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_ol200764g | [Si](C)(C)(c1ccccc1)c1ccccc1B1NC(=O)c2ccccc2N1C | 18 | 18 | [0.1453821 0.45234376 0.29214616 0.56640629] | [0.14206539 0.57460939 0.85847301 0.73164067] | 1H NMR | 400 MHz | CDCl3 | 8.30-8.26 (1H, m), 7.56-7.20 (1H, m), 7.59 (1H, dddd, J = 8.4 Hz, 7.2 Hz, 1.6 Hz, 0.4 Hz), 7.48-7.38 (2H, m), 7.37-7.32 (3H, m), 7.23-7.18 (1H, m), 7.12-7.06 (3H, m), 7.02 (1H, d, J = 8.4 Hz), 6.82 (1H, brs), 2.80 (3H, s), 0.54-0.47 (6H, m) | null | [('m', [], '1H', 8.3, 8.26), ('m', [], '1H', 7.56, 7.2), ('dddd', ['8.4Hz', '7.2Hz', '1.6Hz', '0.4Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.48, 7.38), ('m', [], '3H', 7.37, 7.32), ('m', [], '1H', 7.23, 7.18), ('m', [], '3H', 7.12, 7.06), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('brs', [], '1H', 6.82, 6.82), ('s', [], '3H'... | 23 | 14 | 23 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccccc1B1NC(=O)c2ccccc2N1C | 18 | 18 | [0.1453821 0.45234376 0.29214616 0.56640629] | [0.14206539 0.57460939 0.85847301 0.73164067] | 13C NMR | 126 MHz | CDCl3 | 165.4, 146.3, 141.6, 137.8, 135.2, 134.1, 133.8, 131.7, 129.5, 129.2, 128.6, 128.1, 127.7, 121.6, 120.1, 114.6, 34.5,-1.16,-1.49 | null | [(165.4, None, None), (146.3, None, None), (141.6, None, None), (137.8, None, None), (135.2, None, None), (134.1, None, None), (133.8, None, None), (131.7, None, None), (129.5, None, None), (129.2, None, None), (128.6, None, None), (128.1, None, None), (127.7, None, None), (121.6, None, None), (120.1, None, None), (114... | 22 | 19 | 19 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccccc1B1NC(=O)c2ccccc2N1C | 18 | 18 | [0.1453821 0.45234376 0.29214616 0.56640629] | [0.14206539 0.57460939 0.85847301 0.73164067] | 11B NMR | 128 MHz | CDCl3 | 31.3 | null | [(31.3, None, None)] | 1 | 1 | 1 |
10.1002_anie.200907281 | COc1ccc(-c2cc(C)c(C)s2)c(OC)c1 | 1 | 1 | [0.1084147 0.3152344 0.2940809 0.37539064] | [0.10558168 0.4011719 0.89274554 0.5308594 ] | 1H NMR | 400 MHz | CDCl3 | 2.13 (s, 3H), 2.34 (s, 3H), 3.81 (s, 3H), 3.86 (s, 3H), 6.48-6.52 (m, 2H), 7.05 (s, 1H), 7.43 (d, 1H, J = 8.4 Hz) | null | [('s', [], '3H', 2.13, 2.13), ('s', [], '3H', 2.34, 2.34), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.86, 3.86), ('m', [], '2H', 6.52, 6.48), ('s', [], '1H', 7.05, 7.05), ('d', ['8.4Hz'], '1H', 7.43, 7.43)] | 16 | 8 | 16 |
10.1002_anie.200907281 | COc1ccc(-c2cc3c(s2)CCCC3)c(OC)c1 | 2 | 2 | [0.10993484 0.08696289 0.31287555 0.14785157] | [0.10558168 0.17294922 0.89329834 0.30351564] | 1H NMR | 400 MHz | CDCl3 | 1.82 (m, 4H), 2.61 (t, 2H, J = 6.0 Hz), 2.76 (t, 2H, J = 6.0 Hz), 3.82 (s, 3H), 3.86 (s, 3H), 6.45-6.51 (m, 2H), 7.00 (s, 1H), 7.43 (d, 1H, J = 8.4 Hz) | null | [('m', [], '4H', 1.82, 1.82), ('t', ['6.0Hz'], '2H', 2.61, 2.61), ('t', ['6.0Hz'], '2H', 2.76, 2.76), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.86, 3.86), ('m', [], '2H', 6.51, 6.45), ('s', [], '1H', 7.0, 7.0), ('d', ['8.4Hz'], '1H', 7.43, 7.43)] | 18 | 10 | 18 |
10.1002_anie.200907281 | O(c1cc(OC)c(-c2cc(-c3ccc(C)cc3)c(C)s2)c(Br)c1)C | 2 | 2 | [0.10889837 0.68359382 0.31840338 0.79609379] | [0.10502889 0.81406256 0.89329834 0.91718754] | 1H NMR | 400 MHz | CDCl3 | 2.38 (s, 3H), 2.53 (s, 3H), 3.76 (s, 3H), 3.82 (s, 3H), 6.46 (d, 1H, J = 2.4 Hz), 6.82 (d, 1H, J = 2.4 Hz), 6.94 (s, 1H), 7.21 (d, 2H, J = 8.0 Hz), 7.34 (d, 2H, J = 8.0 Hz) | null | [('s', [], '3H', 2.38, 2.38), ('s', [], '3H', 2.53, 2.53), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 3.82, 3.82), ('d', ['2.4Hz'], '1H', 6.46, 6.46), ('d', ['2.4Hz'], '1H', 6.82, 6.82), ('s', [], '1H', 6.94, 6.94), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('d', ['8.0Hz'], '2H', 7.34, 7.34)] | 19 | 9 | 19 |
10.1002_anie.200907281 | COc1ccc(-c2cc(-c3c(OC)cc(OC)cc3Br)sc2C)cc1 | 3 | 3 | [0.10641085 0.19902345 0.34604256 0.31621097] | [0.10613446 0.32890628 0.89329834 0.46015626] | 1H NMR | 400 MHz | CDCl3 | 2.51 (s, 3H), 3.75 (s, 3H), 3.81 (s, 3H), 3.83 (s, 3H), 6.46 (d, 1H, J = 2.4 Hz), 6.81 (d, 1H, J = 2.4 Hz), 6.92-6.94 (m, 3H), 7.37 (d, 2H, J = 8.0 Hz) | null | [('s', [], '3H', 2.51, 2.51), ('s', [], '3H', 3.75, 3.75), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.83, 3.83), ('d', ['2.4Hz'], '1H', 6.46, 6.46), ('d', ['2.4Hz'], '1H', 6.81, 6.81), ('m', [], '3H', 6.94, 6.92), ('d', ['8.0Hz'], '2H', 7.37, 7.37)] | 19 | 9 | 19 |
10.1002_anie.200907281 | O(c1cc(OC)c(-c2cc(C)cs2)c(Br)c1)C | 3 | 3 | [0.10862199 0.52656254 0.27694461 0.59687504] | [0.10558168 0.61484381 0.89219283 0.77421878] | 1H NMR | 400 MHz | CDCl3 | 2.29 (s, 3H), 3.72 (s, 3H), 3.81 (s, 3H), 6.45 (d, 1H, J = 2.4 Hz), 6.77 (d, 1H, J = 1.2 Hz), 6.80 (d, 1H, J = 2.4 Hz) , 6.97 (d, 1H, J = 1.2 Hz) | null | [('s', [], '3H', 2.29, 2.29), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 3.81, 3.81), ('d', ['2.4Hz'], '1H', 6.45, 6.45), ('d', ['1.2Hz'], '1H', 6.77, 6.77), ('d', ['2.4Hz'], '1H', 6.8, 6.8), ('d', ['1.2Hz'], '1H', 6.97, 6.97)] | 13 | 7 | 13 |
10.1002_anie.200907281 | O(c1cc(OC)c(-c2cc(C3CCCCC3)cs2)c(Br)c1)C | 4 | 4 | [0.10972755 0.09042969 0.31453388 0.18945314] | [0.10558168 0.21523439 0.89274554 0.3746094 ] | 1H NMR | 400 MHz | CDCl3 | 1.19-1.44 (m, 6H), 1.69-2.03 (m, 4H), 2.59 (t, 1H, J = 5.6 Hz), 3.72 (s, 3H), 3.81 (s, 3H), 6.44 (d, 1H, J = 2.4 Hz), 6.80 (d, 1H, J = 2.4 Hz), 6.86 (d, 1H, J = 1.2 Hz), 6.96 (d, 1H, J = 1.2 Hz) | null | [('m', [], '6H', 1.44, 1.19), ('m', [], '4H', 2.03, 1.69), ('t', ['5.6Hz'], '1H', 2.59, 2.59), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 3.81, 3.81), ('d', ['2.4Hz'], '1H', 6.44, 6.44), ('d', ['2.4Hz'], '1H', 6.8, 6.8), ('d', ['1.2Hz'], '1H', 6.86, 6.86), ('d', ['1.2Hz'], '1H', 6.96, 6.96)] | 21 | 10 | 21 |
10.1002_anie.200907281 | COc1ccc(-c2cc(C)c(C)o2)c(OC)c1 | 4 | 4 | [0.1083456 0.44375001 0.29463368 0.50468753] | [0.10558168 0.52890627 0.89274554 0.66015625] | 1H NMR | 300 MHz | CDCl3 | 1.96 (s, 3H), 2.24 (s, 3H), 3.81 (s, 3H), 3.88 (s, 3H), 6.49-6.56 (m, 3H), 7.67 (d, 1H, J = 8.4 Hz) | null | [('s', [], '3H', 1.96, 1.96), ('s', [], '3H', 2.24, 2.24), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.88, 3.88), ('m', [], '3H', 6.56, 6.49), ('d', ['8.4Hz'], '1H', 7.67, 7.67)] | 16 | 8 | 16 |
10.1002_anie.200907281 | [N+](c1ccc(-n2cccc2-c2c(OC)cc(OC)cc2OC)cc1)(=O)[O-] | 4 | 4 | [0.11055672 0.73046882 0.27915575 0.85234378] | [0.10613446 0.87812504 0.89219283 0.92343756] | 1H NMR | 400 MHz | CDCl3 | 3.46 (s, 6H), 3.74 (s, 3H), 5.99 (s, 2H), 6.27 (dd, 1H, J = 3.2, 2.0 Hz), 6.39 (t, 1H, J = 3.2 Hz), 6.95 (dd, 1H, J = 3.0, 2.0 Hz), 7.16 (d, 2H, J = 8.8 Hz), 8.03 (d, 2H, J = 8.8 Hz) | null | [('s', [], '6H', 3.46, 3.46), ('s', [], '3H', 3.74, 3.74), ('s', [], '2H', 5.99, 5.99), ('dd', ['3.2Hz', '2.0Hz'], '1H', 6.27, 6.27), ('t', ['3.2Hz'], '1H', 6.39, 6.39), ('dd', ['3.0Hz', '2.0Hz'], '1H', 6.95, 6.95), ('d', ['8.8Hz'], '2H', 7.16, 7.16), ('d', ['8.8Hz'], '2H', 8.03, 8.03)] | 18 | 8 | 18 |
10.1002_anie.200907281 | COC(=O)c1cc(OC)cc(OC)c1-c1cc(C)c(C)s1 | 5 | 5 | [0.10917476 0.26289063 0.29518645 0.33671878] | [0.10613446 0.36562501 0.89329834 0.49609379] | 1H NMR | 300 MHz | CDCl3 | 2.11 (s, 3H), 2.33 (s, 3H), 3.67 (s, 3H), 3.78 (s, 3H), 3.83 (s, 3H), 6.58-6.69 (m, 2H), 6.74 (d, 1H, J = 2.4 Hz) | null | [('s', [], '3H', 2.11, 2.11), ('s', [], '3H', 2.33, 2.33), ('s', [], '3H', 3.67, 3.67), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 3.83, 3.83), ('m', [], '2H', 6.69, 6.58), ('d', ['2.4Hz'], '1H', 6.74, 6.74)] | 18 | 8 | 18 |
10.1002_anie.200907281 | COc1cc(OC)c(-c2cc(C)c(C)s2)c(B2OC(C)(C)C(C)(C)O2)c1 | 5 | 5 | [0.10800011 0.59296879 0.29269894 0.69921882] | [0.10613446 0.72109376 0.89329834 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 1.20 (s, 12H), 2.09 (s, 3H), 2.32 (s, 3H), 3.76 (s, 3H), 3.82 (s, 3H), 6.51 (d, 1H, J = 2.4 Hz), 6.62 (s, 1H), 6.65 (d, 1H, J = 2.4 Hz) | null | [('s', [], '12H', 1.2, 1.2), ('s', [], '3H', 2.09, 2.09), ('s', [], '3H', 2.32, 2.32), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 3.82, 3.82), ('d', ['2.4Hz'], '1H', 6.51, 6.51), ('s', [], '1H', 6.62, 6.62), ('d', ['2.4Hz'], '1H', 6.65, 6.65)] | 27 | 8 | 27 |
10.1002_anie.200907281 | COc1ccc(-c2cc(C)c(C)s2)c2ccccc12 | 6 | 6 | [0.10668724 0.13964845 0.29463368 0.22832032] | [0.10558168 0.25117188 0.89219283 0.40937501] | 1H NMR | 400 MHz | CDCl3 | 2.20 (s, 3H), 2.40 (s, 3H), 4.01 (s, 3H), 6.80 (d, 1H, J = 8.0 Hz), 6.85 (s, 1H), 7.42 (d, 1H, J = 8.0 Hz), 7.47-7.49 (m, 2H), 8.21-8.30 (m, 2H) | null | [('s', [], '3H', 2.2, 2.2), ('s', [], '3H', 2.4, 2.4), ('s', [], '3H', 4.01, 4.01), ('d', ['8.0Hz'], '1H', 6.8, 6.8), ('s', [], '1H', 6.85, 6.85), ('d', ['8.0Hz'], '1H', 7.42, 7.42), ('m', [], '2H', 7.49, 7.47), ('m', [], '2H', 8.3, 8.21)] | 16 | 10 | 16 |
10.1002_anie.200907281 | COc1ccc2ccccc2c1-c1cc(C)c(C)s1 | 6 | 6 | [0.10896747 0.47500001 0.24211923 0.56406252] | [0.10613446 0.58515629 0.89329834 0.74453126] | 1H NMR | 400 MHz | CDCl3 | 2.23 (s, 3H), 2.43 (s, 3H), 3.91 (s, 3H), 6.78 (s, 1H), 7.32-7.34 (m, 2H), 7.39 (t, 1H, J = 8.0 Hz), 7.80 (d, 1H, J = 7.6 Hz), 7.85-7.87 (m, 2H) | null | [('s', [], '3H', 2.23, 2.23), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 3.91, 3.91), ('s', [], '1H', 6.78, 6.78), ('m', [], '2H', 7.34, 7.32), ('t', ['8.0Hz'], '1H', 7.39, 7.39), ('d', ['7.6Hz'], '1H', 7.8, 7.8), ('m', [], '2H', 7.87, 7.85)] | 16 | 10 | 16 |
10.1002_anie.200907281 | [N+](c1ccc(-n2cccc2-c2cc(C)c(C)s2)cc1)(=O)[O-] | 6 | 7 | [0.10938207 0.81484376 0.24433037 0.91640626] | [0.10613446 0.08676758 0.89329834 0.24453126] | 1H NMR | 400 MHz | CDCl3 | 2.02 (s, 3H), 2.26 (s, 3H), 6.34-6.41 (m, 3H), 6.91 (dd, 1H, J = 3.2, 1.6 Hz), 7.38 (d, 2H, J = 8.8 Hz), 8.21 (d, 2H, J = 8.8 Hz) | null | [('s', [], '3H', 2.02, 2.02), ('s', [], '3H', 2.26, 2.26), ('m', [], '3H', 6.41, 6.34), ('dd', ['3.2Hz', '1.6Hz'], '1H', 6.91, 6.91), ('d', ['8.8Hz'], '2H', 7.38, 7.38), ('d', ['8.8Hz'], '2H', 8.21, 8.21)] | 14 | 8 | 14 |
10.1002_anie.200907281 | O(c1cc(OC)c(-c2cc(C)c(C)s2)cc1OC)C | 7 | 7 | [0.10696364 0.64531253 0.2943573 0.72656257] | [0.10558168 0.75039064 0.89274554 0.88125001] | 1H NMR | 400 MHz | CDCl3 | 2.13 (s, 3H), 2.33 (s, 3H), 3.85 (s, 3H), 3.86 (s, 3H), 3.89 (s, 3H), 6.56 (s, 1H), 7.02-7.06 (m, 2H) | null | [('s', [], '3H', 2.13, 2.13), ('s', [], '3H', 2.33, 2.33), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.89, 3.89), ('s', [], '1H', 6.56, 6.56), ('m', [], '2H', 7.06, 7.02)] | 18 | 8 | 18 |
10.1002_anie.200907281 | O(c1cc(OC)c(-c2cc(OC)c(OC)cc2OC)cc1OC)C | 8 | 8 | [0.10751642 0.11484375 0.31508669 0.2203125 ] | [0.10613446 0.24375002 0.89329834 0.34609376] | 1H NMR | 300 MHz | CDCl3 | 3.69 (s, 6H), 3.78 (s, 6H), 3.86 (s, 6H), 6.56 (s, 2H), 6.75 (s, 2H) | null | [('s', [], '6H', 3.69, 3.69), ('s', [], '6H', 3.78, 3.78), ('s', [], '6H', 3.86, 3.86), ('s', [], '2H', 6.56, 6.56), ('s', [], '2H', 6.75, 6.75)] | 22 | 5 | 22 |
10.1039_d0cc04885b | c1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6cc(Cl)ccc6c(-c6ccccc6)c(-c6ccccc6)n5c4c3)c3cc(Cl)ccc3c2-c2ccccc2)cc1 | 5 | 5 | [0.58656333 0.10371094 0.81632825 0.19746094] | [0.1474693 0.32148438 0.84781045 0.53750001] | 1H NMR | 400 MHz | CDCl3 | 9.11 (d, J=6.9 Hz, 1H), 7.72-7.62 (m, 3H), 7.61-7.49 (m, 1H), 7.48-7.35 (m, 5H), 7.34-7.26 (m, 3H), 7.25-7.17 (m, 5H), 7.17-7.08 (m, 6H), 7.08-7.00 (m, 4H), 7.00-6.94 (m, 2H), 6.85 (t, J=7.4 Hz, 1H), 6.78 (t, J=7.2 Hz, 2H), 5.32 (d, J=1.9 Hz, 1H) | null | [('d', ['6.9Hz'], '1H', 9.11, 9.11), ('m', [], '3H', 7.72, 7.62), ('m', [], '1H', 7.61, 7.49), ('m', [], '5H', 7.48, 7.35), ('m', [], '3H', 7.34, 7.26), ('m', [], '5H', 7.25, 7.17), ('m', [], '6H', 7.17, 7.08), ('m', [], '4H', 7.08, 7.0), ('m', [], '2H', 7.0, 6.94), ('t', ['7.4Hz'], '1H', 6.85, 6.85), ('t', ['7.2Hz'], ... | 34 | 24 | 34 |
10.1039_d0cc04885b | c1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6cc(Cl)ccc6c(-c6ccccc6)c(-c6ccccc6)n5c4c3)c3cc(Cl)ccc3c2-c2ccccc2)cc1 | 5 | 5 | [0.58656333 0.10371094 0.81632825 0.19746094] | [0.1474693 0.32148438 0.84781045 0.53750001] | 13C NMR | 101 MHz | CDCl3 | 171.2, 155.5, 148.0, 145.0, 142.7, 140.2, 139.1, 137.8, 136.0, 135.3, 134.8, 132.6, 132.4, 132.0, 131.4, 131.3, 131.0, 130.6, 130.3, 130.1, 129.9, 129.7, 129.6, 128.5, 128.4, 128.2, 128.0, 127.9, 127.7, 127.7, 127.4, 127.3, 126.9, 126.3, 126.18, 126.15, 126.1, 126.0, 125.5, 124.2, 124.13, 124.10, 122.8, 122.0, 121.1, 1... | null | [(171.2, None, None), (155.5, None, None), (148.0, None, None), (145.0, None, None), (142.7, None, None), (140.2, None, None), (139.1, None, None), (137.8, None, None), (136.0, None, None), (135.3, None, None), (134.8, None, None), (132.6, None, None), (132.4, None, None), (132.0, None, None), (131.4, None, None), (131... | 54 | 44 | 46 |
10.1039_d0cc04885b | c1(-c2c(-c3ccccc3)nc(N(c3ccccc3C)c3ccc4nc5c6ccccc6c(-c6ccccc6)c(-c6ccccc6)n5c4c3C)c3ccccc23)ccccc1 | 5 | 5 | [0.60865611 0.57812504 0.83842103 0.67187507] | [0.14705507 0.56640629 0.85057205 0.7832032 ] | 1H NMR | 400 MHz | CDCl3 | 9.03 (s, 1H), 7.69-7.57 (m, 3H), 7.51 (t, J = 7.2 Hz, 1H), 7.45-7.36 (m, 4H), 7.31 (d, J = 6.4 Hz, 2H), 7.24-7.16 (m, 5H), 7.16-6.98 (m, 11H), 6.98-6.89 (m, 3H), 6.83 (t, J = 7.4 Hz, 1H), 6.75 (t, J = 7.2 Hz, 2H), 5.22 (d, J = 1.8 Hz, 1H), 2.80 (s, 3H), 1.95 (s, 3H) | null | [('s', [], '1H', 9.03, 9.03), ('m', [], '3H', 7.69, 7.57), ('t', ['7.2Hz'], '1H', 7.51, 7.51), ('m', [], '4H', 7.45, 7.36), ('d', ['6.4Hz'], '2H', 7.31, 7.31), ('m', [], '5H', 7.24, 7.16), ('m', [], '11H', 7.16, 6.98), ('m', [], '3H', 6.98, 6.89), ('t', ['7.4Hz'], '1H', 6.83, 6.83), ('t', ['7.2Hz'], '2H', 6.75, 6.75), ... | 40 | 28 | 40 |
10.1039_d0cc04885b | c1(-c2c(-c3ccccc3)nc(N(c3ccccc3C)c3ccc4nc5c6ccccc6c(-c6ccccc6)c(-c6ccccc6)n5c4c3C)c3ccccc23)ccccc1 | 5 | 5 | [0.60865611 0.57812504 0.83842103 0.67187507] | [0.14705507 0.56640629 0.85057205 0.7832032 ] | 13C NMR | 101 MHz | CDCl3 | 156.5 147.9, 147.0, 146.7, 143.3, 140.4, 139.1, 138.2, 135.7, 135.1, 134.4, 133.0, 132.4, 132.2, 131.4, 131.3, 131.1, 131.0, 130.3, 130.0, 129.8, 129.6, 129.5, 129.3, 128.5, 128.2, 128.0, 127.9, 127.6, 127.3, 127.2, 127.1, 126.8, 126.5, 126.2, 126.1, 126.0, 125.7, 125.0, 123.1, 121.9, 121.8, 112.8, 106.3, 19.0, 17.3 | null | [(156.5, None, None), (147.9, None, None), (147.0, None, None), (146.7, None, None), (143.3, None, None), (140.4, None, None), (139.1, None, None), (138.2, None, None), (135.7, None, None), (135.1, None, None), (134.4, None, None), (133.0, None, None), (132.4, None, None), (132.2, None, None), (131.4, None, None), (131... | 56 | 48 | 46 |
10.1039_d0cc04885b | c1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6sccc6c(-c6ccccc6)c(-c6ccccc6)n5c4c3)c3sccc3c2-c2ccccc2)cc1 | 6 | 6 | [0.6092084 0.24335938 0.83124087 0.33164065] | [0.14802163 0.08945313 0.84836274 0.21289064] | 13C NMR | 101 MHz | CDCl3 | 157.0, 149.5, 148.9, 148.3, 147.4, 143.0, 142.5, 141.6, 140.1, 138.5, 136.5, 135.7, 132.7, 131.7, 131.2, 131.1, 130.3, 130.1, 129.0, 128.3, 128.1, 127.4, 127.3, 127.1, 127.0, 126.87, 126.86, 125.6, 123.6, 123.3, 122.5, 122.1, 121.9, 119.9, 119.819, 119.2, 119.1, 118.1, 117.0, 110.7, 110.1, 109.8, 101.4, 101.3 | null | [(157.0, None, None), (149.5, None, None), (148.9, None, None), (148.3, None, None), (147.4, None, None), (143.0, None, None), (142.5, None, None), (141.6, None, None), (140.1, None, None), (138.5, None, None), (136.5, None, None), (135.7, None, None), (132.7, None, None), (131.7, None, None), (131.2, None, None), (131... | 50 | 40 | 44 |
10.1039_d0cc04885b | c1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6sccc6c(-c6ccccc6)c(-c6ccccc6)n5c4c3)c3sccc3c2-c2ccccc2)cc1 | 6 | 6 | [0.6092084 0.24335938 0.83124087 0.33164065] | [0.14802163 0.08945313 0.84836274 0.21289064] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 8.8 Hz, 1H), 7.60 (d, J = 5.2 Hz, 1H), 7.43 (dd, J = 8.8 Hz, 2.0 Hz, 1H), 7.40-7.26 (m, 8H), 7.24-7.15 (m, 7H), 7.14-6.99 (m, 10H), 6.89-6.79 (m, 3H), 5.63 (d, J = 1.9 Hz, 1H) | null | [('d', ['8.8Hz'], '1H', 7.92, 7.92), ('d', ['5.2Hz'], '1H', 7.6, 7.6), ('dd', ['8.8Hz', '2.0Hz'], '1H', 7.43, 7.43), ('m', [], '8H', 7.4, 7.26), ('m', [], '7H', 7.24, 7.15), ('m', [], '10H', 7.14, 6.99), ('m', [], '3H', 6.89, 6.79), ('d', ['1.9Hz'], '1H', 5.63, 5.63)] | 32 | 22 | 32 |
10.1039_d0cc04885b | c1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6sccc6c(-c6ccccc6)c(-c6ccccc6)n5c4c3)c3sccc3c2-c2ccccc2)cc1 | 6 | 6 | [0.6092084 0.24335938 0.83124087 0.33164065] | [0.14802163 0.08945313 0.84836274 0.21289064] | 13C NMR | 101 MHz | CDCl3 | 151.5, 149.7, 149.3, 149.0, 148.7, 145.7, 142.1, 140.3, 139.9, 138.9, 138.7, 135.9, 134.9, 132.5, 131.7, 130.8, 130.7, 130.4, 130.1, 129.3, 128.8, 128.5, 128.5, 128.0, 127.6, 127.3, 127.1, 127.1, 126.2, 125.6, 125.4, 125.3, 125.1, 124.2, 123.8, 123.3, 121.5, 121.5, 119.2, 112.8 | null | [(151.5, None, None), (149.7, None, None), (149.3, None, None), (149.0, None, None), (148.7, None, None), (145.7, None, None), (142.1, None, None), (140.3, None, None), (139.9, None, None), (138.9, None, None), (138.7, None, None), (135.9, None, None), (134.9, None, None), (132.5, None, None), (131.7, None, None), (130... | 50 | 40 | 40 |
10.1039_d0cc04885b | Clc1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6ccccc6c(-c6ccc(Cl)cc6)c(-c6ccc(Cl)cc6)n5c4c3)c3ccccc3c2-c2ccc(Cl)cc2)cc1 | 6 | 7 | [0.57441231 0.81406256 0.83731635 0.92968757] | [0.14802163 0.08945313 0.84836274 0.21269532] | 13C NMR | 101 MHz | CDCl3 | 168.1, 156.9, 148.1, 147.2, 143.4, 139.0, 138.4, 136.0, 135.2, 133.8, 133.7, 133.6, 133.5, 133.2, 132.8, 132.6, 131.9, 131.6, 131.4, 131.1, 131.1, 130.1, 130.0, 129.3, 128.9, 128.9, 128.5, 128.4, 127.8, 126.4, 126.32, 126.29, 126.1, 125.9, 125.09, 125.08, 124.6, 123.9, 123.1, 123.0, 122.8, 122.2, 119.5, 109.9 | null | [(168.1, None, None), (156.9, None, None), (148.1, None, None), (147.2, None, None), (143.4, None, None), (139.0, None, None), (138.4, None, None), (136.0, None, None), (135.2, None, None), (133.8, None, None), (133.7, None, None), (133.6, None, None), (133.5, None, None), (133.2, None, None), (132.8, None, None), (132... | 54 | 44 | 44 |
10.1039_d0cc04885b | Clc1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6ccccc6c(-c6ccc(Cl)cc6)c(-c6ccc(Cl)cc6)n5c4c3)c3ccccc3c2-c2ccc(Cl)cc2)cc1 | 6 | 7 | [0.57441231 0.81406256 0.83731635 0.92968757] | [0.14802163 0.08945313 0.84836274 0.21269532] | 1H NMR | 400 MHz | CDCl3 | 8.94 (d, J=8.0 Hz, 1H), 7.89 (d, J=8.8 Hz, 1H), 7.69 (t, J=7.8 Hz, 2H), 7.54 (dd, J=10.5 Hz, 4.7 Hz, 4H), 7.45 (dd, J=8.2 Hz, 7.1 Hz, 1H), 7.39 (d, J=8.3 Hz, 2H), 7.31-7.15 (m, 9H), 7.12 (t, J=7.4 Hz, 1H), 7.05 (d, J=8.4 Hz, 2H), 7.02-6.90 (m, 8H), 5.96 (d, J=1.9 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 8.94, 8.94), ('d', ['8.8Hz'], '1H', 7.89, 7.89), ('t', ['7.8Hz'], '2H', 7.69, 7.69), ('dd', ['10.5Hz', '4.7Hz'], '4H', 7.54, 7.54), ('dd', ['8.2Hz', '7.1Hz'], '1H', 7.45, 7.45), ('d', ['8.3Hz'], '2H', 7.39, 7.39), ('m', [], '9H', 7.31, 7.15), ('t', ['7.4Hz'], '1H', 7.12, 7.12), ('d', ['8.4Hz'], ... | 32 | 22 | 32 |
10.1039_d0cc04885b | Clc1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6ccccc6c(-c6ccc(Cl)cc6)c(-c6ccc(Cl)cc6)n5c4c3)c3ccccc3c2-c2ccc(Cl)cc2)cc1 | 6 | 7 | [0.57441231 0.81406256 0.83731635 0.92968757] | [0.14802163 0.08945313 0.84836274 0.21269532] | 13C NMR | 101 MHz | CDCl3 | 157.0, 148.3, 147.7, 147.1, 143.2, 141.0, 138.93, 138.88, 136.6, 134.4, 133.9, 133.1, 133.0, 132.0, 131.9, 131.8, 131.7, 131.6, 131.5, 131.3, 130.7, 130.0, 129.9, 129.3, 128.2, 126.4, 126.2, 126.1, 125.9, 124.9, 124.6, 123.9, 123.5, 123.2, 123.0, 122.6, 122.2, 121.8, 121.7, 121.6, 119.8, 110.1 | null | [(157.0, None, None), (148.3, None, None), (147.7, None, None), (147.1, None, None), (143.2, None, None), (141.0, None, None), (138.93, None, None), (138.88, None, None), (136.6, None, None), (134.4, None, None), (133.9, None, None), (133.1, None, None), (133.0, None, None), (132.0, None, None), (131.9, None, None), (1... | 54 | 44 | 42 |
10.1039_d0cc04885b | Cc1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6ccccc6c(-c6ccc(C)cc6)c(-c6ccc(C)cc6)n5c4c3)c3ccccc3c2-c2ccc(C)cc2)cc1 | 7 | 7 | [0.57441231 0.49531254 0.85057205 0.609375 ] | [0.14691699 0.48906253 0.85167668 0.72187504] | 1H NMR | 400 MHz | CDCl3 | 9.17 (d, J=7.4 Hz, 1H), 8.08 (d, J=8.8 Hz, 1H), 7.91-7.82 (m, 3H), 7.78-7.71 (m, 1H), 7.65-7.60 (m, 1H), 7.52 (d, J=8.1 Hz, 1H), 7.50-7.36 (m, 10H), 7.26-7.14 (m, 9H), 7.06 (d, J=8.0 Hz, 2H), 6.91 (d, J=7.8 Hz, 2H), 6.05 (d, J=1.9 Hz, 1H), 2.65 (s, 3H), 2.51 (s, 3H), 2.41 (s, 3H), 2.02 (s, 3H) | null | [('d', ['7.4Hz'], '1H', 9.17, 9.17), ('d', ['8.8Hz'], '1H', 8.08, 8.08), ('m', [], '3H', 7.91, 7.82), ('m', [], '1H', 7.78, 7.71), ('m', [], '1H', 7.65, 7.6), ('d', ['8.1Hz'], '1H', 7.52, 7.52), ('m', [], '10H', 7.5, 7.36), ('m', [], '9H', 7.26, 7.14), ('d', ['8.0Hz'], '2H', 7.06, 7.06), ('d', ['7.8Hz'], '2H', 6.91, 6.... | 44 | 26 | 44 |
10.1039_d0cc04885b | Cc1ccc(-c2nc(N(c3ccccc3)c3ccc4nc5c6ccccc6c(-c6ccc(C)cc6)c(-c6ccc(C)cc6)n5c4c3)c3ccccc3c2-c2ccc(C)cc2)cc1 | 7 | 7 | [0.57441231 0.49531254 0.85057205 0.609375 ] | [0.14691699 0.48906253 0.85167668 0.72187504] | 13C NMR | 101 MHz | CDCl3 | 156.6, 148.5, 148.4, 147.9, 142.8, 140.9, 139.4, 138.7, 137.4, 136.8, 136.6, 136.5, 135.3, 135.0, 132.8, 132.8, 131.7, 131.3, 131.2, 130.3, 130.2, 129.9, 129.5, 129.4, 129.3, 129.1, 128.9, 128.7, 128.2, 127.5, 127.1, 126.4, 126.21, 126.17, 125.8, 124.7, 123.7, 123.12, 123.10, 122.7, 122.6, 122.5, 119.4, 110.8 | null | [(156.6, None, None), (148.5, None, None), (148.4, None, None), (147.9, None, None), (142.8, None, None), (140.9, None, None), (139.4, None, None), (138.7, None, None), (137.4, None, None), (136.8, None, None), (136.6, None, None), (136.5, None, None), (135.3, None, None), (135.0, None, None), (132.8, None, None), (132... | 58 | 48 | 44 |
10.1002_chem.201403561 | C=CCc1ccccc1C(=O)O | 2 | 2 | [0.17799634 0.31933594 0.28191967 0.37675784] | [0.17467963 0.39785158 0.88390108 0.63359378] | 1H NMR | 400 MHz | CDCl3 | 8.06 (dd, J = 1.4, 8.1 Hz, 1H), 7.51 (dt, J = 1.5, 7.6 Hz, 1H), 7.33-7.30 (m, 1H), 7.32 (d, J = 15.4 Hz, 1H), 6.10-6.00 (m, 1H), 5.08-5.01 (m, 2H), 3.84 (d, J = 6.5 Hz, 2H), 13 | null | [('dd', ['1.4Hz', '8.1Hz'], '1H', 8.06, 8.06), ('dt', ['1.5Hz', '7.6Hz'], '1H', 7.51, 7.51), ('m', [], '1H', 7.33, 7.3), ('d', ['15.4Hz'], '1H', 7.32, 7.32), ('m', [], '1H', 6.1, 6.0), ('m', [], '2H', 5.08, 5.01), ('d', ['6.5Hz'], '2H', 3.84, 3.84)] | 10 | 8 | 9 |
10.1002_chem.201403561 | Cc1cccc(C(=O)O)c1I | 3 | 3 | [0.17799634 0.1279297 0.27777379 0.20058595] | [0.17467963 0.21914064 0.88555939 0.39179688] | 1H NMR | 400 MHz | CDCl3 | 7.63 (d, J = 7.2 Hz, 1H), 7.40 (d, J = 7.9 Hz, 1H), 7.31 (t, J = 7.7 Hz, 1H), 2.56 (s, 3H) | null | [('d', ['7.2Hz'], '1H', 7.63, 7.63), ('d', ['7.9Hz'], '1H', 7.4, 7.4), ('t', ['7.7Hz'], '1H', 7.31, 7.31), ('s', [], '3H', 2.56, 2.56)] | 7 | 5 | 6 |
10.1002_chem.201403561 | Cc1cccc(I)c1C(=O)O | 4 | 4 | [0.17799634 0.41562502 0.27805017 0.47500001] | [0.17467963 0.49453126 0.88555939 0.69921882] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 7.8 Hz, 1H), 7.22 (d, J = 8.1 Hz, 1H), 7.03 (t, J = 7.8 Hz, 1H), 2.45 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.7, 7.7), ('d', ['8.1Hz'], '1H', 7.22, 7.22), ('t', ['7.8Hz'], '1H', 7.03, 7.03), ('s', [], '3H', 2.45, 2.45)] | 7 | 5 | 6 |
10.1002_chem.201403561 | O=C(O)c1cc(C)ccc1I | 5 | 5 | [0.17744355 0.66953131 0.29905596 0.72890626] | [0.17467963 0.74843751 0.88500659 0.82656251] | 1H NMR | 400 MHz | CDCl3 | 10.65 (s, 1H), 7.82 (d, J = 8.1 Hz, 1H), 7.76 (d, J = 2.0 Hz, 1H), 2.27 (s, 3H) | null | [('s', [], '1H', 10.65, 10.65), ('d', ['8.1Hz'], '1H', 7.82, 7.82), ('d', ['2.0Hz'], '1H', 7.76, 7.76), ('s', [], '3H', 2.27, 2.27)] | 7 | 5 | 6 |
10.1002_chem.201403561 | COC(=O)c1cc(OC)c(OC)cc1I | 7 | 7 | [0.17744355 0.38203126 0.32393122 0.44140629] | [0.17523242 0.47109376 0.88500659 0.70859381] | 1H NMR | 400 MHz | CDCl3 | 7.44 (s, 1H), 7.39 (s, 1H), 3.92 (s, 3H), 3.91 (s, 3H), 3.90 (s, 3H) | null | [('s', [], '1H', 7.44, 7.44), ('s', [], '1H', 7.39, 7.39), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.9, 3.9)] | 11 | 5 | 11 |
10.1002_chem.201403561 | O=C(O)c1cc(O)ccc1I | 9 | 9 | [0.1791019 0.12578126 0.31563946 0.18671876] | [0.1757852 0.20507814 0.88445378 0.41054689] | 1H NMR | not_known | DMSO-d6 | 13.18 (s, 1H), 9.97 (s, 1H), 7.69 (d, J = 8.6 Hz, 1H), 7.12 (d, J = 2.9 Hz, 1H), 6.67 (dd, J = 8.6, 3.0 Hz, 1H) | null | [('s', [], '1H', 13.18, 13.18), ('s', [], '1H', 9.97, 9.97), ('d', ['8.6Hz'], '1H', 7.69, 7.69), ('d', ['2.9Hz'], '1H', 7.12, 7.12), ('dd', ['8.6Hz', '3.0Hz'], '1H', 6.67, 6.67)] | 5 | 5 | 5 |
10.1002_chem.201403561 | C=CCc1ccc(O)cc1C(=O)O | 10 | 10 | [0.17854912 0.57343754 0.3178506 0.63125001] | [0.17523242 0.65078126 0.88445378 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 12.74 (s, 1H), 9.54 (s, 1H), 7.20 (d, J = 2.8 Hz, 1H), 7.07 (d, J = 8.3 Hz, 1H), 6.87 (dd, J = 2.8, 8.3 Hz, 1H), 5.97-5.86 (m, 1H), 4.94 (q, J = 6.5 Hz, 1H), 3.58 (td, J = 1.5, 6.6 Hz, 1H) | null | [('s', [], '1H', 12.74, 12.74), ('s', [], '1H', 9.54, 9.54), ('d', ['2.8Hz'], '1H', 7.2, 7.2), ('d', ['8.3Hz'], '1H', 7.07, 7.07), ('dd', ['2.8Hz', '8.3Hz'], '1H', 6.87, 6.87), ('m', [], '1H', 5.97, 5.86), ('q', ['6.5Hz'], '1H', 4.94, 4.94), ('td', ['1.5Hz', '6.6Hz'], '1H', 3.58, 3.58)] | 10 | 8 | 8 |
10.1002_chem.201403561 | O=C(O)c1cc(Br)ccc1I | 11 | 11 | [0.17882551 0.63828131 0.3142575 0.69765626] | [0.17467963 0.71679695 0.88334828 0.79492195] | 1H NMR | 250 MHz | CDCl3 | 8.12 (d, J = 2.5Hz, 1H), 7.89 (d, J = 8.5 Hz, 1H), 7.32 (dd, J = 8.5, 2.5 Hz, 1H) | null | [('d', ['2.5Hz'], '1H', 8.12, 8.12), ('d', ['8.5Hz'], '1H', 7.89, 7.89), ('dd', ['8.5Hz', '2.5Hz'], '1H', 7.32, 7.32)] | 4 | 4 | 3 |
10.1002_chem.201403561 | O=C(O)c1cc2ccccc2cc1I | 13 | 13 | [0.17799634 0.6824219 0.31895616 0.74257814] | [0.17467963 0.36484377 0.88445378 0.63359378] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.2 Hz, 1H), 7.33-7.28 (m, 2H), 6.06-5.95 (m, 1H), 5.12-5.04 (m, 1H), 3.81 (d, J = 6.6 Hz, 2H), 13 | null | [('d', ['8.2Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.33, 7.28), ('m', [], '1H', 6.06, 5.95), ('m', [], '1H', 5.12, 5.04), ('d', ['6.6Hz'], '2H', 3.81, 3.81)] | 7 | 7 | 7 |
10.1002_chem.201403561 | C=CCc1cc2ccccc2cc1C(=O)O | 14 | 14 | [0.17799634 0.28593751 0.3211673 0.34375004] | [0.17467963 0.36269533 0.88445378 0.66562506] | 1H NMR | 400 MHz | CDCl3 | 8.66 (s, 1H), 7.93 (d, J = 8.1 Hz, 1H), 7.82 (d, J = 8.3 Hz, 1H), 7.74 (s, 1H), 7.59 (ddd, J = 1.3, 6.9, 8.2 Hz, 1H), 7.51 (ddd, J = 1.2, 6.9, 8.1 Hz, 1H), 6.20-6.10 (m, 1H), 5.13-5.05 (m, 2H), 3.98 (d, J = 6.3 Hz, 2H) | null | [('s', [], '1H', 8.66, 8.66), ('d', ['8.1Hz'], '1H', 7.93, 7.93), ('d', ['8.3Hz'], '1H', 7.82, 7.82), ('s', [], '1H', 7.74, 7.74), ('ddd', ['1.3Hz', '6.9Hz', '8.2Hz'], '1H', 7.59, 7.59), ('ddd', ['1.2Hz', '6.9Hz', '8.1Hz'], '1H', 7.51, 7.51), ('m', [], '1H', 6.2, 6.1), ('m', [], '2H', 5.13, 5.05), ('d', ['6.3Hz'], '2H'... | 12 | 10 | 11 |
10.1002_chem.201403561 | O=C(O)c1ccc(F)cc1I | 15 | 15 | [0.17882551 0.12714844 0.30347821 0.18652346] | [0.1757852 0.20546876 0.88445378 0.50546877] | 1H NMR | 400 MHz | CDCl3 | 8.09 (dd, J = 8.8, 5.9 Hz, 1H), 7.79 (dd, J = 8.1, 2.5 Hz, 1H), 7.17 (ddd, J = 2.5, 7.6, 8.8 Hz, 1H), 13 | null | [('dd', ['8.8Hz', '5.9Hz'], '1H', 8.09, 8.09), ('dd', ['8.1Hz', '2.5Hz'], '1H', 7.79, 7.79), ('ddd', ['2.5Hz', '7.6Hz', '8.8Hz'], '1H', 7.17, 7.17)] | 4 | 4 | 3 |
10.1002_chem.201403561 | O=C(O)c1ccc(F)cc1I | 15 | 15 | [0.17882551 0.12714844 0.30347821 0.18652346] | [0.1757852 0.20546876 0.88445378 0.50546877] | 19F NMR | 100 MHz | CDCl3 | -104.7 | null | [(-104.7, None, None)] | 1 | 1 | 1 |
10.1002_chem.201403561 | O=C(O)c1cc(F)ccc1I | 17 | 17 | [0.17854912 0.12714844 0.30624213 0.18671876] | [0.17523242 0.2046875 0.88445378 0.50625001] | 1H NMR | 400 MHz | CDCl3 | 10.17 (s, 1H), 8.01 (dd, J = 5.4, 8.6 Hz, 1H), 7.76 (dd, J = 3.3, 9.2 Hz, 1H), 6.99 (ddd, J = 3.1, 7.6, 8.8 Hz, 1H) | null | [('s', [], '1H', 10.17, 10.17), ('dd', ['5.4Hz', '8.6Hz'], '1H', 8.01, 8.01), ('dd', ['3.3Hz', '9.2Hz'], '1H', 7.76, 7.76), ('ddd', ['3.1Hz', '7.6Hz', '8.8Hz'], '1H', 6.99, 6.99)] | 4 | 4 | 4 |
10.1002_chem.201403561 | O=C(O)c1c[nH]c2ccccc12 | 19 | 19 | [0.17771994 0.12714844 0.30347821 0.19980469] | [0.17633798 0.21914064 0.88500659 0.42656253] | 1H NMR | not_known | DMSO-d6 | 11.9 (s, 1H), 11.8 (s, 1H), 8.01-8.00 (m, 1H), 7.99-7.98 (m, 1H), 7.47-7.44 (m, 1H), 7.19-7.12 (m, 2H) | null | [('s', [], '1H', 11.9, 11.9), ('s', [], '1H', 11.8, 11.8), ('m', [], '1H', 8.01, 8.0), ('m', [], '1H', 7.99, 7.98), ('m', [], '1H', 7.47, 7.44), ('m', [], '2H', 7.19, 7.12)] | 7 | 7 | 7 |
10.1002_chem.201403561 | Cc1ccc(S(=O)(=O)n2c3c(c(C(=O)O)c2)cccc3)cc1 | 19 | 19 | [0.17771994 0.50703129 0.30320183 0.58046876] | [0.17689077 0.59921877 0.88445378 0.80859382] | 1H NMR | 400 MHz | CDCl3 | 8.10 (s, 1H), 8.18-8.16 (m , 1H), 7.99-7.97 (m, 1H), 7.85 (dt, J = 5.0, 1.7 Hz, 2H), 7.41-7.34 (m , 2H), 7.28 (d, J = 8.0 Hz, 2H), 2.37 (s, 3H) | null | [('s', [], '1H', 8.1, 8.1), ('m', [], '1H', 8.18, 8.16), ('m', [], '1H', 7.99, 7.97), ('dt', ['5.0Hz', '1.7Hz'], '2H', 7.85, 7.85), ('m', [], '2H', 7.41, 7.34), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('s', [], '3H', 2.37, 2.37)] | 13 | 9 | 12 |
10.1002_chem.201403561 | Cc1ccc(S(=O)(=O)n2c(CC=C)c(C(O)=O)c3c2cccc3)cc1 | 20 | 20 | [0.17799634 0.41328126 0.31923256 0.48671876] | [0.17523242 0.50468753 0.88390108 0.80781254] | 1H NMR | 400 MHz | CDCl3 | 12.6 (bs, 1H), 8.21-8.19 (m, 2H), 7.73 (d, J = 8.4 Hz, 2H), 7.35-7.33 (m, 2H), 7.23 (d, J = 8.0 Hz, 2H), 6.10-6.00 (m, 1H), 5.18-5.08 (m, 2H), 4.38 (d, J = 6.0 Hz, 2H), 2.35 (s, 3H) | null | [('brs', [], '1H', 12.6, 12.6), ('m', [], '2H', 8.21, 8.19), ('d', ['8.4Hz'], '2H', 7.73, 7.73), ('m', [], '2H', 7.35, 7.33), ('d', ['8.0Hz'], '2H', 7.23, 7.23), ('m', [], '1H', 6.1, 6.0), ('m', [], '2H', 5.18, 5.08), ('d', ['6.0Hz'], '2H', 4.38, 4.38), ('s', [], '3H', 2.35, 2.35)] | 17 | 11 | 17 |
10.1002_chem.201403561 | C=CCn1c(C(=O)O)cc2ccccc12 | 21 | 21 | [0.17771994 0.47734378 0.30347821 0.55859379] | [0.17523242 0.57500003 0.88445378 0.81406256] | 1H NMR | 400 MHz | CDCl3 | 7.72 (dt, J = 4.0, 0.9 Hz, 1H), 7.51 (s, 1H), 7.38-7.37 (m, 2H), 7.20-7.16 (m, 1H), 6.07-5.97 (m, 1H), 5.24 (dt, J = 4.9, 1.6 Hz, 2H), 5.12 (dd, J = 10.3, 1.2 Hz, 1H), 4.92 (dd, J = 17.1, 1.2 Hz, 1H) | null | [('dt', ['4.0Hz', '0.9Hz'], '1H', 7.72, 7.72), ('s', [], '1H', 7.51, 7.51), ('m', [], '2H', 7.38, 7.37), ('m', [], '1H', 7.2, 7.16), ('m', [], '1H', 6.07, 5.97), ('dt', ['4.9Hz', '1.6Hz'], '2H', 5.24, 5.24), ('dd', ['10.3Hz', '1.2Hz'], '1H', 5.12, 5.12), ('dd', ['17.1Hz', '1.2Hz'], '1H', 4.92, 4.92)] | 11 | 9 | 10 |
10.1002_chem.201403561 | O=C(O)c1ccccc1C1C=CCCC1 | 22 | 22 | [0.17771994 0.60468754 0.28109049 0.68593751] | [0.17523242 0.70546876 0.88445378 0.81640632] | 1H NMR | 400 MHz | CDCl3 | 8.00 (dd, J = 1.4, 7.9 Hz, 1H), 7.51 (ddd, J = 7.5, 7.5, 1.5 Hz, 1H), 7.43 (dd, J = 1.3, 8.0 Hz, 1H), 7.29 (ddd, J = 7.5, 7.5, 1.4 Hz, 1H), 5.98-5.91 (m, 1H), 5.70-5.64 (m, 1H), 4.49-4.41 (m, 1H), 2.23-2.15 (m, 1H), 2.15-2.08 (m, 2H), 1.79-1.63 (m, 2H), 1.56-1.45 (m, 1H) | null | [('dd', ['1.4Hz', '7.9Hz'], '1H', 8.0, 8.0), ('ddd', ['7.5Hz', '7.5Hz', '1.5Hz'], '1H', 7.51, 7.51), ('dd', ['1.3Hz', '8.0Hz'], '1H', 7.43, 7.43), ('ddd', ['7.5Hz', '7.5Hz', '1.4Hz'], '1H', 7.29, 7.29), ('m', [], '1H', 5.98, 5.91), ('m', [], '1H', 5.7, 5.64), ('m', [], '1H', 4.49, 4.41), ('m', [], '1H', 2.23, 2.15), ('... | 14 | 11 | 13 |
10.1002_chem.201403561 | C(c1c(Br)c(Br)c(CC)s1)C | 23 | 23 | [0.1791019 0.50351565 0.28440718 0.55195317] | [0.17523242 0.57109378 0.88390108 0.80859382] | 1H NMR | 400 MHz | CDCl3 | 2.81 (q, J = 7.5Hz, 4H) , 1.25 (t, J = 7.5Hz, 6H) | null | [('q', ['7.5Hz'], '4H', 2.81, 2.81), ('t', ['7.5Hz'], '6H', 1.25, 1.25)] | 10 | 2 | 10 |
10.1002_chem.201403561 | CCc1sc(CC)c(CC=C)c1C(=O)O | 25 | 25 | [0.1791019 0.22265627 0.29656841 0.29726564] | [0.17467963 0.31425784 0.88445378 0.6484375 ] | 1H NMR | 400 MHz | CDCl3 | 6.04-5.92 (m, 1H), 4.99-4.92 (m, 2H), 3.59 (d, J = 6.2 Hz, 2H), 3.17 (q, J = 7.4 Hz, 2H), 2.74 (q, J = 7.7 Hz, 2H), 1.33 (t, J = 7.5 Hz,3H), 1.27 (t, J = 7.5 Hz, 3H) | null | [('m', [], '1H', 6.04, 5.92), ('m', [], '2H', 4.99, 4.92), ('d', ['6.2Hz'], '2H', 3.59, 3.59), ('q', ['7.4Hz'], '2H', 3.17, 3.17), ('q', ['7.7Hz'], '2H', 2.74, 2.74), ('t', ['7.5Hz'], '3H', 1.33, 1.33), ('t', ['7.5Hz'], '3H', 1.27, 1.27)] | 16 | 8 | 15 |
10.1002_chem.201403561 | C=C1Cc2cccc(C)c2C1=O | 26 | 26 | [0.17716716 0.70781253 0.27998491 0.76250003] | [0.17633798 0.78203128 0.88390108 0.82890628] | 1H NMR | 400 MHz | CDCl3 | 7.45 (t, J = 7.5 Hz, 1H), 7.29 (d, J = 7.4 Hz, 1H), 7.14 (d, J = 7.4 Hz, 1H), 6.32-6.29 (m, 1H), 5.59-5.57 (m, 1H), 3.72 (s, 2H), 2.71 (s, 3H) | null | [('t', ['7.5Hz'], '1H', 7.45, 7.45), ('d', ['7.4Hz'], '1H', 7.29, 7.29), ('d', ['7.4Hz'], '1H', 7.14, 7.14), ('m', [], '1H', 6.32, 6.29), ('m', [], '1H', 5.59, 5.57), ('s', [], '2H', 3.72, 3.72), ('s', [], '3H', 2.71, 2.71)] | 10 | 6 | 10 |
10.1002_chem.201403561 | C=C1Cc2c(C)cccc2C1=O | 27 | 27 | [0.17744355 0.41484378 0.27998491 0.48671876] | [0.17523242 0.50390629 0.88445378 0.80546878] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 7.9 Hz, 1H), 7.42 (d, J = 7.0 Hz, 1H), 7.33 (t, J = 7.5 Hz, 1H), 6.38-6.36 (m, 1H), 5.66-5.65 (m, 1H), 3.64 (s, 2H), 2.36 (s, 3H) | null | [('d', ['7.9Hz'], '1H', 7.71, 7.71), ('d', ['7.0Hz'], '1H', 7.42, 7.42), ('t', ['7.5Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 6.38, 6.36), ('m', [], '1H', 5.66, 5.65), ('s', [], '2H', 3.64, 3.64), ('s', [], '3H', 2.36, 2.36)] | 10 | 6 | 10 |
10.1002_chem.201403561 | C=C1Cc2ccc(C)cc2C1=O | 28 | 28 | [0.17744355 0.12753907 0.3172978 0.17832032] | [0.17523242 0.19726564 0.88555939 0.46757815] | 1H NMR | 400 MHz | CDCl3 | 7.67 (s, 1H), 7.44-7.36 (m, 2H), 6.35-6.33 (m, 1H), 5.62-5.61 (m, 1H), 3.70 (s, 2H), 2.42 (s, 3H) | null | [('s', [], '1H', 7.67, 7.67), ('m', [], '2H', 7.44, 7.36), ('m', [], '1H', 6.35, 6.33), ('m', [], '1H', 5.62, 5.61), ('s', [], '2H', 3.7, 3.7), ('s', [], '3H', 2.42, 2.42)] | 10 | 6 | 10 |
10.1002_chem.201403561 | O(c1ccc2c(c1)C(=O)C(=C)C2)C(C)=O | 29 | 29 | [0.17771994 0.64218756 0.32752432 0.69375001] | [0.1757852 0.71250006 0.88445378 0.82343754] | 1H NMR | 400 MHz | CDCl3 | 7.57 (d, J = 2.2 Hz, 1H), 7.50 (d, J = 8.0 Hz, 1H), 7.33 (dd, J = 2.4, 8.3 Hz, 1H), 6.37 (dt, J = 0.7, 2.2 Hz, 1H), 5.66 (dt, J = 0.7, 1.8 Hz, 1H), 3.74 (s, 2H), 2.33 (s, 3H) | null | [('d', ['2.2Hz'], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '1H', 7.5, 7.5), ('dd', ['2.4Hz', '8.3Hz'], '1H', 7.33, 7.33), ('dt', ['0.7Hz', '2.2Hz'], '1H', 6.37, 6.37), ('dt', ['0.7Hz', '1.8Hz'], '1H', 5.66, 5.66), ('s', [], '2H', 3.74, 3.74), ('s', [], '3H', 2.33, 2.33)] | 10 | 6 | 10 |
10.1002_chem.201403561 | O(c1ccc2c(c1)C(=O)C(=C)C2)C(C)=O | 29 | 29 | [0.17771994 0.64218756 0.32752432 0.69375001] | [0.1757852 0.71250006 0.88445378 0.82343754] | 13C NMR | 100 MHz | CDCl3 | 192.4, 169.2, 150.2, 147.0, 143.4, 139.4, 128.5, 127.2, 119.7, 117.2, 31.2, 20.9 | null | [(192.4, None, None), (169.2, None, None), (150.2, None, None), (147.0, None, None), (143.4, None, None), (139.4, None, None), (128.5, None, None), (127.2, None, None), (119.7, None, None), (117.2, None, None), (31.2, None, None), (20.9, None, None)] | 12 | 12 | 12 |
10.1002_chem.201403561 | C=C1Cc2ccc(Br)cc2C1=O | 30 | 30 | [0.17882551 0.41328126 0.31674502 0.46484379] | [0.17523242 0.48515628 0.88390108 0.81796881] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 1.9 Hz, 1H), 7.70 (dd, J = 2.0, 8.1 Hz, 1H), 7.38 (d, J = 8.3 Hz, 1H), 6.38 (dt, J = 0.6, 2.2 Hz, 1H), 5.67 (dt, J = 0.7, 1.8 Hz, 1H), 3.70 (s, 2H) | null | [('d', ['1.9Hz'], '1H', 7.98, 7.98), ('dd', ['2.0Hz', '8.1Hz'], '1H', 7.7, 7.7), ('d', ['8.3Hz'], '1H', 7.38, 7.38), ('dt', ['0.6Hz', '2.2Hz'], '1H', 6.38, 6.38), ('dt', ['0.7Hz', '1.8Hz'], '1H', 5.67, 5.67), ('s', [], '2H', 3.7, 3.7)] | 7 | 5 | 7 |
10.1002_chem.201403561 | C=C1Cc2ccc(Br)cc2C1=O | 30 | 30 | [0.17882551 0.41328126 0.31674502 0.46484379] | [0.17523242 0.48515628 0.88390108 0.81796881] | 13C NMR | 100 MHz | CDCl3 | 191.9, 148.3, 142.9, 140.0, 137.6, 127.4, 121.8, 120.2, 31.4 | null | [(191.9, None, None), (148.3, None, None), (142.9, None, None), (140.0, None, None), (137.6, None, None), (127.4, None, None), (121.8, None, None), (120.2, None, None), (31.4, None, None)] | 10 | 10 | 9 |
10.1002_chem.201403561 | C=C1Cc2cc(Cl)ccc2C1=O | 31 | 31 | [0.17771994 0.15957033 0.31315192 0.21621095] | [0.17467963 0.23515626 0.88445378 0.53515629] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 8.1 Hz, 1H), 7.48 (s, 1H), 7.40-7.36 (m, 1H), 6.37 (dt, J = 0.6, 2.2 Hz, 1H), 5.67-5.64 (m, 1H), 3.74 (s, 2H) | null | [('d', ['8.1Hz'], '1H', 7.79, 7.79), ('s', [], '1H', 7.48, 7.48), ('m', [], '1H', 7.4, 7.36), ('dt', ['0.6Hz', '2.2Hz'], '1H', 6.37, 6.37), ('m', [], '1H', 5.67, 5.64), ('s', [], '2H', 3.74, 3.74)] | 7 | 5 | 7 |
10.1002_chem.201403561 | C=C1Cc2cc(Cl)ccc2C1=O | 31 | 31 | [0.17771994 0.15957033 0.31315192 0.21621095] | [0.17467963 0.23515626 0.88445378 0.53515629] | 13C NMR | 100 MHz | CDCl3 | 192.0, 151.3, 142.8, 141.2, 136.7, 128.4, 126.6, 125.8, 119.9, 31.6 | null | [(192.0, None, None), (151.3, None, None), (142.8, None, None), (141.2, None, None), (136.7, None, None), (128.4, None, None), (126.6, None, None), (125.8, None, None), (119.9, None, None), (31.6, None, None)] | 10 | 10 | 10 |
10.1002_chem.201403561 | C=C1Cc2cc(F)ccc2C1=O | 31 | 31 | [0.18435334 0.58398441 0.30900605 0.63945315] | [0.17633798 0.65937504 0.88445378 0.83281253] | 1H NMR | 400 MHz | CDCl3 | 7.86 (dd, J = 5.4, 8.5 Hz, 1H), 7.17-7.07 (m, 2H), 6.35 (dt, J = 0.7, 2.2 Hz, 1H), 5.64 (td, J = 0.9, 1.8 Hz, 1H), 3.75 (s, 2H) | null | [('dd', ['5.4Hz', '8.5Hz'], '1H', 7.86, 7.86), ('m', [], '2H', 7.17, 7.07), ('dt', ['0.7Hz', '2.2Hz'], '1H', 6.35, 6.35), ('td', ['0.9Hz', '1.8Hz'], '1H', 5.64, 5.64), ('s', [], '2H', 3.75, 3.75)] | 7 | 5 | 7 |
10.1002_chem.201403561 | C=C1Cc2cc(F)ccc2C1=O | 31 | 31 | [0.18435334 0.58398441 0.30900605 0.63945315] | [0.17633798 0.65937504 0.88445378 0.83281253] | 19F NMR | 400 MHz | CDCl3 | -101.9 | null | [(-101.9, None, None)] | 1 | 1 | 1 |
10.1002_chem.201403561 | C=C1Cc2ccc(F)cc2C1=O | 32 | 32 | [0.18297138 0.34921877 0.31066441 0.40000002] | [0.17467963 0.41875003 0.88445378 0.78515632] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.44 (m, 2H), 7.31 (dt, J = 2.6, 8.6 Hz, 1H), 6.37 (dt, J = 0.7, 2.2 Hz, 1H), 5.65 (dt, J = 0.7, 1.8 Hz, 1H), 3.71 (s, 2H) | null | [('m', [], '2H', 7.51, 7.44), ('dt', ['2.6Hz', '8.6Hz'], '1H', 7.31, 7.31), ('dt', ['0.7Hz', '2.2Hz'], '1H', 6.37, 6.37), ('dt', ['0.7Hz', '1.8Hz'], '1H', 5.65, 5.65), ('s', [], '2H', 3.71, 3.71)] | 7 | 5 | 7 |
10.1002_chem.201403561 | C=C1Cc2ccc(F)cc2C1=O | 32 | 32 | [0.18297138 0.34921877 0.31066441 0.40000002] | [0.17467963 0.41875003 0.88445378 0.78515632] | 19F NMR | 400 MHz | CDCl3 | -113.8 | null | [(-113.8, None, None)] | 1 | 1 | 1 |
10.1002_chem.201403561 | C=C1Cc2cc3ccccc3cc2C1=O | 33 | 33 | [0.17854912 0.12812501 0.32172008 0.17890626] | [0.17523242 0.23046877 0.88334828 0.53125004] | 1H NMR | 400 MHz | CDCl3 | 8.44 (s, 1H), 8.00 (d, J = 8.1 Hz, 1H), 7.90-7.85 (m, 2H), 7.61-7.56 (m, 1H), 7.53-7.48 (m, 1H), 6.43 (dt, J = 0.8, 2.5 Hz, 1H), 5.69 (dt, J = 0.8, 2.0 Hz, 1H), 3.96-3.93 (m, 2H) | null | [('s', [], '1H', 8.44, 8.44), ('d', ['8.1Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.9, 7.85), ('m', [], '1H', 7.61, 7.56), ('m', [], '1H', 7.53, 7.48), ('dt', ['0.8Hz', '2.5Hz'], '1H', 6.43, 6.43), ('dt', ['0.8Hz', '2.0Hz'], '1H', 5.69, 5.69), ('m', [], '2H', 3.96, 3.93)] | 10 | 8 | 10 |
10.1002_chem.201403561 | CC1=Cc2ccccc2C1=O | 34 | 34 | [0.17799634 0.41328126 0.28026131 0.46406251] | [0.17467963 0.48359379 0.88445378 0.75234376] | 1H NMR | 400 MHz | CDCl3 | 7.34 (d, J = 6.8 Hz, 1H), 7.25 (t, J = 7.5 Hz, 1H), 7.15-7.04 (m, 2H), 6.90 (d, J = 7.0 Hz, 1H), 1.85 (s, 3H) | null | [('d', ['6.8Hz'], '1H', 7.34, 7.34), ('t', ['7.5Hz'], '1H', 7.25, 7.25), ('m', [], '2H', 7.15, 7.04), ('d', ['7.0Hz'], '1H', 6.9, 6.9), ('s', [], '3H', 1.85, 1.85)] | 8 | 6 | 8 |
10.1002_chem.201403561 | CC1=Cc2c(C)cccc2C1=O | 35 | 35 | [0.17689077 0.12714844 0.27970853 0.19902345] | [0.17523242 0.21679689 0.88390108 0.5183594 ] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.24 (m, 1H), 7.21 (d, J = 7.1 Hz, 1H), 7.08 (d, J = 7.6 Hz, 1H), 7.03-6.99 (m, 1H), 2.25 (s, 3H), 1.87 (d, J = 1.8 Hz, 3H) | null | [('m', [], '1H', 7.26, 7.24), ('d', ['7.1Hz'], '1H', 7.21, 7.21), ('d', ['7.6Hz'], '1H', 7.08, 7.08), ('m', [], '1H', 7.03, 6.99), ('s', [], '3H', 2.25, 2.25), ('d', ['1.8Hz'], '3H', 1.87, 1.87)] | 10 | 6 | 10 |
10.1002_chem.201403561 | CC1=Cc2c(C)cccc2C1=O | 35 | 35 | [0.17689077 0.12714844 0.27970853 0.19902345] | [0.17523242 0.21679689 0.88390108 0.5183594 ] | 13C NMR | 100 MHz | CDCl3 | 199.1, 142.7, 141.6, 135.6, 135.4, 130.6, 130.2, 127.7, 120.3, 16.9, 10.0 | null | [(199.1, None, None), (142.7, None, None), (141.6, None, None), (135.6, None, None), (135.4, None, None), (130.6, None, None), (130.2, None, None), (127.7, None, None), (120.3, None, None), (16.9, None, None), (10.0, None, None)] | 11 | 11 | 11 |
10.1002_chem.201403561 | CC1=Cc2ccc(C)cc2C1=O | 35 | 35 | [0.17744355 0.56796877 0.31674502 0.61875006] | [0.17523242 0.63828131 0.88334828 0.81171879] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.17 (m, 1H), 7.09-7.04 (m, 2H), 6.80 (d, J = 7.3 Hz, 1H), 2.29 (s, 3H), 1.84 (d, J = 1.8 Hz, 3H) | null | [('m', [], '1H', 7.18, 7.17), ('m', [], '2H', 7.09, 7.04), ('d', ['7.3Hz'], '1H', 6.8, 6.8), ('s', [], '3H', 2.29, 2.29), ('d', ['1.8Hz'], '3H', 1.84, 1.84)] | 10 | 6 | 10 |
10.1002_chem.201403561 | CC1=Cc2ccc(C)cc2C1=O | 35 | 35 | [0.17744355 0.56796877 0.31674502 0.61875006] | [0.17523242 0.63828131 0.88334828 0.81171879] | 13C NMR | 100 MHz | CDCl3 | 199.1, 143.5, 142.0, 137.8, 135.4, 133.5, 131.0, 123.7, 120.8, 21.2, 9.9 | null | [(199.1, None, None), (143.5, None, None), (142.0, None, None), (137.8, None, None), (135.4, None, None), (133.5, None, None), (131.0, None, None), (123.7, None, None), (120.8, None, None), (21.2, None, None), (9.9, None, None)] | 11 | 11 | 11 |
10.1002_chem.201403561 | CC1=Cc2cc(F)ccc2C1=O | 36 | 36 | [0.17882551 0.67812501 0.30568935 0.73281251] | [0.17689077 0.75234376 0.88390108 0.83125004] | 1H NMR | 400 MHz | CDCl3 | 7.35 (dd, J = 5.2, 7.9 Hz, 1H), 7.06-7.03 (m, 1H), 6.75 (ddd, J = 1.9, 7.8, 9.5 Hz, 1H), 6.66 (dd, J = 2.3, 8.1 Hz, 1H), 1.88 (d, J = 1.8 Hz, 3H) | null | [('dd', ['5.2Hz', '7.9Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.06, 7.03), ('ddd', ['1.9Hz', '7.8Hz', '9.5Hz'], '1H', 6.75, 6.75), ('dd', ['2.3Hz', '8.1Hz'], '1H', 6.66, 6.66), ('d', ['1.8Hz'], '3H', 1.88, 1.88)] | 7 | 5 | 7 |
10.1002_chem.201403561 | CC1=Cc2cc3ccccc3cc2C1=O | 38 | 38 | [0.17827273 0.22187501 0.32310204 0.27343752] | [0.17523242 0.29257815 0.88334828 0.625 ] | 1H NMR | 400 MHz | CDCl3 | 7.84 (s, 1H), 7.80 (d, J = 7.9 Hz, 1H), 7.70 (d, J = 8.2 Hz, 1H), 7.49 (ddd, J = 1.3, 7.0, 8.1 Hz, 1H), 7.41 (ddd, J = 1.3, 7.0, 8.1 Hz, 1H), 7.36-7.33 (m, 1H), 7.24 (s, 1H), 1.96 (d, J = 1.5 Hz, 3H) | null | [('s', [], '1H', 7.84, 7.84), ('d', ['7.9Hz'], '1H', 7.8, 7.8), ('d', ['8.2Hz'], '1H', 7.7, 7.7), ('ddd', ['1.3Hz', '7.0Hz', '8.1Hz'], '1H', 7.49, 7.49), ('ddd', ['1.3Hz', '7.0Hz', '8.1Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.36, 7.33), ('s', [], '1H', 7.24, 7.24), ('d', ['1.5Hz'], '3H', 1.96, 1.96)] | 10 | 8 | 10 |
10.1002_chem.201403561 | CC1=Cc2cc3ccccc3cc2C1=O | 38 | 38 | [0.17827273 0.22187501 0.32310204 0.27343752] | [0.17523242 0.29257815 0.88334828 0.625 ] | 13C NMR | 100 MHz | CDCl3 | 197.1, 144.6, 140.6, 139.5, 136.5, 133.2, 130.8, 130.4, 128.8, 128.7, 126.7, 124.0, 10.5 | null | [(197.1, None, None), (144.6, None, None), (140.6, None, None), (139.5, None, None), (136.5, None, None), (133.2, None, None), (130.8, None, None), (130.4, None, None), (128.8, None, None), (128.7, None, None), (126.7, None, None), (124.0, None, None), (10.5, None, None)] | 14 | 14 | 13 |
10.1002_chem.201403561 | O(c1ccc2c(c1)C(=O)C(C)=C2)C(C)=O | 38 | 38 | [0.17689077 0.67421876 0.32724791 0.72500001] | [0.17467963 0.74453126 0.88445378 0.82265626] | 1H NMR | 400 MHz | CDCl3 | 7.13-7.09 (m, 2H), 6.98-6.95 (m, 1H), 6.93-6.90 (m, 1H), 2.27 (s, 3H), 1.86 (d, J = 1.8 Hz, 3H) | null | [('m', [], '2H', 7.13, 7.09), ('m', [], '1H', 6.98, 6.95), ('m', [], '1H', 6.93, 6.9), ('s', [], '3H', 2.27, 2.27), ('d', ['1.8Hz'], '3H', 1.86, 1.86)] | 10 | 6 | 10 |
10.1002_chem.201403561 | O=C1C2=C(CCCC2)c2ccccc21 | 39 | 39 | [0.17771994 0.38164065 0.29573926 0.44257813] | [0.17523242 0.46015626 0.88445378 0.76250003] | 1H NMR | 400 MHz | CDCl3 | 7.35 (d, J = 6.9 Hz, 1H), 7.29 (ddd, J = 1.0, 7.1, 7.9 Hz, 1H), 7.14 (t, J = 7.4 Hz, 1H), 6.93 (d, J = 7.2 Hz, 1H), 2.43 (ddd, J = 2.9, 5.9, 8.8 Hz, 2H), 2.23 (ddd, J = 2.8, 5.9, 8.9 Hz, 2H), 1.85-1.78 (m, 2H), 1.76-1.68 (m, 2H) | null | [('d', ['6.9Hz'], '1H', 7.35, 7.35), ('ddd', ['1.0Hz', '7.1Hz', '7.9Hz'], '1H', 7.29, 7.29), ('t', ['7.4Hz'], '1H', 7.14, 7.14), ('d', ['7.2Hz'], '1H', 6.93, 6.93), ('ddd', ['2.9Hz', '5.9Hz', '8.8Hz'], '2H', 2.43, 2.43), ('ddd', ['2.8Hz', '5.9Hz', '8.9Hz'], '2H', 2.23, 2.23), ('m', [], '2H', 1.85, 1.78), ('m', [], '2H'... | 12 | 8 | 12 |
10.1002_chem.201403561 | CCc1sc(CC)c2c1C=C(C)C2=O | 40 | 40 | [0.17771994 0.57695315 0.29629204 0.65039062] | [0.17523242 0.66953131 0.88445378 0.81171879] | 1H NMR | 400 MHz | CDCl3 | 7.00 (q, J = 1.6 Hz, 1H), 2.90 (q, J = 7.5 Hz, 2H), 2.64 (q, J = 7.5 Hz, 2H), 1.82 (d, J = 1.7 Hz, 3H), 1.29-1.22 (m, 6H) | null | [('q', ['1.6Hz'], '1H', 7.0, 7.0), ('q', ['7.5Hz'], '2H', 2.9, 2.9), ('q', ['7.5Hz'], '2H', 2.64, 2.64), ('d', ['1.7Hz'], '3H', 1.82, 1.82), ('m', [], '6H', 1.29, 1.22)] | 14 | 6 | 14 |
10.1002_chem.201403561 | CCc1sc(CC)c2c1C=C(C)C2=O | 40 | 40 | [0.17771994 0.57695315 0.29629204 0.65039062] | [0.17523242 0.66953131 0.88445378 0.81171879] | 13C NMR | 125 MHz | CDCl3 | 190.9, 150.3, 143.8, 140.4, 137.8, 134.9, 133.7, 21.9, 21.5, 15.6, 14.9, 10.9 | null | [(190.9, None, None), (150.3, None, None), (143.8, None, None), (140.4, None, None), (137.8, None, None), (134.9, None, None), (133.7, None, None), (21.9, None, None), (21.5, None, None), (15.6, None, None), (14.9, None, None), (10.9, None, None)] | 12 | 12 | 12 |
10.1002_chem.201403561 | Cc1ccc(S(=O)(=O)n2c3c(c4c(OC(=O)C)cccc24)cccc3)cc1 | 41 | 41 | [0.17799634 0.35000001 0.29104058 0.42265628] | [0.17523242 0.44140629 0.88445378 0.80546878] | 1H NMR | 400 MHz | CDCl3 | 8.35 (td, J = 0.8, 8.5 Hz, 1H), 8.23 (dd, J = 0.7, 8.4 Hz, 1H), 7.93-7.90 (m, 1H), 7.71 (d, J = 8.6 Hz, 2H), 7.53-7.45 (m, 2H), 7.3616 (dt, J = 0.8, 7.6 Hz, 1H), 7.18 (dd, J = 0.8, 8.0 Hz, 1H), 7.12 (d, J = 8.1 Hz, 2H), 2.48 (s, 3H), 2.28 (s, 3H) | null | [('td', ['0.8Hz', '8.5Hz'], '1H', 8.35, 8.35), ('dd', ['0.7Hz', '8.4Hz'], '1H', 8.23, 8.23), ('m', [], '1H', 7.93, 7.9), ('d', ['8.6Hz'], '2H', 7.71, 7.71), ('m', [], '2H', 7.53, 7.45), ('dt', ['0.8Hz', '7.6Hz'], '1H', 7.36, 7.36), ('dd', ['0.8Hz', '8.0Hz'], '1H', 7.18, 7.18), ('d', ['8.1Hz'], '2H', 7.12, 7.12), ('s', ... | 17 | 11 | 17 |
10.1002_chem.201403561 | Cc1ccc(S(=O)(=O)n2c3c(c4c(OC(=O)C)cccc24)cccc3)cc1 | 41 | 41 | [0.17799634 0.35000001 0.29104058 0.42265628] | [0.17523242 0.44140629 0.88445378 0.80546878] | 13C NMR | 100 MHz | CDCl3 | 168.6, 145.4, 145.1, 139.8, 138.3, 134.9, 129.8, 127.5, 126.5, 124.2, 124.1, 122.2, 118.6, 117.3, 114.9, 112.5, 21.5, 21.3 | null | [(168.6, None, None), (145.4, None, None), (145.1, None, None), (139.8, None, None), (138.3, None, None), (134.9, None, None), (129.8, None, None), (127.5, None, None), (126.5, None, None), (124.2, None, None), (124.1, None, None), (122.2, None, None), (118.6, None, None), (117.3, None, None), (114.9, None, None), (112... | 21 | 19 | 18 |
10.1002_chem.201403561 | O=Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1 | 43 | 42 | [0.17785814 0.35000001 0.35820379 0.44765626] | [0.1757852 0.65625 0.88445378 0.83125004] | 1H NMR | 400 MHz | CDCl3 | 7.87 (d, J = 7.8 Hz, 1H), 7.77 (s, 2H), 7.76 (s, 2H), 7.66 (dt, J = 1.2, 7.4 Hz, 1H), 7.62-7.58 (m, 2H), 7.48-7.42 (m, 1H), 7.45 (t, J = 7.5 Hz, 1H), 4.06 (s, 2H) | null | [('d', ['7.8Hz'], '1H', 7.87, 7.87), ('s', [], '2H', 7.77, 7.77), ('s', [], '2H', 7.76, 7.76), ('dt', ['1.2Hz', '7.4Hz'], '1H', 7.66, 7.66), ('m', [], '2H', 7.62, 7.58), ('m', [], '1H', 7.48, 7.42), ('t', ['7.5Hz'], '1H', 7.45, 7.45), ('s', [], '2H', 4.06, 4.06)] | 12 | 9 | 12 |
10.1002_chem.201403561 | COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(O)c(C)c1)C2 | 44 | 44 | [0.17827273 0.59296879 0.39054165 0.68984376] | [0.17523242 0.70781253 0.88334828 0.81875001] | 1H NMR | 500 MHz | CD3COCD3 | 7.39 (s, 2H), 7.36 (t, J = 1.9 Hz, 1H), 7.22 (s, 1H), 7.21 (s, 1H), 3.97 (d, J = 1.6 Hz, 2H), 3.96 (s, 3H), 3.90 (s, 3H), 2.36 (s, 6H) | null | [('s', [], '2H', 7.39, 7.39), ('t', ['1.9Hz'], '1H', 7.36, 7.36), ('s', [], '1H', 7.22, 7.22), ('s', [], '1H', 7.21, 7.21), ('d', ['1.6Hz'], '2H', 3.97, 3.97), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 3.9, 3.9), ('s', [], '6H', 2.36, 2.36)] | 20 | 9 | 19 |
10.1002_chem.201403561 | COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(O)c(C)c1)C2 | 44 | 44 | [0.17827273 0.59296879 0.39054165 0.68984376] | [0.17523242 0.70781253 0.88334828 0.81875001] | 13C NMR | 125 MHz | CD3COCD3 | 192.9, 156.6, 156.1, 151.0, 145.7, 134.0, 132.7, 132.4, 128.3, 125.5, 108.9, 105.7, 56.6, 56.4, 32.9, 16.8 | null | [(192.9, None, None), (156.6, None, None), (156.1, None, None), (151.0, None, None), (145.7, None, None), (134.0, None, None), (132.7, None, None), (132.4, None, None), (128.3, None, None), (125.5, None, None), (108.9, None, None), (105.7, None, None), (56.6, None, None), (56.4, None, None), (32.9, None, None), (16.8, ... | 20 | 17 | 16 |
10.1002_chem.201403561 | O=C1/C(=C/c2ccc3ccccc3c2)Cc2ccccc21 | 45 | 45 | [0.17785814 0.41328126 0.36373163 0.50703129] | [0.17467963 0.52578126 0.88334828 0.82656251] | 1H NMR | 400 MHz | CDCl3 | 8.14 (s, 1H), 7.97-7.88 (m, 3H), 7.88-7.82 (m, 2H), 7.79 (dd, J = 1.6, 8.5 Hz, 1H), 7.67-7.58 (m, 2H), 7.56-7.52 (m, 2H), 7.44 (t, J = 7.4 Hz, 1H), 4.15 (s, 2H) | null | [('s', [], '1H', 8.14, 8.14), ('m', [], '3H', 7.97, 7.88), ('m', [], '2H', 7.88, 7.82), ('dd', ['1.6Hz', '8.5Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.67, 7.58), ('m', [], '2H', 7.56, 7.52), ('t', ['7.4Hz'], '1H', 7.44, 7.44), ('s', [], '2H', 4.15, 4.15)] | 14 | 13 | 14 |
10.1002_chem.201403561 | COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3)cc1)C2.[Br-] | 48 | 48 | [0.18241861 0.28710939 0.44499081 0.39257816] | [0.17523242 0.47578129 0.88390108 0.80859382] | 1H NMR | 400 MHz | DMSO-d6 | 9.26 (d, J = 6.6 Hz, 2H), 8.40 (d, J = 6.9, 2H), 7.58-7.56 (m, 3H), 7.49-7.43 (m, 3H), 7.27 (s, 1H), 7.19 (s, 1H), 5.87 (s, 2H), 4.17 (s, 2H), 3.93 (s, 3H), 3.84 (s, 3H) | null | [('d', ['6.6Hz'], '2H', 9.26, 9.26), ('d', "['6.9Hz']", '2H', 8.4, 8.4), ('m', [], '3H', 7.58, 7.56), ('m', [], '3H', 7.49, 7.43), ('s', [], '1H', 7.27, 7.27), ('s', [], '1H', 7.19, 7.19), ('s', [], '2H', 5.87, 5.87), ('s', [], '2H', 4.17, 4.17), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.84, 3.84)] | 22 | 12 | 22 |
10.1002_chem.201403561 | COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3)cc1)C2.[Br-] | 48 | 48 | [0.18241861 0.28710939 0.44499081 0.39257816] | [0.17523242 0.47578129 0.88390108 0.80859382] | 13C NMR | 100 MHz | DMSO-d6 | 190.7, 156.4, 151.2, 149.7, 146.5, 145.8, 144.6, 134.4, 129.3, 129.34, 129.30, 129.2, 128.7, 128.1, 124.8, 107.9, 104.8, 62.8, 56.2, 55.8, 31.4 | null | [(190.7, None, None), (156.4, None, None), (151.2, None, None), (149.7, None, None), (146.5, None, None), (145.8, None, None), (144.6, None, None), (134.4, None, None), (129.3, None, None), (129.34, None, None), (129.3, None, None), (129.2, None, None), (128.7, None, None), (128.1, None, None), (124.8, None, None), (10... | 24 | 20 | 21 |
10.1002_chem.201403561 | COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 | 49 | 49 | [0.17771994 0.16044923 0.43918662 0.26757814] | [0.17467963 0.35078126 0.88445378 0.77968751] | 1H NMR | 500 MHz | DMSO-d6 | 7.31-7.27 (m, 4H), 7.24-7.21 (m, 1H), 7.06 (s, 1H), 7.04 (s, 1H), 3.85 (s, 3H), 3.78 (s, 3H), 3.42 (s, 2H), 3.20 (dd, J = 7.9, 17.5 Hz, 1H), 2.78 (t, J = 12.1 Hz, 2H), 2.65-2.60 (m, 2H), 1.90 (dt, J = 1.8, 11.7 Hz, 2H), 1.73-1.67 (m, 2H), 1.59 (d, J = 12.6 Hz, 1H), 1.42 (m, 1H), 1.25-1.09 (m, 3H) | null | [('m', [], '4H', 7.31, 7.27), ('m', [], '1H', 7.24, 7.21), ('s', [], '1H', 7.06, 7.06), ('s', [], '1H', 7.04, 7.04), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.78, 3.78), ('s', [], '2H', 3.42, 3.42), ('dd', ['7.9Hz', '17.5Hz'], '1H', 3.2, 3.2), ('t', ['12.1Hz'], '2H', 2.78, 2.78), ('m', [], '2H', 2.65, 2.6), ('dt',... | 29 | 14 | 29 |
10.1002_chem.201403561 | COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 | 49 | 49 | [0.17771994 0.16044923 0.43918662 0.26757814] | [0.17467963 0.35078126 0.88445378 0.77968751] | 13C NMR | 125 MHz | DMSO-d6 | 207.0, 155.7, 149.6, 149.1, 139.1, 129.2, 128.9, 128.5, 127.2, 108.6, 104.4, 62.9, 56.4, 56.0, 53.7, 45.2, 38.7, 34.4, 33.1, 31.9 | null | [(207.0, None, None), (155.7, None, None), (149.6, None, None), (149.1, None, None), (139.1, None, None), (129.2, None, None), (128.9, None, None), (128.5, None, None), (127.2, None, None), (108.6, None, None), (104.4, None, None), (62.9, None, None), (56.4, None, None), (56.0, None, None), (53.7, None, None), (45.2, N... | 24 | 20 | 20 |
10.1039_d3cc05531k | Cc1ccc(/C=C/CO)cc1 | 2 | 2 | [0.15216403 0.12929688 0.3322202 0.17421876] | [0.1474693 0.19550782 0.84891508 0.29355471] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.06 (m, 2H), 6.97 (d, J = 8.0 Hz, 2H), 6.41 (m, 1H), 6.15 (m, 1H), 4.12 (m, 2H), 2.83 (s, 1H), 2.20 (s, 3H) | null | [('m', [], '2H', 7.2, 7.06), ('d', ['8.0Hz'], '2H', 6.97, 6.97), ('m', [], '1H', 6.41, 6.41), ('m', [], '1H', 6.15, 6.15), ('m', [], '2H', 4.12, 4.12), ('s', [], '1H', 2.83, 2.83), ('s', [], '3H', 2.2, 2.2)] | 12 | 7 | 12 |
10.1039_d3cc05531k | Cc1cccc(/C=C/CO)c1 | 2 | 2 | [0.15741106 0.36484377 0.33304866 0.41132813] | [0.14802163 0.43593751 0.84725811 0.53437504] | 1H NMR | 400 MHz | CDCl3 | 7.14-6.99 (m, 3H), 6.92 (m, 1H), 6.41 (d, J = 16.0 Hz, 1H), 6.18 (m, 1H), 4.13 (m, 2H), 2.94 (s, 1H), 2.19 (s, 3H) | null | [('m', [], '3H', 7.14, 6.99), ('m', [], '1H', 6.92, 6.92), ('d', ['16.0Hz'], '1H', 6.41, 6.41), ('m', [], '1H', 6.18, 6.18), ('m', [], '2H', 4.13, 4.13), ('s', [], '1H', 2.94, 2.94), ('s', [], '3H', 2.19, 2.19)] | 12 | 9 | 12 |
10.1039_d3cc05531k | Cc1ccccc1/C=C/CO | 2 | 2 | [0.16459122 0.60312502 0.33746722 0.65312503] | [0.14691699 0.67734381 0.84781045 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 7.40 (m, 1H), 7.18-7.07 (m, 3H), 6.78 (m, 1H), 6.20 (m, 1H), 4.28 (m, 2H), 2.56 (s, 1H), 2.31 (s, 3H) | null | [('m', [], '1H', 7.4, 7.4), ('m', [], '3H', 7.18, 7.07), ('m', [], '1H', 6.78, 6.78), ('m', [], '1H', 6.2, 6.2), ('m', [], '2H', 4.28, 4.28), ('s', [], '1H', 2.56, 2.56), ('s', [], '3H', 2.31, 2.31)] | 12 | 9 | 12 |
10.1039_d3cc05531k | COc1ccc(/C=C/CO)cc1 | 3 | 3 | [0.15754914 0.12636719 0.35735072 0.17753907] | [0.14802163 0.19570314 0.84836274 0.29335939] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.18 (m, 2H), 6.87-6.72 (m, 2H), 6.47 (m, 1H), 6.16 (m, 1H), 4.21 (m, 2H), 3.73 (s, 3H), 3.25 (s, 1H) | null | [('m', [], '2H', 7.32, 7.18), ('m', [], '2H', 6.87, 6.72), ('m', [], '1H', 6.47, 6.47), ('m', [], '1H', 6.16, 6.16), ('m', [], '2H', 4.21, 4.21), ('s', [], '3H', 3.73, 3.73), ('s', [], '1H', 3.25, 3.25)] | 12 | 7 | 12 |
10.1039_d3cc05531k | COc1ccccc1/C=C/CO | 3 | 3 | [0.16127729 0.36484377 0.33857185 0.41835939] | [0.14802163 0.43632815 0.84946742 0.56132815] | 1H NMR | 400 MHz | CDCl3 | 7.35 (m, 1H), 7.18-7.10 (m, 1H), 6.94-6.79 (m, 2H), 6.75 (m, 1H), 6.30 (m, 1H), 4.23 (m, 2H), 3.68 (s, 3H), 3.59 (s, 1H) | null | [('m', [], '1H', 7.35, 7.35), ('m', [], '1H', 7.18, 7.1), ('m', [], '2H', 6.94, 6.79), ('m', [], '1H', 6.75, 6.75), ('m', [], '1H', 6.3, 6.3), ('m', [], '2H', 4.23, 4.23), ('s', [], '3H', 3.68, 3.68), ('s', [], '1H', 3.59, 3.59)] | 12 | 9 | 12 |
10.1039_d3cc05531k | OC/C=C/c1ccc(F)cc1 | 3 | 3 | [0.15464947 0.61250004 0.3424381 0.66718754] | [0.14802163 0.68671879 0.84836274 0.81093751] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.18 (m, 2H), 7.11-6.88 (m, 2H), 6.54 (d, J = 16.0 Hz, 1H), 6.24 (m, 1H), 4.41-4.13 (m, 2H), 2.62 (s, 1H) | null | [('m', [], '2H', 7.43, 7.18), ('m', [], '2H', 7.11, 6.88), ('d', ['16.0Hz'], '1H', 6.54, 6.54), ('m', [], '1H', 6.24, 6.24), ('m', [], '2H', 4.41, 4.13), ('s', [], '1H', 2.62, 2.62)] | 9 | 6 | 9 |
10.1039_d3cc05531k | OC/C=C/c1ccc(Cl)cc1 | 4 | 4 | [0.15464947 0.09892578 0.34464739 0.14931641] | [0.14691699 0.16757813 0.84836274 0.26562502] | 1H NMR | 400 MHz | CDCl3 | 7.08 (m, 4H), 6.35 (d, J = 16.0 Hz, 1H), 6.12 (m, 1H), 4.12 (m, 2H), 3.48 (s, 1H) | null | [('m', [], '4H', 7.08, 7.08), ('d', ['16.0Hz'], '1H', 6.35, 6.35), ('m', [], '1H', 6.12, 6.12), ('m', [], '2H', 4.12, 4.12), ('s', [], '1H', 3.48, 3.48)] | 9 | 6 | 9 |
10.1039_d3cc05531k | OC/C=C/c1ccccc1Cl | 4 | 4 | [0.15962033 0.34023439 0.30902276 0.3855469 ] | [0.14802163 0.40859376 0.84836274 0.53281252] | 1H NMR | 400 MHz | CDCl3 | 7.33 (m, 1H), 7.22-7.13 (m, 1H), 7.08-6.93 (m, 2H), 6.85 (m, 1H), 6.17 (m, 1H), 4.18 (m, 2H), 3.38 (s, 1H) | null | [('m', [], '1H', 7.33, 7.33), ('m', [], '1H', 7.22, 7.13), ('m', [], '2H', 7.08, 6.93), ('m', [], '1H', 6.85, 6.85), ('m', [], '1H', 6.17, 6.17), ('m', [], '2H', 4.18, 4.18), ('s', [], '1H', 3.38, 3.38)] | 9 | 8 | 9 |
10.1039_d3cc05531k | OC/C=C/c1ccc(Br)cc1 | 4 | 4 | [0.15741106 0.60234378 0.34354273 0.65703128] | [0.14802163 0.67734381 0.84836274 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 7.28 (d, J = 8.0 Hz, 2H), 7.04 (d, J = 8.0 Hz, 2H), 6.37 (d, J = 16.0 Hz, 1H), 6.17 (m, 1H), 4.15 (m, 2H), 3.06 (s, 1H) | null | [('d', ['8.0Hz'], '2H', 7.28, 7.28), ('d', ['8.0Hz'], '2H', 7.04, 7.04), ('d', ['16.0Hz'], '1H', 6.37, 6.37), ('m', [], '1H', 6.17, 6.17), ('m', [], '2H', 4.15, 4.15), ('s', [], '1H', 3.06, 3.06)] | 9 | 6 | 9 |
10.1039_d3cc05531k | OC/C=C/c1cccc(C(F)(F)F)c1 | 4 | 5 | [0.15754914 0.84453128 0.34851361 0.88984379] | [0.14857395 0.09389649 0.84836274 0.21933594] | 1H NMR | 400 MHz | CDCl3 | 7.42 (s, 1H), 7.31 (m, 2H), 7.20 (m, 1H), 6.46 (d, J = 16.0 Hz, 1H), 6.33-6.14 (m, 1H), 4.26-4.05 (m, 2H), 3.68-3.26 (m, 1H) | null | [('s', [], '1H', 7.42, 7.42), ('m', [], '2H', 7.31, 7.31), ('m', [], '1H', 7.2, 7.2), ('d', ['16.0Hz'], '1H', 6.46, 6.46), ('m', [], '1H', 6.33, 6.14), ('m', [], '2H', 4.26, 4.05), ('m', [], '1H', 3.68, 3.26)] | 9 | 8 | 9 |
10.1039_d3cc05531k | OC/C=C/c1ccco1 | 5 | 5 | [0.15713489 0.29101564 0.30432805 0.33632814] | [0.14802163 0.3621094 0.84836274 0.4605469 ] | 1H NMR | 400 MHz | CDCl3 | 7.32 (m, 1H), 6.40 (m, 1H), 6.34 (m, 1H), 6.30-6.16 (m, 2H), 4.23 (m, 2H), 3.16-2.92 (m, 1H) | null | [('m', [], '1H', 7.32, 7.32), ('m', [], '1H', 6.4, 6.4), ('m', [], '1H', 6.34, 6.34), ('m', [], '2H', 6.3, 6.16), ('m', [], '2H', 4.23, 4.23), ('m', [], '1H', 3.16, 2.92)] | 8 | 7 | 8 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1ccccc1)c1ccccc1 | 6 | 6 | [0.15685874 0.16015625 0.39490845 0.25039064] | [0.1474693 0.26914065 0.83345013 0.34023439] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.65 (m, 2H), 7.57-7.16 (m, 13H), 6.95 (t, J = 7.2 Hz, 1H), 6.52-6.40 (m, 1H), 6.31-6.22 (m, 1H), 4.71 (dd, J = 4.0, 2.0 Hz, 2H) | null | [('m', [], '2H', 7.72, 7.65), ('m', [], '13H', 7.57, 7.16), ('t', ['7.2Hz'], '1H', 6.95, 6.95), ('m', [], '1H', 6.52, 6.4), ('m', [], '1H', 6.31, 6.22), ('dd', ['4.0Hz', '2.0Hz'], '2H', 4.71, 4.71)] | 20 | 13 | 20 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1ccccc1)c1ccccc1 | 6 | 6 | [0.15685874 0.16015625 0.39490845 0.25039064] | [0.1474693 0.26914065 0.83345013 0.34023439] | 13C NMR | 101 MHz | CDCl3 | 147.6, 136.6, 136.3, 132.4, 131.3, 129.1, 128.6, 127.9, 127.7, 126.4, 126.2, 121.7, 120.7, 114.9, 48.5 | null | [(147.6, None, None), (136.6, None, None), (136.3, None, None), (132.4, None, None), (131.3, None, None), (129.1, None, None), (128.6, None, None), (127.9, None, None), (127.7, None, None), (126.4, None, None), (126.2, None, None), (121.7, None, None), (120.7, None, None), (114.9, None, None), (48.5, None, None)] | 22 | 16 | 15 |
10.1039_d3cc05531k | Cc1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 7 | 7 | [0.15520178 0.13203126 0.41258267 0.22109376] | [0.14802163 0.25078126 0.83289784 0.32187502] | 1H NMR | 400 MHz | CDCl3 | 7.57 (d, J = 8.0 Hz, 2H), 7.45 (s, 1H), 7.43-7.36 (m, 2H), 7.35-7.27 (m, 4H), 7.23 (t, J = 7.2 Hz, 2H), 7.20-7.09 (m, 3H), 6.92 (t, J = 7.2 Hz, 1H), 6.46-6.37 (m,1H), 6.26-6.16 (m,1H), 4.69-4.53 (m, 2H), 2.32 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.57, 7.57), ('s', [], '1H', 7.45, 7.45), ('m', [], '2H', 7.43, 7.36), ('m', [], '4H', 7.35, 7.27), ('t', ['7.2Hz'], '2H', 7.23, 7.23), ('m', [], '3H', 7.2, 7.09), ('t', ['7.2Hz'], '1H', 6.92, 6.92), ('m', [], '1H', 6.46, 6.37), ('m', [], '1H', 6.26, 6.16), ('m', [], '2H', 4.69, 4.53), ('s', [],... | 22 | 13 | 22 |
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