27 (d, J = 8.0 Hz, 2H), 7.25-7.22 (m, 1H), 7.11-7.03 (m, 2H), 5.65-5.58 (m, 1H), 5.01-4.95 (m, 2H), 4.24 (t, J = 6.3 Hz, 1H), 3.44-3.39 (m, 1H), 3.30-3.22 (m, 1H), 3.20-3.11 (m, 1H), 2.43 (s, 3H), 2.41-2.32 (m, 2H) | null | [('d', ['6.0Hz'], '2H', 7.66, 7.66), ('m', [], '1H', 7.54, 7.53), ('d', ['8.0Hz'], '2H', 7.27, 7.27), ('m', [], '1H', 7.25, 7.22), ('m', [], '2H', 7.11, 7.03), ('m', [], '1H', 5.65, 5.58), ('m', [], '2H', 5.01, 4.95), ('t', ['6.3Hz'], '1H', 4.24, 4.24), ('m', [], '1H', 3.44, 3.39), ('m', [], '1H', 3.3, 3.22), ('m', [],... | 20 | 13 | 20 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1Br | 4 | 4 | [0.14967859 0.36953126 0.25406699 0.42890626] | [0.1474693 0.44609378 0.85057205 0.57109378] | 13C NMR | 151 MHz | CDCl3 | 143.4, 139.9, 136.7, 134.9, 133.3, 129.7, 128.5, 127.9, 127.1, 125.5, 117.5, 46.3, 43.0, 37.0, 21.6 | null | [(143.4, None, None), (139.9, None, None), (136.7, None, None), (134.9, None, None), (133.3, None, None), (129.7, None, None), (128.5, None, None), (127.9, None, None), (127.1, None, None), (125.5, None, None), (117.5, None, None), (46.3, None, None), (43.0, None, None), (37.0, None, None), (21.6, None, None)] | 18 | 16 | 15 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1cccc(C)c1 | 5 | 5 | [0.14940243 0.09394532 0.25903784 0.14863282] | [0.14691699 0.16787111 0.84836274 0.29375001] | 1H NMR | 600 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.29 (d, J = 8.1 Hz, 2H), 7.18-7.14 (m, 1H), 7.04-7.03 (m, 1H), 6.84-6.78 (m, 2H), 5.64-5.54 (m, 1H), 5.01-4.92 (m, 2H), 4.21 (br, 1H), 3.31 (ddd, J = 13.2, 8.5, 5.3 Hz, 1H), 2.99-2.91 (m, 1H), 2.75-2.66 (m, 1H), 2.44 (s, 3H), 2.35-2.27 (m, 5H) | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('d', ['8.1Hz'], '2H', 7.29, 7.29), ('m', [], '1H', 7.18, 7.14), ('m', [], '1H', 7.04, 7.03), ('m', [], '2H', 6.84, 6.78), ('m', [], '1H', 5.64, 5.54), ('m', [], '2H', 5.01, 4.92), ('br', [], '1H', 4.21, 4.21), ('ddd', ['13.2Hz', '8.5Hz', '5.3Hz'], '1H', 3.31, 3.31), ('m', [], '1H',... | 23 | 14 | 23 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1cccc(C)c1 | 5 | 5 | [0.14940243 0.09394532 0.25903784 0.14863282] | [0.14691699 0.16787111 0.84836274 0.29375001] | 13C NMR | 151 MHz | CDCl3 | 143.4, 140.9, 138.5, 136.9, 135.5, 129.7, 128.8, 128.5, 128.0, 127.1, 124.6, 117.0, 47.7, 45.1, 38.1, 21.6, 21.5 | null | [(143.4, None, None), (140.9, None, None), (138.5, None, None), (136.9, None, None), (135.5, None, None), (129.7, None, None), (128.8, None, None), (128.5, None, None), (128.0, None, None), (127.1, None, None), (124.6, None, None), (117.0, None, None), (47.7, None, None), (45.1, None, None), (38.1, None, None), (21.6, ... | 19 | 17 | 17 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1cccc(OC)c1 | 5 | 5 | [0.1502309 0.58515629 0.27919751 0.63984379] | [0.14691699 0.6589844 0.84946742 0.78476568] | 1H NMR | 600 MHz | CDCl3 | 7.64 (d, J = 8.3 Hz, 2H), 7.28 (d, J = 8.3 Hz, 2H), 7.22-7.19 (m, 1H), 6.80-6.75 (m, 1H), 6.64-6.61 (m, 1H), 6.56-6.54 (m, 1H), 5.67-5.55 (m, 1H), 5.00-4.94 (m, 2H), 4.16 (dd, J = 8.4, 4.0 Hz, 1H), 3.77 (s, 3H), 3.31 (ddd, J = 12.8, 8.5, 5.3 Hz, 1H), 2.97 (ddd, J = 13.1, 9.3, 4.2 Hz, 1H), 2.76-2.71 (m, 1H), 2.43 (s, 3H... | null | [('d', ['8.3Hz'], '2H', 7.64, 7.64), ('d', ['8.3Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 7.22, 7.19), ('m', [], '1H', 6.8, 6.75), ('m', [], '1H', 6.64, 6.61), ('m', [], '1H', 6.56, 6.54), ('m', [], '1H', 5.67, 5.55), ('m', [], '2H', 5.0, 4.94), ('dd', ['8.4Hz', '4.0Hz'], '1H', 4.16, 4.16), ('s', [], '3H', 3.77, 3.77), ... | 23 | 14 | 23 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1cccc(OC)c1 | 5 | 5 | [0.1502309 0.58515629 0.27919751 0.63984379] | [0.14691699 0.6589844 0.84946742 0.78476568] | 13C NMR | 151 MHz | CDCl3 | 159.9, 143.4, 142.6, 136.8, 135.4, 129.9, 129.7, 127.1, 119.9, 117.1, 113.7, 112.2, 55.2, 47.7, 45.3, 38.0, 21.6 | null | [(159.9, None, None), (143.4, None, None), (142.6, None, None), (136.8, None, None), (135.4, None, None), (129.9, None, None), (129.7, None, None), (127.1, None, None), (119.9, None, None), (117.1, None, None), (113.7, None, None), (112.2, None, None), (55.2, None, None), (47.7, None, None), (45.3, None, None), (38.0, ... | 19 | 17 | 17 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1cccc(Cl)c1 | 6 | 6 | [0.1502309 0.3074219 0.26815112 0.36132816] | [0.14691699 0.38125001 0.84946742 0.50625001] | 1H NMR | 600 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.29 (d, J = 8.2 Hz, 2H), 7.23-7.19 (m, 2H), 6.96-6.93 (m, 2H), 5.65-5.52 (m, 1H), 5.01-4.93 (m, 2H), 4.25 (dd, J = 7.8, 4.8 Hz, 1H), 3.31 (ddd, J = 13.2, 8.1, 5.5 Hz, 1H), 2.98 (ddd, J = 13.5, 9.1, 4.7 Hz, 1H), 2.79-2.73 (m, 1H), 2.44 (s, 3H), 2.37-2.24 (m, 2H) | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('d', ['8.2Hz'], '2H', 7.29, 7.29), ('m', [], '2H', 7.23, 7.19), ('m', [], '2H', 6.96, 6.93), ('m', [], '1H', 5.65, 5.52), ('m', [], '2H', 5.01, 4.93), ('dd', ['7.8Hz', '4.8Hz'], '1H', 4.25, 4.25), ('ddd', ['13.2Hz', '8.1Hz', '5.5Hz'], '1H', 3.31, 3.31), ('ddd', ['13.5Hz', '9.1Hz', ... | 20 | 13 | 20 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1cccc(Cl)c1 | 6 | 6 | [0.1502309 0.3074219 0.26815112 0.36132816] | [0.14691699 0.38125001 0.84946742 0.50625001] | 13C NMR | 151 MHz | CDCl3 | 143.6, 143.2, 136.8, 134.9, 134.7, 130.1, 129.8, 127.8, 127.4, 127.1, 126.1, 117.5, 47.6, 45.2, 37.9, 21.6 | null | [(143.6, None, None), (143.2, None, None), (136.8, None, None), (134.9, None, None), (134.7, None, None), (130.1, None, None), (129.8, None, None), (127.8, None, None), (127.4, None, None), (127.1, None, None), (126.1, None, None), (117.5, None, None), (47.6, None, None), (45.2, None, None), (37.9, None, None), (21.6, ... | 18 | 16 | 16 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)(C)C)cc1 | 6 | 6 | [0.14912627 0.79296882 0.27256968 0.85859379] | [0.14967859 0.87265631 0.7981017 0.88671882] | 1H NMR | 600 MHz | CDCl3 | 7.65 (d, J = 8.3 Hz, 2H), 7.30-7.27 (m, 4H), 6.95 (d, J = 8.3 Hz, 2H), 5.65-5.57(m, 1H), 5.00-4.94 (m, 2H), 4.19 (dd, J = 8.5, 3.9 Hz, 1H), 3.30 (ddd, J = 13.1, 8.6, 5.3 Hz, 1H), 2.97 (ddd, J = 13.0, 9.2, 4.1 Hz, 1H), 2.75-2.69 (m, 1H), 2.44 (s, 3H), 2.32-2.30 (m, 2H), 1.31 (s, 9H) | null | [('d', ['8.3Hz'], '2H', 7.65, 7.65), ('m', [], '4H', 7.3, 7.27), ('d', ['8.3Hz'], '2H', 6.95, 6.95), ('m', [], '1H', 5.65, 5.57), ('m', [], '2H', 5.0, 4.94), ('dd', ['8.5Hz', '3.9Hz'], '1H', 4.19, 4.19), ('ddd', ['13.1Hz', '8.6Hz', '5.3Hz'], '1H', 3.3, 3.3), ('ddd', ['13.0Hz', '9.2Hz', '4.1Hz'], '1H', 2.97, 2.97), ('m'... | 29 | 12 | 29 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)(C)C)cc1 | 6 | 6 | [0.14912627 0.79296882 0.27256968 0.85859379] | [0.14967859 0.87265631 0.7981017 0.88671882] | 13C NMR | 151 MHz | CDCl3 | 150.1, 143.4, 137.7, 136.9, 135.6, 129.7, 127.3, 127.1, 125.8, 117.0, 47.7, 44.6, 38.1, 34.5, 31.4, 21.6 | null | [(150.1, None, None), (143.4, None, None), (137.7, None, None), (136.9, None, None), (135.6, None, None), (129.7, None, None), (127.3, None, None), (127.1, None, None), (125.8, None, None), (117.0, None, None), (47.7, None, None), (44.6, None, None), (38.1, None, None), (34.5, None, None), (31.4, None, None), (21.6, No... | 22 | 16 | 16 |
10.1021_acs.orglett.3c02399 | S(=O)(=O)(NCC(CC=C)c1ccc(C(C)C)cc1)c1ccc(C)cc1 | 7 | 7 | [0.14857395 0.47890626 0.27256968 0.54453127] | [0.14691699 0.55703126 0.84725811 0.68203126] | 1H NMR | 600 MHz | CDCl3 | 7.65 (d, J = 8.3 Hz, 2H), 7.28 (d, J = 8.4 Hz, 2H), 7.13 (d, J = 8.4 Hz, 2H), 6.94 (d, J = 8.1 Hz, 2H), 5.60-5.52 (m, 1H), 5.02-4.93 (m, 2H), 4.24 (dd, J = 8.4, 4.0 Hz, 1H), 3.29 (ddd, J = 12.8, 8.3, 5.3 Hz, 1H), 3.03-2.94 (ddd, J = 13.1, 9.2, 4.2 Hz, 1H), 2.91-2.83 (m, 1H), 2.76-2.65 (m, 1H), 2.43 (s, 3H), 2.32-2.30 (... | null | [('d', ['8.3Hz'], '2H', 7.65, 7.65), ('d', ['8.4Hz'], '2H', 7.28, 7.28), ('d', ['8.4Hz'], '2H', 7.13, 7.13), ('d', ['8.1Hz'], '2H', 6.94, 6.94), ('m', [], '1H', 5.6, 5.52), ('m', [], '2H', 5.02, 4.93), ('dd', ['8.4Hz', '4.0Hz'], '1H', 4.24, 4.24), ('ddd', ['12.8Hz', '8.3Hz', '5.3Hz'], '1H', 3.29, 3.29), ('ddd', ['13.1H... | 27 | 13 | 27 |
10.1021_acs.orglett.3c02399 | S(=O)(=O)(NCC(CC=C)c1ccc(C(C)C)cc1)c1ccc(C)cc1 | 7 | 7 | [0.14857395 0.47890626 0.27256968 0.54453127] | [0.14691699 0.55703126 0.84725811 0.68203126] | 13C NMR | 151 MHz | CDCl3 | 147.7, 143.4, 138.1, 136.9, 135.6, 129.7, 127.5, 127.1, 126.9, 116.9, 47.7, 44.7, 38.1, 33.7, 24.0, 21.5 | null | [(147.7, None, None), (143.4, None, None), (138.1, None, None), (136.9, None, None), (135.6, None, None), (129.7, None, None), (127.5, None, None), (127.1, None, None), (126.9, None, None), (116.9, None, None), (47.7, None, None), (44.7, None, None), (38.1, None, None), (33.7, None, None), (24.0, None, None), (21.5, No... | 21 | 16 | 16 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 | 8 | 8 | [0.14912627 0.17773439 0.25848553 0.23164063] | [0.14691699 0.25097658 0.84836274 0.37675784] | 1H NMR | 600 MHz | CDCl3 | 7.64 (d, J = 8.3 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 7.08 (d, J = 7.8 Hz, 2H), 6.91 (d, J = 8.0 Hz, 2H), 5.63-5.55 (m, 1H), 4.99-4.93 (m, 2H), 4.16 (dd, J = 8.4, 3.9 Hz, 1H), 3.29 (ddd, J = 12.6, 8.5, 5.4 Hz, 1H), 2.96 (ddd, J = 13.1, 9.2, 4.1 Hz, 1H), 2.75-2.69 (m, 1H), 2.44 (s, 3H), 2.33 (s, 3H), 2.32-2.27 (m, 2H) | null | [('d', ['8.3Hz'], '2H', 7.64, 7.64), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('d', ['7.8Hz'], '2H', 7.08, 7.08), ('d', ['8.0Hz'], '2H', 6.91, 6.91), ('m', [], '1H', 5.63, 5.55), ('m', [], '2H', 4.99, 4.93), ('dd', ['8.4Hz', '3.9Hz'], '1H', 4.16, 4.16), ('ddd', ['12.6Hz', '8.5Hz', '5.4Hz'], '1H', 3.29, 3.29), ('ddd', ['13.1... | 23 | 12 | 23 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 | 8 | 8 | [0.14912627 0.17773439 0.25848553 0.23164063] | [0.14691699 0.25097658 0.84836274 0.37675784] | 13C NMR | 151 MHz | CDCl3 | 143.4, 137.8, 136.9, 136.8, 135.5, 129.7, 129.6, 127.6, 127.1, 117.0, 47.8, 44.8, 38.1, 21.6, 21.0 | null | [(143.4, None, None), (137.8, None, None), (136.9, None, None), (136.8, None, None), (135.5, None, None), (129.7, None, None), (129.6, None, None), (127.6, None, None), (127.1, None, None), (117.0, None, None), (47.8, None, None), (44.8, None, None), (38.1, None, None), (21.6, None, None), (21.0, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 | 8 | 8 | [0.14967859 0.65976568 0.26124712 0.71601567] | [0.1474693 0.73359379 0.84781045 0.86015628] | 1H NMR | 600 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.29 (d, J = 8.1 Hz, 2H), 7.02-6.93 (m, 4H), 5.62-5.51 (m, 1H), 5.01-4.89 (m, 2H), 4.23 (dd, J = 7.8, 4.7 Hz, 1H), 3.29 (ddd, J = 13.0, 8.1, 5.5 Hz, 1H), 2.98 (ddd, J = 13.1, 9.1, 4.7 Hz, 1H), 2.83-2.73 (m, 1H), 2.43 (s, 3H), 2.39-2.31 (m, 1H), 2.30-2.23 (m, 1H) | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('d', ['8.1Hz'], '2H', 7.29, 7.29), ('m', [], '4H', 7.02, 6.93), ('m', [], '1H', 5.62, 5.51), ('m', [], '2H', 5.01, 4.89), ('dd', ['7.8Hz', '4.7Hz'], '1H', 4.23, 4.23), ('ddd', ['13.0Hz', '8.1Hz', '5.5Hz'], '1H', 3.29, 3.29), ('ddd', ['13.1Hz', '9.1Hz', '4.7Hz'], '1H', 2.98, 2.98), ... | 20 | 11 | 20 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 | 8 | 8 | [0.14967859 0.65976568 0.26124712 0.71601567] | [0.1474693 0.73359379 0.84781045 0.86015628] | 13C NMR | 151 MHz | CDCl3 | 161.8 (d, J = 244.6 Hz), 143.5, 136.8, 136.6 (d, J = 3.1 Hz), 135.1, 129.7, 129.2 (d, J = 7.7 Hz), 127.1, 117.3, 115.7 (d, J = 20.9 Hz), 47.8, 44.7, 38.1, 21.6 | null | [(161.8, 'd', 244.6), (143.5, None, None), (136.8, None, None), (136.6, 'd', 3.1), (135.1, None, None), (129.7, None, None), (129.2, 'd', 7.7), (127.1, None, None), (117.3, None, None), (115.7, 'd', 20.9), (47.8, None, None), (44.7, None, None), (38.1, None, None), (21.6, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 | 8 | 8 | [0.14967859 0.65976568 0.26124712 0.71601567] | [0.1474693 0.73359379 0.84781045 0.86015628] | 19F NMR | 565 MHz | CDCl3 | -115.4 | null | [(-115.4, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 | 9 | 9 | [0.15078323 0.42265628 0.26842729 0.48046879] | [0.1474693 0.49765627 0.84946742 0.62343751] | 1H NMR | 600 MHz | CDCl3 | 7.62 (d, J = 8.2 Hz, 2H), 7.28 (d, J = 8.1 Hz, 2H), 7.24 (d, J = 8.4 Hz, 2H), 7.11 (d, J = 8.4 Hz, 2H), 5.50-5.41 (m, 1H), 5.02-4.96 (m, 2H), 4.05 (dd, J = 7.6, 5.1 Hz, 1H), 3.31-3.24 (m, 1H), 3.01-2.94 (m, 1H), 2.81-2.74 (m, 1H), 2.44 (s, 3H), 2.42 (m, 1H), 2.27 (m, 1H) | null | [('d', ['8.2Hz'], '2H', 7.62, 7.62), ('d', ['8.1Hz'], '2H', 7.28, 7.28), ('d', ['8.4Hz'], '2H', 7.24, 7.24), ('d', ['8.4Hz'], '2H', 7.11, 7.11), ('m', [], '1H', 5.5, 5.41), ('m', [], '2H', 5.02, 4.96), ('dd', ['7.6Hz', '5.1Hz'], '1H', 4.05, 4.05), ('m', [], '1H', 3.31, 3.24), ('m', [], '1H', 3.01, 2.94), ('m', [], '1H'... | 20 | 11 | 20 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 | 9 | 9 | [0.15078323 0.42265628 0.26842729 0.48046879] | [0.1474693 0.49765627 0.84946742 0.62343751] | 13C NMR | 151 MHz | CDCl3 | 143.5, 139.5, 136.8, 135.0, 132.9, 129.7, 129.1, 129.0, 127.0, 117.4, 47.7, 44.9, 37.9, 21.6 | null | [(143.5, None, None), (139.5, None, None), (136.8, None, None), (135.0, None, None), (132.9, None, None), (129.7, None, None), (129.1, None, None), (129.0, None, None), (127.0, None, None), (117.4, None, None), (47.7, None, None), (44.9, None, None), (37.9, None, None), (21.6, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1 | 10 | 10 | [0.15105939 0.09340821 0.26815112 0.15078126] | [0.1474693 0.16787111 0.85278131 0.43281251] | 1H NMR | 600 MHz | CDCl3 | 7.54 (d, J = 8.2 Hz, 2H), 7.27 (d, J = 8.3 Hz, 2H), 7.19 (d, J = 8.2 Hz, 2H), 6.83 (d, J = 8.3 Hz, 2H), 5.50-5.43 (m, 1H), 4.88-4.85 (m, 2H), 4.59-4.57 (m, 1H), 3.19-3.14 (m, 1H), 2.92-2.90 (m, 1H), 2.73-2.65 (m, 1H), 2.36 (s, 3H), 2.30-2.25 (m, 1H), 2.20-2.15(m, 1H) | null | [('d', ['8.2Hz'], '2H', 7.54, 7.54), ('d', ['8.3Hz'], '2H', 7.27, 7.27), ('d', ['8.2Hz'], '2H', 7.19, 7.19), ('d', ['8.3Hz'], '2H', 6.83, 6.83), ('m', [], '1H', 5.5, 5.43), ('m', [], '2H', 4.88, 4.85), ('m', [], '1H', 4.59, 4.57), ('m', [], '1H', 3.19, 3.14), ('m', [], '1H', 2.92, 2.9), ('m', [], '1H', 2.73, 2.65), ('s... | 20 | 11 | 20 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1 | 10 | 10 | [0.15105939 0.09340821 0.26815112 0.15078126] | [0.1474693 0.16787111 0.85278131 0.43281251] | 13C NMR | 151 MHz | CDCl3 | 143.5, 140.2, 136.7, 135.0, 131.8, 129.7, 129.5, 127.0, 120.9, 117.4, 47.7, 44.9, 37.8, 21.6 | null | [(143.5, None, None), (140.2, None, None), (136.7, None, None), (135.0, None, None), (131.8, None, None), (129.7, None, None), (129.5, None, None), (127.0, None, None), (120.9, None, None), (117.4, None, None), (47.7, None, None), (44.9, None, None), (37.8, None, None), (21.6, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.3c02399 | C(F)(F)(F)c1ccc(C(CC=C)CNS(=O)(=O)c2ccc(C)cc2)cc1 | 10 | 10 | [0.15078323 0.75000007 0.27477897 0.80937503] | [0.1474693 0.82656251 0.84891508 0.89531253] | 1H NMR | 600 MHz | CDCl3 | 7.62 (d, J = 8.3 Hz, 2H), 7.50 (d, J = 8.1 Hz, 2H), 7.27 (d, J = 8.3 Hz, 2H), 7.15 (d, J = 8.1 Hz, 2H), 5.60-5.52 (m, 1H), 4.99-4.94 (m, 2H), 4.50 (dd, J = 7.1, 5.7 Hz, 1H), 3.29 (ddd, J = 13.0, 7.5, 5.6 Hz, 1H), 3.04 (ddd, J = 13.1, 8.9, 5.4 Hz, 1H), 2.90-2.84 (m, 1H), 2.43 (s, 3H), 2.41-2.36 (m, 1H), 2.34-2.27 (m, 1H... | null | [('d', ['8.3Hz'], '2H', 7.62, 7.62), ('d', ['8.1Hz'], '2H', 7.5, 7.5), ('d', ['8.3Hz'], '2H', 7.27, 7.27), ('d', ['8.1Hz'], '2H', 7.15, 7.15), ('m', [], '1H', 5.6, 5.52), ('m', [], '2H', 4.99, 4.94), ('dd', ['7.1Hz', '5.7Hz'], '1H', 4.5, 4.5), ('ddd', ['13.0Hz', '7.5Hz', '5.6Hz'], '1H', 3.29, 3.29), ('ddd', ['13.1Hz', ... | 20 | 11 | 20 |
10.1021_acs.orglett.3c02399 | C(F)(F)(F)c1ccc(C(CC=C)CNS(=O)(=O)c2ccc(C)cc2)cc1 | 10 | 10 | [0.15078323 0.75000007 0.27477897 0.80937503] | [0.1474693 0.82656251 0.84891508 0.89531253] | 13C NMR | 151 MHz | CDCl3 | 145.3, 143.6, 136.7, 134.7, 129.7, 129.3 (q, J = 32.5 Hz), 128.2, 127.0, 125.6 (q, J = 3.4 Hz), 124.1 (q, J = 272 Hz), 117.6, 47.6, 45.3, 37.7, 21.5 | null | [(145.3, None, None), (143.6, None, None), (136.7, None, None), (134.7, None, None), (129.7, None, None), (129.3, 'q', 32.5), (128.2, None, None), (127.0, None, None), (125.6, 'q', 3.4), (124.1, 'q', 272.0), (117.6, None, None), (47.6, None, None), (45.3, None, None), (37.7, None, None), (21.5, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.3c02399 | C(F)(F)(F)c1ccc(C(CC=C)CNS(=O)(=O)c2ccc(C)cc2)cc1 | 10 | 10 | [0.15078323 0.75000007 0.27477897 0.80937503] | [0.1474693 0.82656251 0.84891508 0.89531253] | 19F NMR | 565 MHz | CDCl3 | -62.5 | null | [(-62.5, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(=O)OC)cc1 | 11 | 11 | [0.14995474 0.50351565 0.27671208 0.57460939] | [0.1474693 0.58476565 0.85664758 0.71054693] | 1H NMR | 600 MHz | CDCl3 | 7.92 (d, J = 8.2 Hz, 2H), 7.63 (d, J = 8.2 Hz, 2H), 7.27 (d, J = 8.1 Hz, 2H), 7.10 (d, J = 8.2 Hz, 2H), 5.59-5.52 (m, 1H), 5.02-4.92 (m, 2H), 4.43 (dd, J = 7.5, 5.2 Hz, 1H), 3.91 (s, 3H), 3.30 (ddd, J = 13.2, 7.7, 5.6 Hz, 1H), 3.05 (ddd, J = 14.4, 9.7, 5.3 Hz, 1H), 2.90-2.83 (m, 1H), 2.43 (s, 3H), 2.42-2.36 (m, 1H), 2.... | null | [('d', ['8.2Hz'], '2H', 7.92, 7.92), ('d', ['8.2Hz'], '2H', 7.63, 7.63), ('d', ['8.1Hz'], '2H', 7.27, 7.27), ('d', ['8.2Hz'], '2H', 7.1, 7.1), ('m', [], '1H', 5.59, 5.52), ('m', [], '2H', 5.02, 4.92), ('dd', ['7.5Hz', '5.2Hz'], '1H', 4.43, 4.43), ('s', [], '3H', 3.91, 3.91), ('ddd', ['13.2Hz', '7.7Hz', '5.6Hz'], '1H', ... | 23 | 12 | 23 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(=O)OC)cc1 | 11 | 11 | [0.14995474 0.50351565 0.27671208 0.57460939] | [0.1474693 0.58476565 0.85664758 0.71054693] | 13C NMR | 151 MHz | CDCl3 | 166.8, 146.5, 143.5, 136.8, 134.9, 130.1, 129.7, 129.0, 127.8, 127.0, 117.5, 52.2, 47.6, 45.5, 37.8, 21.5 | null | [(166.8, None, None), (146.5, None, None), (143.5, None, None), (136.8, None, None), (134.9, None, None), (130.1, None, None), (129.7, None, None), (129.0, None, None), (127.8, None, None), (127.0, None, None), (117.5, None, None), (52.2, None, None), (47.6, None, None), (45.5, None, None), (37.8, None, None), (21.5, N... | 20 | 16 | 16 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1 | 12 | 12 | [0.14912627 0.20546876 0.27256968 0.26015626] | [0.1474693 0.27890627 0.85001971 0.40507815] | 1H NMR | 600 MHz | CDCl3 | 7.80-7.71 (m, 3H), 7.59 (d, J = 8.2 Hz, 2H), 7.48-7.44 (m, 3H), 7.20 (d, J = 8.1 Hz, 2H), 7.15 (dd, J = 8.4, 1.7 Hz, 1H), 5.64-5.59 (m, 1H), 5.00-4.93 (m, 2H), 4.30 (dd, J = 7.9, 4.4 Hz, 1H), 3.39 (ddd, J = 13.1, 8.1, 5.3 Hz, 1H), 3.09 (ddd, J = 13.4, 9.2, 4.5 Hz, 1H), 2.96-2.91 (m, 1H), 2.46-2.39 (m, 5H) | null | [('m', [], '3H', 7.8, 7.71), ('d', ['8.2Hz'], '2H', 7.59, 7.59), ('m', [], '3H', 7.48, 7.44), ('d', ['8.1Hz'], '2H', 7.2, 7.2), ('dd', ['8.4Hz', '1.7Hz'], '1H', 7.15, 7.15), ('m', [], '1H', 5.64, 5.59), ('m', [], '2H', 5.0, 4.93), ('dd', ['7.9Hz', '4.4Hz'], '1H', 4.3, 4.3), ('ddd', ['13.1Hz', '8.1Hz', '5.3Hz'], '1H', 3... | 23 | 16 | 23 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1 | 12 | 12 | [0.14912627 0.20546876 0.27256968 0.26015626] | [0.1474693 0.27890627 0.85001971 0.40507815] | 13C NMR | 151 MHz | CDCl3 | 143.4, 138.3, 136.8, 135.4, 133.4, 132.6, 129.7, 128.7, 127.8, 127.7, 127.1, 126.8, 126.3, 125.9, 125.3, 117.2, 47.7, 45.5, 38.0, 21.6 | null | [(143.4, None, None), (138.3, None, None), (136.8, None, None), (135.4, None, None), (133.4, None, None), (132.6, None, None), (129.7, None, None), (128.7, None, None), (127.8, None, None), (127.7, None, None), (127.1, None, None), (126.8, None, None), (126.3, None, None), (125.9, None, None), (125.3, None, None), (117... | 22 | 20 | 20 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1c(Cl)cccc1Cl | 12 | 12 | [0.14940243 0.68671879 0.24495371 0.74453126] | [0.14802163 0.76015626 0.84725811 0.88671882] | 1H NMR | 600 MHz | CDCl3 | 7.65 (d, J = 8.3 Hz, 2H), 7.29-7.22 (m, 3H), 7.17-7.14 (m, 1H), 7.09-7.04 (m, 1H), 5.62-5.53 (m, 1H), 5.00-4.87 (m, 2H), 4.43 (t, J = 6.4 Hz, 1H), 3.94-3.86 (m, 1H), 3.59 (ddd, J = 13.0, 9.3, 5.8 Hz, 1H), 3.44-3.38 (m, 1H), 2.69-2.62 (m, 1H), 2.54-2.48 (m, 1H), 2.42 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.65, 7.65), ('m', [], '3H', 7.29, 7.22), ('m', [], '1H', 7.17, 7.14), ('m', [], '1H', 7.09, 7.04), ('m', [], '1H', 5.62, 5.53), ('m', [], '2H', 5.0, 4.87), ('t', ['6.4Hz'], '1H', 4.43, 4.43), ('m', [], '1H', 3.94, 3.86), ('ddd', ['13.0Hz', '9.3Hz', '5.8Hz'], '1H', 3.59, 3.59), ('m', [], '1H', 3... | 19 | 11 | 19 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1c(Cl)cccc1Cl | 12 | 12 | [0.14940243 0.68671879 0.24495371 0.74453126] | [0.14802163 0.76015626 0.84725811 0.88671882] | 13C NMR | 151 MHz | CDCl3 | 143.3, 137.3, 136.8, 135.4, 135.2, 134.6, 130.1, 129.6, 128.7, 128.6, 127.0, 117.0, 44.5, 42.4, 34.5, 21.5 | null | [(143.3, None, None), (137.3, None, None), (136.8, None, None), (135.4, None, None), (135.2, None, None), (134.6, None, None), (130.1, None, None), (129.6, None, None), (128.7, None, None), (128.6, None, None), (127.0, None, None), (117.0, None, None), (44.5, None, None), (42.4, None, None), (34.5, None, None), (21.5, ... | 18 | 14 | 16 |
10.1021_acs.orglett.3c02399 | C=CCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 13 | 13 | [0.14498388 0.36914066 0.23943051 0.42226564] | [0.14691699 0.43437503 0.85057205 0.55937503] | 1H NMR | 600 MHz | CDCl3 | 7.63 (d, J = 8.2 Hz, 2H), 7.32-7.27 (m, 4H), 7.24-7.16 (m, 3H), 5.54-5.44 (m, 1H), 5.02-4.94 (m, 2H), 4.00 (dd, J = 7.6, 5.3 Hz, 1H), 3.14-3.09 (m, 1H), 3.06-3.01 (m, 1H), 2.49-2.42 (m, 4H), 2.32-2.26 (m, 1H), 1.31 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.63, 7.63), ('m', [], '4H', 7.32, 7.27), ('m', [], '3H', 7.24, 7.16), ('m', [], '1H', 5.54, 5.44), ('m', [], '2H', 5.02, 4.94), ('dd', ['7.6Hz', '5.3Hz'], '1H', 4.0, 4.0), ('m', [], '1H', 3.14, 3.09), ('m', [], '1H', 3.06, 3.01), ('m', [], '4H', 2.49, 2.42), ('m', [], '1H', 2.32, 2.26), ('s', [... | 23 | 12 | 23 |
10.1021_acs.orglett.3c02399 | C=CCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 13 | 13 | [0.14498388 0.36914066 0.23943051 0.42226564] | [0.14691699 0.43437503 0.85057205 0.55937503] | 13C NMR | 151 MHz | CDCl3 | 143.6, 143.4, 136.7, 133.6, 129.7, 128.8, 127.1, 126.7, 126.3, 118.3, 53.2, 44.5, 41.3, 22.5, 21.6 | null | [(143.6, None, None), (143.4, None, None), (136.7, None, None), (133.6, None, None), (129.7, None, None), (128.8, None, None), (127.1, None, None), (126.7, None, None), (126.3, None, None), (118.3, None, None), (53.2, None, None), (44.5, None, None), (41.3, None, None), (22.5, None, None), (21.6, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.3c02399 | C=CCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 | 13 | 14 | [0.1502309 0.84296879 0.26345641 0.89765629] | [0.14802163 0.09414063 0.84725811 0.21953126] | 1H NMR | 600 MHz | CDCl3 | 7.62 (d, J = 8.2 Hz, 2H), 7.28 (d, J = 8.1 Hz, 2H), 7.24 (d, J = 8.6 Hz, 2H), 7.11 (d, J = 8.6 Hz, 2H), 5.50-5.41 (m, 1H), 5.02-4.96 (m, 2H), 4.05 (br, 1H), 3.12-3.07 (m, 1H), 3.05-3.01 (m, 1H), 2.46-2.41 (m, 4H), 2.31-2.23 (m, 1H), 1.29 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.62, 7.62), ('d', ['8.1Hz'], '2H', 7.28, 7.28), ('d', ['8.6Hz'], '2H', 7.24, 7.24), ('d', ['8.6Hz'], '2H', 7.11, 7.11), ('m', [], '1H', 5.5, 5.41), ('m', [], '2H', 5.02, 4.96), ('br', [], '1H', 4.05, 4.05), ('m', [], '1H', 3.12, 3.07), ('m', [], '1H', 3.05, 3.01), ('m', [], '4H', 2.46, 2.41), (... | 22 | 11 | 22 |
10.1021_acs.orglett.3c02399 | C=CCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 | 13 | 14 | [0.1502309 0.84296879 0.26345641 0.89765629] | [0.14802163 0.09414063 0.84725811 0.21953126] | 13C NMR | 151 MHz | CDCl3 | 143.5, 142.2, 136.6, 133.1, 132.6, 129.7, 128.7, 127.8, 127.0, 118.6, 53.2, 44.3, 41.2, 22.5, 21.6 | null | [(143.5, None, None), (142.2, None, None), (136.6, None, None), (133.1, None, None), (132.6, None, None), (129.7, None, None), (128.7, None, None), (127.8, None, None), (127.0, None, None), (118.6, None, None), (53.2, None, None), (44.3, None, None), (41.2, None, None), (22.5, None, None), (21.6, None, None)] | 19 | 15 | 15 |
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