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_anie.201105611 | CCCCN(c1ccccc1)S(=O)(=O)c1ccccn1 | 3 | 3 | [0.14496751 0.26953127 0.25027279 0.33906251] | [0.16196561 0.24726563 0.85902577 0.36914066] | 13C NMR | not_known | not_known | 157.3, 150.0, 138.9, 137.7, 129.2 (2C), 129.1 (2C), 128.0, 126.6, 123.2, 52.4, 0.8, 19.6, 13.7 | null | [(157.3, None, None), (150.0, None, None), (138.9, None, None), (137.7, None, None), (129.2, None, None), (129.1, None, None), (128.0, None, None), (126.6, None, None), (123.2, None, None), (52.4, None, None), (0.8, None, None), (19.6, None, None), (13.7, None, None)] | 15 | 13 | 13 |
10.1002_anie.201105611 | CN(c1ccc(F)cc1)S(=O)(=O)c1ccccn1 | 3 | 3 | [0.1453821 0.69921882 0.25345131 0.78828129] | [0.14206539 0.80312501 0.28634192 0.81562504] | 1H NMR | not_known | not_known | 8.73 (d, J= 4.1 Hz, 1H), 7.81 (dt, J= 1.7, 7.7 Hz, 1H), 7.70 (d, J= 7.7 Hz, 1H), 7.49 (m, 1H), 7.18-7.14 (m, 2H), 6.93 (m, 2H), 3.44 (s, 3H) | null | [('d', ['4.1Hz'], '1H', 8.73, 8.73), ('dt', ['1.7Hz', '7.7Hz'], '1H', 7.81, 7.81), ('d', ['7.7Hz'], '1H', 7.7, 7.7), ('m', [], '1H', 7.49, 7.49), ('m', [], '2H', 7.18, 7.14), ('m', [], '2H', 6.93, 6.93), ('s', [], '3H', 3.44, 3.44)] | 11 | 7 | 11 |
10.1002_anie.201105611 | CN(c1ccc(F)cc1)S(=O)(=O)c1ccccn1 | 3 | 3 | [0.1453821 0.69921882 0.25345131 0.78828129] | [0.14206539 0.80312501 0.28634192 0.81562504] | 13C NMR | not_known | not_known | 163.2, 159.9, 156.7, 150.1, 137.8, 137.1 (d, J= 3.3 Hz), 129.1 (d, J= 8.8 Hz), 126.8, 123.3, 115.8 (d, J= 22.5 Hz), 40.2 | null | [(163.2, None, None), (159.9, None, None), (156.7, None, None), (150.1, None, None), (137.8, None, None), (137.1, 'd', 3.3), (129.1, 'd', 8.8), (126.8, None, None), (123.3, None, None), (115.8, 'd', 22.5), (40.2, None, None)] | 12 | 10 | 11 |
10.1002_anie.201105611 | C(c1ccc(N(C)S(c2ccccn2)(=O)=O)cc1)(F)(F)F | 4 | 4 | [0.14510571 0.11757813 0.25345131 0.21015626] | [0.26644172 0.09160156 0.85902577 0.21191408] | 1H NMR | not_known | not_known | 8.72 (d, J= 4.7 Hz, 1H), 7.85 (dt, J= 1.5, 7.8 Hz, 1H), 7.78 (d, J= 7.8 Hz, 1H), 7.56-7.48 (m, 3H), 7.40 (d, J= 8.4 Hz, 2H), 3.50 (s, 3H) | null | [('d', ['4.7Hz'], '1H', 8.72, 8.72), ('dt', ['1.5Hz', '7.8Hz'], '1H', 7.85, 7.85), ('d', ['7.8Hz'], '1H', 7.78, 7.78), ('m', [], '3H', 7.56, 7.48), ('d', ['8.4Hz'], '2H', 7.4, 7.4), ('s', [], '3H', 3.5, 3.5)] | 11 | 7 | 11 |
10.1002_anie.201105611 | C(c1ccc(N(C)S(c2ccccn2)(=O)=O)cc1)(F)(F)F | 4 | 4 | [0.14510571 0.11757813 0.25345131 0.21015626] | [0.26644172 0.09160156 0.85902577 0.21191408] | 13C NMR | not_known | not_known | 156.6, 150.0, 144.6, 137.9, 126.9, 126.5 (2C), 126.2, 126.1 (2C), 126.0, 123.1, 39.4 | null | [(156.6, None, None), (150.0, None, None), (144.6, None, None), (137.9, None, None), (126.9, None, None), (126.5, None, None), (126.2, None, None), (126.1, None, None), (126.0, None, None), (123.1, None, None), (39.4, None, None)] | 13 | 11 | 11 |
10.1002_anie.201105611 | CN(c1cccc2ccccc12)S(=O)(=O)c1ccccn1 | 4 | 4 | [0.1453821 0.67421876 0.27473347 0.74453126] | [0.14040704 0.65390631 0.85902577 0.79453131] | 1H NMR | not_known | not_known | 8.77 (d, J= 4.2 Hz, 1H), 8.12 (d, J= 7.7 Hz, 1H), 7.83-7.68 (m, 4H), 7.50-7.40 (m, 3H), 7.2 (t, J= 7.5 Hz, 1H), 6.99 (d, J= 8.2 Hz, 1H), 3.51 (s, 3H) | null | [('d', ['4.2Hz'], '1H', 8.77, 8.77), ('d', ['7.7Hz'], '1H', 8.12, 8.12), ('m', [], '4H', 7.83, 7.68), ('m', [], '3H', 7.5, 7.4), ('t', ['7.5Hz'], '1H', 7.2, 7.2), ('d', ['8.2Hz'], '1H', 6.99, 6.99), ('s', [], '3H', 3.51, 3.51)] | 14 | 12 | 14 |
10.1002_anie.201105611 | CN(c1cccc2ccccc12)S(=O)(=O)c1ccccn1 | 4 | 4 | [0.1453821 0.67421876 0.27473347 0.74453126] | [0.14040704 0.65390631 0.85902577 0.79453131] | 13C NMR | not_known | not_known | 157.6, 150.2, 137.9 (2C), 134.7, 132.8, 129.0, 128.1, 127.0, 126.7, 126.6, 125.9, 125.5, 123.6, 123.2, 41.3 | null | [(157.6, None, None), (150.2, None, None), (137.9, None, None), (134.7, None, None), (132.8, None, None), (129.0, None, None), (128.1, None, None), (127.0, None, None), (126.7, None, None), (126.6, None, None), (125.9, None, None), (125.5, None, None), (123.6, None, None), (123.2, None, None), (41.3, None, None)] | 16 | 16 | 15 |
10.1002_anie.201105611 | CN(c1ccccc1Br)S(=O)(=O)c1ccccn1 | 5 | 5 | [0.14510571 0.34257815 0.26837645 0.41250001] | [0.13874869 0.29687502 0.85957857 0.43906252] | 1H NMR | not_known | not_known | 8.87 (d, J= 4.1 Hz, 1H), 8.16 (d, J= 7.9 Hz, 1H), 8.09 (dt, J= 1.6, 7.5 Hz, 1H), 7.74 (m, 1H), 7.45 (dd, J= 1.2, 7.8 Hz, 1H), 7.24 (dt, J= 1.3, 8.3 Hz, 1H), 6.67 (d, J= 8.1 Hz, 1H), 6.51 (dt, J= 1.3, 7.5 Hz, 1H), 2.94 (s, 3H) | null | [('d', ['4.1Hz'], '1H', 8.87, 8.87), ('d', ['7.9Hz'], '1H', 8.16, 8.16), ('dt', ['1.6Hz', '7.5Hz'], '1H', 8.09, 8.09), ('m', [], '1H', 7.74, 7.74), ('dd', ['1.2Hz', '7.8Hz'], '1H', 7.45, 7.45), ('dt', ['1.3Hz', '8.3Hz'], '1H', 7.24, 7.24), ('d', ['8.1Hz'], '1H', 6.67, 6.67), ('dt', ['1.3Hz', '7.5Hz'], '1H', 6.51, 6.51)... | 11 | 9 | 11 |
10.1002_anie.201105611 | CN(c1ccccc1Br)S(=O)(=O)c1ccccn1 | 5 | 5 | [0.14510571 0.34257815 0.26837645 0.41250001] | [0.13874869 0.29687502 0.85957857 0.43906252] | 13C NMR | not_known | not_known | 157.9, 150.1, 140.0, 137.9, 133.9, 131.3, 129.9, 128.4, 126.7, 124.7, 122.8, 39.5 | null | [(157.9, None, None), (150.1, None, None), (140.0, None, None), (137.9, None, None), (133.9, None, None), (131.3, None, None), (129.9, None, None), (128.4, None, None), (126.7, None, None), (124.7, None, None), (122.8, None, None), (39.5, None, None)] | 12 | 12 | 12 |
10.1002_anie.201105611 | Cc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 | 5 | 5 | [0.14427653 0.4761719 0.25483327 0.55195317] | [0.16030726 0.45117191 0.85902577 0.57539067] | 1H NMR | not_known | not_known | 7.67 (d, J= 8.2 Hz, 2H), 7.31-7.25 (m, 7H), 4.07 (s, 2H), 2.53 (s, 3H), 2.40 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.67, 7.67), ('m', [], '7H', 7.31, 7.25), ('s', [], '2H', 4.07, 4.07), ('s', [], '3H', 2.53, 2.53), ('s', [], '3H', 2.4, 2.4)] | 17 | 8 | 17 |
10.1002_anie.201105611 | Cc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 | 5 | 5 | [0.14427653 0.4761719 0.25483327 0.55195317] | [0.16030726 0.45117191 0.85902577 0.57539067] | 13C NMR | not_known | not_known | 143.5, 135.8, 134.7, 129.8 (2C), 128.7 (2C), 128.4 (2C), 127.9, 27.6 (2C), 54.2, 34.4, 21.6 | null | [(143.5, None, None), (135.8, None, None), (134.7, None, None), (129.8, None, None), (128.7, None, None), (128.4, None, None), (127.9, None, None), (27.6, None, None), (54.2, None, None), (34.4, None, None), (21.6, None, None)] | 15 | 11 | 11 |
10.1002_anie.201105611 | Cc1cccc(CN(C)S(=O)(=O)c2ccccn2)c1 | 6 | 6 | [0.14510571 0.29863282 0.27777379 0.37324219] | [0.141789 0.24726563 0.28578914 0.25976564] | 1H NMR | not_known | not_known | 8.72 (d, J= 4.6 Hz, 1H), 7.99 (d, J= 7.8 Hz, 1H), 7.90 (dt, J= 1.7, 7.5 Hz, 1H), 7.49 (m, 1H), 7.23-7.07 (m, 4H), 4.39 (s, 2H), 2.80 (s, 3H), 2.32 (s, 3H) | null | [('d', ['4.6Hz'], '1H', 8.72, 8.72), ('d', ['7.8Hz'], '1H', 7.99, 7.99), ('dt', ['1.7Hz', '7.5Hz'], '1H', 7.9, 7.9), ('m', [], '1H', 7.49, 7.49), ('m', [], '4H', 7.23, 7.07), ('s', [], '2H', 4.39, 4.39), ('s', [], '3H', 2.8, 2.8), ('s', [], '3H', 2.32, 2.32)] | 16 | 11 | 16 |
10.1002_anie.201105611 | Cc1cccc(CN(C)S(=O)(=O)c2ccccn2)c1 | 6 | 6 | [0.14510571 0.29863282 0.27777379 0.37324219] | [0.141789 0.24726563 0.28578914 0.25976564] | 13C NMR | not_known | not_known | 157.3, 150.0, 138.3, 138.0, 135.9, 129.0, 128.6, 128.5, 126.5, 125.4, 122.8, 54.9, 35.1, 21.4 | null | [(157.3, None, None), (150.0, None, None), (138.3, None, None), (138.0, None, None), (135.9, None, None), (129.0, None, None), (128.6, None, None), (128.5, None, None), (126.5, None, None), (125.4, None, None), (122.8, None, None), (54.9, None, None), (35.1, None, None), (21.4, None, None)] | 14 | 14 | 14 |
10.1002_anie.201105611 | COc1ccccc1CN(C)S(=O)(=O)c1ccccn1 | 6 | 6 | [0.14510571 0.43671876 0.28772388 0.50703129] | [0.13211529 0.41328126 0.86013137 0.55390629] | 1H NMR | not_known | not_known | 8.73 (d, J= 4.6 Hz, 1H), 7.89 (dt, J= 1.7, 6.7 Hz, 1H), 7.48 (m, 1H), 7.42 (dd, J= 1.5, 7.5 Hz, 1H), 7.26 (m, 2H), 6.95 (t, J= 7.5 Hz, 1H), 6.83 (d, J= 8.2 Hz , 1H), 4.48 (s, 2H), 3.77 (s, 3H), 2.90 (s, 3H) | null | [('d', ['4.6Hz'], '1H', 8.73, 8.73), ('dt', ['1.7Hz', '6.7Hz'], '1H', 7.89, 7.89), ('m', [], '1H', 7.48, 7.48), ('dd', ['1.5Hz', '7.5Hz'], '1H', 7.42, 7.42), ('m', [], '2H', 7.26, 7.26), ('t', ['7.5Hz'], '1H', 6.95, 6.95), ('d', ['8.2Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 4.48, 4.48), ('s', [], '3H', 3.77, 3.77), ('s... | 16 | 11 | 16 |
10.1002_anie.201105611 | COc1ccccc1CN(C)S(=O)(=O)c1ccccn1 | 6 | 6 | [0.14510571 0.43671876 0.28772388 0.50703129] | [0.13211529 0.41328126 0.86013137 0.55390629] | 13C NMR | not_known | not_known | 157.4, 150.0, 137.9, 129.5, 128.9, 126.5, 124.2, 122.7, 120.7, 110.3, 55.3, 49.0, 35.7 | null | [(157.4, None, None), (150.0, None, None), (137.9, None, None), (129.5, None, None), (128.9, None, None), (126.5, None, None), (124.2, None, None), (122.7, None, None), (120.7, None, None), (110.3, None, None), (55.3, None, None), (49.0, None, None), (35.7, None, None)] | 14 | 14 | 13 |
10.1002_anie.201105611 | Cc1ccccc1CN(C)S(=O)(=O)c1ccccn1 | 6 | 6 | [0.1453821 0.59296879 0.27749739 0.66328129] | [0.14261818 0.56718753 0.85902577 0.68984376] | 1H NMR | not_known | not_known | 8.75 (d, J= 4.1 Hz, 1H), 8.00 (td, J= 0.9, 7.8 Hz, 1H), 7.93 (dt, J= 1.8, 7.5 Hz, 1H), 7.30-7.20 (m, 5H), 4.50 (s, 2H), 2.74 (s, 3H), 2.40 (s, 3H) | null | [('d', ['4.1Hz'], '1H', 8.75, 8.75), ('td', ['0.9Hz', '7.8Hz'], '1H', 8.0, 8.0), ('dt', ['1.8Hz', '7.5Hz'], '1H', 7.93, 7.93), ('m', [], '5H', 7.3, 7.2), ('s', [], '2H', 4.5, 4.5), ('s', [], '3H', 2.74, 2.74), ('s', [], '3H', 2.4, 2.4)] | 16 | 11 | 16 |
10.1002_anie.201105611 | Cc1ccccc1CN(C)S(=O)(=O)c1ccccn1 | 6 | 6 | [0.1453821 0.59296879 0.27749739 0.66328129] | [0.14261818 0.56718753 0.85902577 0.68984376] | 13C NMR | not_known | not_known | 157.0, 150.0, 137.9, 137.3, 133.4, 130.7, 129.4, 128.0, 126.5, 126.0, 123.0, 53.2, 34.8, 19.2 | null | [(157.0, None, None), (150.0, None, None), (137.9, None, None), (137.3, None, None), (133.4, None, None), (130.7, None, None), (129.4, None, None), (128.0, None, None), (126.5, None, None), (126.0, None, None), (123.0, None, None), (53.2, None, None), (34.8, None, None), (19.2, None, None)] | 14 | 14 | 14 |
10.1002_anie.201105611 | Cc1ccc(S(=O)(=O)N(C)CCc2ccccc2)cc1 | 6 | 6 | [0.14593488 0.72578129 0.28800028 0.81718753] | [0.13598478 0.70234379 0.85902577 0.84687504] | 1H NMR | not_known | not_known | 7.67 (d, J= 8.4 Hz, 2H), 7.33-7.20 (m, 7H), 3.28 (m, 2H), 2.87 (m, 2H), 2.77 (s, 3H), 2.44 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.67, 7.67), ('m', [], '7H', 7.33, 7.2), ('m', [], '2H', 3.28, 3.28), ('m', [], '2H', 2.87, 2.87), ('s', [], '3H', 2.77, 2.77), ('s', [], '3H', 2.44, 2.44)] | 19 | 9 | 19 |
10.1002_anie.201105611 | Cc1ccc(S(=O)(=O)N(C)CCc2ccccc2)cc1 | 6 | 6 | [0.14593488 0.72578129 0.28800028 0.81718753] | [0.13598478 0.70234379 0.85902577 0.84687504] | 13C NMR | not_known | not_known | 144.3, 138.4, 134.9, 129.7 (2C), 128.8 (2C), 128.6 (2C), 127.4 (2C), 126.6, 51.8, 35.2 34.9, 21.5 | null | [(144.3, None, None), (35.2, None, None), (138.4, None, None), (134.9, None, None), (129.7, None, None), (128.8, None, None), (128.6, None, None), (127.4, None, None), (126.6, None, None), (51.8, None, None), (34.9, None, None), (21.5, None, None)] | 16 | 12 | 12 |
10.1002_anie.201105611 | CN(CCc1ccccc1)S(=O)(=O)c1ccccn1 | 7 | 7 | [0.14621127 0.12109376 0.2564916 0.2125 ] | [0.27031119 0.09628907 0.85847301 0.23105469] | 1H NMR | not_known | not_known | 8.71 (d, J= 4.6 Hz, 1H), 7.96 (d, J= 7.6 Hz, 1H), 7.91 (dt, J= 1.5, 7.4 Hz, 1H), 7.49 (m, 1H), 7.34-7.22 (m, 5H), 3.53 (m, 2H), 2.98 (s, 3H), 2.93 (m, 2H) | null | [('d', ['4.6Hz'], '1H', 8.71, 8.71), ('d', ['7.6Hz'], '1H', 7.96, 7.96), ('dt', ['1.5Hz', '7.4Hz'], '1H', 7.91, 7.91), ('m', [], '1H', 7.49, 7.49), ('m', [], '5H', 7.34, 7.22), ('m', [], '2H', 3.53, 3.53), ('s', [], '3H', 2.98, 2.98), ('m', [], '2H', 2.93, 2.93)] | 16 | 10 | 16 |
10.1002_anie.201105611 | CN(CCc1ccccc1)S(=O)(=O)c1ccccn1 | 7 | 7 | [0.14621127 0.12109376 0.2564916 0.2125 ] | [0.27031119 0.09628907 0.85847301 0.23105469] | 13C NMR | not_known | not_known | 157.3, 150.0, 138.4, 137.9, 128.9 (2C), 128.6 (2C), 126.5 (2C), 122.6, 52.7, 36.1, 35.2 | null | [(157.3, None, None), (150.0, None, None), (138.4, None, None), (137.9, None, None), (128.9, None, None), (128.6, None, None), (126.5, None, None), (122.6, None, None), (52.7, None, None), (36.1, None, None), (35.2, None, None)] | 14 | 12 | 11 |
10.1002_anie.201105611 | O=S(=O)(Nc1ccccc1)c1ccccn1 | 7 | 7 | [0.15146272 0.51015626 0.24543593 0.58125004] | [0.14151261 0.48515628 0.85957857 0.75546881] | 1H NMR | not_known | CD3COCD3 | 9.21 (bs, 1H), 8.68 (d, J= 4.7 Hz, 1H), 8.03-7.94 (m, 2H), 7.58 (m, 1H), 7.30-7.19 (m, 4H), 7.04 (t, J= 7.2 Hz, 1H) | null | [('brs', [], '1H', 9.21, 9.21), ('d', ['4.7Hz'], '1H', 8.68, 8.68), ('m', [], '2H', 8.03, 7.94), ('m', [], '1H', 7.58, 7.58), ('m', [], '4H', 7.3, 7.19), ('t', ['7.2Hz'], '1H', 7.04, 7.04)] | 10 | 8 | 10 |
10.1002_anie.201105611 | O=S(=O)(Nc1ccccc1)c1ccccn1 | 7 | 7 | [0.15146272 0.51015626 0.24543593 0.58125004] | [0.14151261 0.48515628 0.85957857 0.75546881] | 13C NMR | not_known | CD3COCD3 | 158.0, 150.9, 139.1, 138.6, 129.8 (2C), 127.9, 125.3, 123.5, 121.9 (2C) | null | [(158.0, None, None), (150.9, None, None), (139.1, None, None), (138.6, None, None), (129.8, None, None), (127.9, None, None), (125.3, None, None), (123.5, None, None), (121.9, None, None)] | 11 | 9 | 9 |
10.1002_anie.201105611 | c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)nc1 | 7 | 7 | [0.1453821 0.78984378 0.22194263 0.86484381] | [0.20231881 0.76484379 0.85792021 0.87890632] | 1H NMR | not_known | not_known | 8.73 (d, J = 4.4 Hz, 1H), 8.08 (s, 1H), 7.92-7.81 (m, 2H), 7.49 (ddd, J = 7.1, 4.7, 1.4 Hz, 1H), 7.17 (s, 4H) | null | [('d', ['4.4Hz'], '1H', 8.73, 8.73), ('s', [], '1H', 8.08, 8.08), ('m', [], '2H', 7.92, 7.81), ('ddd', ['7.1Hz', '4.7Hz', '1.4Hz'], '1H', 7.49, 7.49), ('s', [], '4H', 7.17, 7.17)] | 9 | 7 | 9 |
10.1002_anie.201105611 | c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)nc1 | 7 | 7 | [0.1453821 0.78984378 0.22194263 0.86484381] | [0.20231881 0.76484379 0.85792021 0.87890632] | 13C NMR | not_known | not_known | 155.9, 150.1, 138.3, 134.7, 131.3, 129.3 (2C), 127.2, 124.1 (2C), 123.3 | null | [(155.9, None, None), (150.1, None, None), (138.3, None, None), (134.7, None, None), (131.3, None, None), (129.3, None, None), (127.2, None, None), (124.1, None, None), (123.3, None, None)] | 11 | 9 | 9 |
10.1002_anie.201105611 | c1ccc(S(N(CC(OC)=O)c2ccccc2)(=O)=O)nc1 | 8 | 8 | [0.14510571 0.60078129 0.28302523 0.65859376] | [0.14040704 0.57656251 0.85902577 0.91093753] | 1H NMR | not_known | not_known | 8.73 (ddd, J = 4.7, 1.6, 0.9 Hz, 1H), 7.87-7.65 (m, 2H), 7.48 (ddd, J = 7.4, 4.7, 1.4 Hz, 1H), 7.24 (s, 5H), 4.70 (s, 2H), 3.68 (s, 3H) | null | [('ddd', ['4.7Hz', '1.6Hz', '0.9Hz'], '1H', 8.73, 8.73), ('m', [], '2H', 7.87, 7.65), ('ddd', ['7.4Hz', '4.7Hz', '1.4Hz'], '1H', 7.48, 7.48), ('s', [], '5H', 7.24, 7.24), ('s', [], '2H', 4.7, 4.7), ('s', [], '3H', 3.68, 3.68)] | 14 | 9 | 14 |
10.1002_anie.201105611 | c1ccc(S(N(CC(OC)=O)c2ccccc2)(=O)=O)nc1 | 8 | 8 | [0.14510571 0.60078129 0.28302523 0.65859376] | [0.14040704 0.57656251 0.85902577 0.91093753] | 13C NMR | not_known | not_known | 169.3, 157.4, 150.0, 139.5, 137.8, 129.2 (2C), 128.9 (2C), 128.3, 126.9, 122.9, 54.1, 52.3 | null | [(169.3, None, None), (157.4, None, None), (150.0, None, None), (139.5, None, None), (137.8, None, None), (129.2, None, None), (128.9, None, None), (128.3, None, None), (126.9, None, None), (122.9, None, None), (54.1, None, None), (52.3, None, None)] | 14 | 12 | 12 |
10.1002_anie.201105611 | COC(=O)CN(S(=O)(=O)c1ccccn1)c1ccc(Cl)cc1 | 9 | 9 | [0.1453821 0.11015625 0.283578 0.18593751] | [0.13930147 0.09101563 0.85957857 0.2339844 ] | 1H NMR | not_known | not_known | 8.74 (d, J = 4.7 Hz, 1H), 7.92-7.69 (m, 2H), 7.50 (ddd, J = 7.3, 4.7, 1.3 Hz, 1H), 7.23 (s, J = 8.1 Hz, 4H), 4.67 (s, 2H), 3.69 (s, 3H) | null | [('d', ['4.7Hz'], '1H', 8.74, 8.74), ('m', [], '2H', 7.92, 7.69), ('ddd', ['7.3Hz', '4.7Hz', '1.3Hz'], '1H', 7.5, 7.5), ('s', ['8.1Hz'], '4H', 7.23, 7.23), ('s', [], '2H', 4.67, 4.67), ('s', [], '3H', 3.69, 3.69)] | 13 | 8 | 13 |
10.1002_anie.201105611 | COC(=O)CN(S(=O)(=O)c1ccccn1)c1ccc(Cl)cc1 | 9 | 9 | [0.1453821 0.11015625 0.283578 0.18593751] | [0.13930147 0.09101563 0.85957857 0.2339844 ] | 13C NMR | not_known | not_known | 169.0, 157.3, 150.0, 138.0, 137.9, 134.3, 130.3 (2C), 129.4 (2C), 126.9, 123.0, 53.9, 52.4 | null | [(169.0, None, None), (157.3, None, None), (150.0, None, None), (138.0, None, None), (137.9, None, None), (134.3, None, None), (130.3, None, None), (129.4, None, None), (126.9, None, None), (123.0, None, None), (53.9, None, None), (52.4, None, None)] | 14 | 12 | 12 |
10.1002_anie.201105611 | c1ccc(S(N(c2c(/C=C/C(OC)=O)cccc2)CC(OC)=O)(=O)=O)nc1 | 10 | 10 | [0.14455292 0.58906254 0.34162028 0.64531253] | [0.15367385 0.56015627 0.85792021 0.66171881] | 1H NMR | not_known | not_known | 8.79 (d, J = 4.6 Hz, 1H), 7.98 (d, J = 16.1 Hz, 1H), 7.84 (td, J = 7.7, 1.4 Hz, 1H), 7.73 (d, J = 7.8 Hz, 1H), 7.67-7.58 (m, 1H), 7.52 (dd, J = 7.0, 5.2 Hz, 1H), 7.38-7.24 (m, 3H), 6.34 (d, J = 16.1 Hz, 1H), 4.68 (d, J = 14.1 Hz, 2H), 3.80 (s, 3H), 3.70 (s, 3H) | null | [('d', ['4.6Hz'], '1H', 8.79, 8.79), ('d', ['16.1Hz'], '1H', 7.98, 7.98), ('td', ['7.7Hz', '1.4Hz'], '1H', 7.84, 7.84), ('d', ['7.8Hz'], '1H', 7.73, 7.73), ('m', [], '1H', 7.67, 7.58), ('dd', ['7.0Hz', '5.2Hz'], '1H', 7.52, 7.52), ('m', [], '3H', 7.38, 7.24), ('d', ['16.1Hz'], '1H', 6.34, 6.34), ('d', ['14.1Hz'], '2H',... | 18 | 13 | 18 |
10.1002_anie.201105611 | c1ccc(S(N(c2c(/C=C/C(OC)=O)cccc2)CC(OC)=O)(=O)=O)nc1 | 10 | 10 | [0.14455292 0.58906254 0.34162028 0.64531253] | [0.15367385 0.56015627 0.85792021 0.66171881] | 13C NMR | not_known | not_known | 168.8, 166.6, 156.9, 150.2, 140.0, 138.3, 137.8, 134.6, 130.8, 130.6, 129.1, 127.1, 126.9, 122.8, 119.9, 54.3, 52.2, 51.6 | null | [(168.8, None, None), (166.6, None, None), (156.9, None, None), (150.2, None, None), (140.0, None, None), (138.3, None, None), (137.8, None, None), (134.6, None, None), (130.8, None, None), (130.6, None, None), (129.1, None, None), (127.1, None, None), (126.9, None, None), (122.8, None, None), (119.9, None, None), (54.... | 18 | 18 | 18 |
10.1002_anie.201105611 | CN(c1c(C=CC(=O)O)cccc1)S(=O)(=O)c1ccccn1 | 10 | 10 | [0.14482931 0.82187506 0.32503677 0.89062507] | [0.33498689 0.80312501 0.85902577 0.90312503] | 1H NMR | not_known | CD3COCD3 | 8.72 (d, J=4.0 Hz, 1H), 7.99 (d, J=15.9 Hz, 1H), 7.92 (d, J=7.9 Hz, 1H), 7.76 (d, J=7.5 Hz, 1H), 7.66 (d, J=7.9 Hz, 1H), 7.58 (m, 1H), 7.29-7.17 (m, 2H), 6.92 (t, J=7.7 Hz, 1H), 6.40 (d, J= 15.9 Hz, 1H), 3.31 (s, 3H) | null | [('d', ['4.0Hz'], '1H', 8.72, 8.72), ('d', ['15.9Hz'], '1H', 7.99, 7.99), ('d', ['7.9Hz'], '1H', 7.92, 7.92), ('d', ['7.5Hz'], '1H', 7.76, 7.76), ('d', ['7.9Hz'], '1H', 7.66, 7.66), ('m', [], '1H', 7.58, 7.58), ('m', [], '2H', 7.29, 7.17), ('t', ['7.7Hz'], '1H', 6.92, 6.92), ('d', ['15.9Hz'], '1H', 6.4, 6.4), ('s', [],... | 14 | 12 | 13 |
10.1002_anie.201105611 | CN(c1c(C=CC(=O)O)cccc1)S(=O)(=O)c1ccccn1 | 10 | 10 | [0.14482931 0.82187506 0.32503677 0.89062507] | [0.33498689 0.80312501 0.85902577 0.90312503] | 13C NMR | not_known | CD3COCD3 | 167.6, 158.4, 151.2, 141.8, 141.1, 139.2, 135.5, 131.7, 129.8, 129.6, 128.2, 128.0, 123.8, 121.1, 41.4 | null | [(167.6, None, None), (158.4, None, None), (151.2, None, None), (141.8, None, None), (141.1, None, None), (139.2, None, None), (135.5, None, None), (131.7, None, None), (129.8, None, None), (129.6, None, None), (128.2, None, None), (128.0, None, None), (123.8, None, None), (121.1, None, None), (41.4, None, None)] | 15 | 15 | 15 |
10.1002_anie.201105611 | S(/C=C/c1ccccc1N(C)S(c1ccccn1)(=O)=O)(c1ccccc1)(=O)=O | 11 | 11 | [0.14482931 0.22773438 0.32752432 0.29570314] | [0.34327864 0.21914064 0.85847301 0.29765626] | 1H NMR | not_known | not_known | 8.83 (d, J=4.0 Hz, 1H), 8.68 (d, J=15.5 Hz, 1H), 7.97 (dd, J=1.6, 7.3 Hz, 1H), 7.85 (dt, J=1.6, 7.8 Hz, 1H), 7.78 (d, J=7.8 Hz, 1H), 7.60-7.50 (m, 6H), 7.30-7.27 (m, 2H), 7.03 (s, 1H), 6.86 (d, J= 15.5 Hz, 1H), 3.40 (s, 3H) | null | [('d', ['4.0Hz'], '1H', 8.83, 8.83), ('d', ['15.5Hz'], '1H', 8.68, 8.68), ('dd', ['1.6Hz', '7.3Hz'], '1H', 7.97, 7.97), ('dt', ['1.6Hz', '7.8Hz'], '1H', 7.85, 7.85), ('d', ['7.8Hz'], '1H', 7.78, 7.78), ('m', [], '6H', 7.6, 7.5), ('m', [], '2H', 7.3, 7.27), ('s', [], '1H', 7.03, 7.03), ('d', ['15.5Hz'], '1H', 6.86, 6.86... | 18 | 14 | 18 |
10.1002_anie.201105611 | S(/C=C/c1ccccc1N(C)S(c1ccccn1)(=O)=O)(c1ccccc1)(=O)=O | 11 | 11 | [0.14482931 0.22773438 0.32752432 0.29570314] | [0.34327864 0.21914064 0.85847301 0.29765626] | 13C NMR | not_known | not_known | 156.7, 150.4, 140.9, 140.5, 138.8, 137.9, 133.4, 132.8, 131.6, 129.5, 129.3 (2C), 129.0, 128.8, 127.9, 127.8 (2C), 127.1, 123.3, 40.8 | null | [(156.7, None, None), (150.4, None, None), (140.9, None, None), (140.5, None, None), (138.8, None, None), (137.9, None, None), (133.4, None, None), (132.8, None, None), (131.6, None, None), (129.5, None, None), (129.3, None, None), (129.0, None, None), (128.8, None, None), (127.9, None, None), (127.8, None, None), (127... | 20 | 18 | 18 |
10.1002_anie.201105611 | CN(c1ccccc1/C=C/P(=O)(OC)OC)S(=O)(=O)c1ccccn1 | 12 | 12 | [0.1452439 0.76562507 0.35986215 0.83281253] | [0.36538999 0.73984381 0.85847301 0.83906254] | 1H NMR | not_known | not_known | 8.81 (d, J=4.1 Hz, 1H), 7.90-7.76 (m, 3H), 7.64 (dd, J=1.2, 7.8 Hz, 1H), 7.52 (m, 1H), 7.33 (t, J=7.5 Hz, 1H), 7.25 (m, 1H), 6.93 (d, J= 7.8 Hz, 1H), 6.27 (t, J= 18.0 Hz, 1H), 3.83 (s, 3H), 3.79 (s, 3H), 3.42 (s, 3H) | null | [('d', ['4.1Hz'], '1H', 8.81, 8.81), ('m', [], '3H', 7.9, 7.76), ('dd', ['1.2Hz', '7.8Hz'], '1H', 7.64, 7.64), ('m', [], '1H', 7.52, 7.52), ('t', ['7.5Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 7.25, 7.25), ('d', ['7.8Hz'], '1H', 6.93, 6.93), ('t', ['18.0Hz'], '1H', 6.27, 6.27), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H... | 19 | 12 | 19 |
10.1002_anie.201105611 | CN(c1ccccc1/C=C/P(=O)(OC)OC)S(=O)(=O)c1ccccn1 | 12 | 12 | [0.1452439 0.76562507 0.35986215 0.83281253] | [0.36538999 0.73984381 0.85847301 0.83906254] | 13C NMR | not_known | not_known | 157.0, 150.3, 144.3, 140.1, 137.9, 135.0 (d, J=24.0 Hz), 130.7, 128.8, 128.5, 127.3, 126.9, 123.3, 116.6 (d, J=9.1 Hz), 52.8, 52.7, 40.9 | null | [(157.0, None, None), (150.3, None, None), (144.3, None, None), (140.1, None, None), (137.9, None, None), (135.0, 'd', 24.0), (130.7, None, None), (128.8, None, None), (128.5, None, None), (127.3, None, None), (126.9, None, None), (123.3, None, None), (116.6, 'd', 9.1), (52.8, None, None), (52.7, None, None), (40.9, No... | 16 | 15 | 16 |
10.1002_anie.201105611 | c1ccc(S(N(c2c(/C=C/C(=O)OC(C)(C)C)cccc2/C=C/C(=O)OC(C)(C)C)C)(=O)=O)nc1 | 13 | 13 | [0.14482931 0.68671879 0.36815391 0.74296878] | [0.38003876 0.68203126 0.86013137 0.76093754] | 1H NMR | not_known | not_known | 8.82 (d, J=4.7 Hz, 1H), 7.83-7.66 (m, 6H), 7.47 (m, 1H), 7.39 (t, J=7.6 Hz, 1H), 6.33 (d, J=15.9 Hz, 2H), 4.16 (m, 4H), 3.44 ( s, 3H), 1.68 (m, 4H), 1.42 (m, 4H), 0.97 (m, 6H) | null | [('d', ['4.7Hz'], '1H', 8.82, 8.82), ('m', [], '6H', 7.83, 7.66), ('m', [], '1H', 7.47, 7.47), ('t', ['7.6Hz'], '1H', 7.39, 7.39), ('d', ['15.9Hz'], '2H', 6.33, 6.33), ('m', [], '4H', 4.16, 4.16), ('s', [], '3H', 3.44, 3.44), ('m', [], '4H', 1.68, 1.68), ('m', [], '4H', 1.42, 1.42), ('m', [], '6H', 0.97, 0.97)] | 32 | 10 | 32 |
10.1002_anie.201105611 | c1ccc(S(N(c2c(/C=C/C(=O)OC(C)(C)C)cccc2/C=C/C(=O)OC(C)(C)C)C)(=O)=O)nc1 | 13 | 13 | [0.14482931 0.68671879 0.36815391 0.74296878] | [0.38003876 0.68203126 0.86013137 0.76093754] | 13C NMR | not_known | not_known | 166.1 (2C), 157.5 , 150.8 (2C), 139.5 (2C), 139.3, 137.8, 136.2, 129.2, 128.8 (2C), 126.7, 122.4, 121.6 (2C), 64.5 (2C), 40.2, 30.7 (2C), 19.2 (2C), 13.8 (2C) | null | [(166.1, None, None), (157.5, None, None), (150.8, None, None), (139.5, None, None), (139.3, None, None), (137.8, None, None), (136.2, None, None), (129.2, None, None), (128.8, None, None), (126.7, None, None), (122.4, None, None), (121.6, None, None), (64.5, None, None), (40.2, None, None), (30.7, None, None), (19.2, ... | 26 | 15 | 17 |
10.1002_anie.201105611 | c1ccc(S(N(c2c(/C=C/C(OC(C)(C)C)=O)cc(C)cc2)C)(=O)=O)nc1 | 14 | 14 | [0.15146272 0.12265625 0.31066441 0.19726564] | [0.3280771 0.11015625 0.85902577 0.21171876] | 1H NMR | not_known | not_known | 8.80 (d, J=4.5 Hz, 1H), 7.90 (d, J=16.1 Hz, 1H), 7.84-7.77 (m, 2H), 7.50 (m, 1H), 7.45 (s, 1H), 7.06 (d, J=8.2 Hz, 1H), 6.88 (dd, J= 8.2 Hz, 1H), 6.37 (d, J= 16.1 Hz, 1H), 4.19 (m, 2H), 3.42(s, 3H), 2.33 (s, 3H), 1.69 (m, 2H), 1.43 (m, 2H), 0.97 (m, 3H) | null | [('d', ['4.5Hz'], '1H', 8.8, 8.8), ('d', ['16.1Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.84, 7.77), ('m', [], '1H', 7.5, 7.5), ('s', [], '1H', 7.45, 7.45), ('d', ['8.2Hz'], '1H', 7.06, 7.06), ('dd', ['8.2Hz'], '1H', 6.88, 6.88), ('d', ['16.1Hz'], '1H', 6.37, 6.37), ('m', [], '2H', 4.19, 4.19), ('s', [], '3H', 3.42, 3.42... | 24 | 12 | 24 |
10.1002_anie.201105611 | c1ccc(S(N(c2c(/C=C/C(OC(C)(C)C)=O)cc(C)cc2)C)(=O)=O)nc1 | 14 | 14 | [0.15146272 0.12265625 0.31066441 0.19726564] | [0.3280771 0.11015625 0.85902577 0.21171876] | 13C NMR | not_known | not_known | 166.6, 157.3, 150.2, 139.8, 138.8, 137.8 (2C), 134.1, 131.5, 128.9, 127.9, 126.6, 123.1, 120.3, 64.4, 41.0, 30.8, 21.1, 19.2, 13.8 | null | [(166.6, None, None), (157.3, None, None), (150.2, None, None), (139.8, None, None), (138.8, None, None), (137.8, None, None), (134.1, None, None), (131.5, None, None), (128.9, None, None), (127.9, None, None), (126.6, None, None), (123.1, None, None), (120.3, None, None), (64.4, None, None), (41.0, None, None), (30.8,... | 20 | 18 | 19 |
10.1002_anie.201105611 | c1ccc(S(N(C)c2c(/C=C/C(=O)OC(C)(C)C)cc(F)cc2)(=O)=O)nc1 | 14 | 14 | [0.15063355 0.83437501 0.30983523 0.90937504] | [0.17799634 0.81718753 0.85902577 0.89687501] | 1H NMR | not_known | not_known | 8.79 (d, J=4.4 Hz, 1H), 7.90-7.79 (m, 3H), 7.53 (m, 1H), 7.30 (dd, J=2.9, 9.3 Hz, 1H), 7.07 (m, 1H), 6.97 (dt, J=2.9, 7.6 Hz, 1H), 6.36 (d, J=16.1Hz, 1H), 4.19 (m, 2H), 3.39 (s, 3H), 1.69 (m, 2H), 1.43 (m, 2H), 0.96 (m, 3H) | null | [('d', ['4.4Hz'], '1H', 8.79, 8.79), ('m', [], '3H', 7.9, 7.79), ('m', [], '1H', 7.53, 7.53), ('dd', ['2.9Hz', '9.3Hz'], '1H', 7.3, 7.3), ('m', [], '1H', 7.07, 7.07), ('dt', ['2.9Hz', '7.6Hz'], '1H', 6.97, 6.97), ('d', ['16.1Hz'], '1H', 6.36, 6.36), ('m', [], '2H', 4.19, 4.19), ('s', [], '3H', 3.39, 3.39), ('m', [], '2... | 21 | 11 | 21 |
10.1002_anie.201105611 | c1ccc(S(N(C)c2c(/C=C/C(=O)OC(C)(C)C)cc(F)cc2)(=O)=O)nc1 | 14 | 14 | [0.15063355 0.83437501 0.30983523 0.90937504] | [0.17799634 0.81718753 0.85902577 0.89687501] | 13C NMR | not_known | not_known | 166.1, 163.7, 160.4, 157.1, 150.2 (d, J=15.9 Hz), 138.6 (t, J=2.3 Hz), 137.9, 136.8, 136.7, 136.3 (d, J=3.0 Hz), 131.1 (d, J=22.9 Hz), 126.8, 117.7 (d, J=22.9 Hz), 113.7 (d, J=27.5 Hz), 64.6, 50.0, 30.7, 19.2, 13.7 | null | [(166.1, None, None), (163.7, None, None), (160.4, None, None), (157.1, None, None), (150.2, 'd', 15.9), (138.6, 't', 2.3), (137.9, None, None), (136.8, None, None), (136.7, None, None), (136.3, 'd', 3.0), (131.1, 'd', 22.9), (126.8, None, None), (117.7, 'd', 22.9), (113.7, 'd', 27.5), (64.6, None, None), (50.0, None, ... | 19 | 17 | 19 |
10.1002_anie.201105611 | c1ccc(S(N(c2c(/C=C/C(=O)OC(C)(C)C)cc(C(F)(F)F)cc2)C)(=O)=O)nc1 | 15 | 15 | [0.15063355 0.27265626 0.310388 0.34921877] | [0.32282564 0.25312501 0.85902577 0.36875002] | 1H NMR | not_known | not_known | 8.80 (d, J=4.6 Hz, 1H), 7.93 (d, J=16.1 Hz, 1H), 7.89-7.83 (m, 3H), 7.55-7.52 (m, 2H), 7.31 (d, J=8.3 Hz, 1H), 6.47 (d, J=16.1 Hz, 1H), 4.21 (m, 2H), 3.41 (s, 3H), 1.68 (m, 2H), 1.43 (m, 2H), 0.97 (m, 3H) | null | [('d', ['4.6Hz'], '1H', 8.8, 8.8), ('d', ['16.1Hz'], '1H', 7.93, 7.93), ('m', [], '3H', 7.89, 7.83), ('m', [], '2H', 7.55, 7.52), ('d', ['8.3Hz'], '1H', 7.31, 7.31), ('d', ['16.1Hz'], '1H', 6.47, 6.47), ('m', [], '2H', 4.21, 4.21), ('s', [], '3H', 3.41, 3.41), ('m', [], '2H', 1.68, 1.68), ('m', [], '2H', 1.43, 1.43), (... | 21 | 11 | 21 |
10.1002_anie.201105611 | c1ccc(S(N(c2c(/C=C/C(=O)OC(C)(C)C)cc(C(F)(F)F)cc2)C)(=O)=O)nc1 | 15 | 15 | [0.15063355 0.27265626 0.310388 0.34921877] | [0.32282564 0.25312501 0.85902577 0.36875002] | 13C NMR | not_known | not_known | 166.1, 160.5, 157.5, 150.4, 143.3, 138.5, 138.1, 135.5, 130.1, 127.2, 127.1, 124.6, 124.5, 123.2, 122.3, 64.7, 40.7, 30.7, 19.2, 13.7 | null | [(166.1, None, None), (160.5, None, None), (157.5, None, None), (150.4, None, None), (143.3, None, None), (138.5, None, None), (138.1, None, None), (135.5, None, None), (130.1, None, None), (127.2, None, None), (127.1, None, None), (124.6, None, None), (124.5, None, None), (123.2, None, None), (122.3, None, None), (64.... | 20 | 18 | 20 |
10.1002_anie.201105611 | c1ccc(S(N(c2cc(C)ccc2/C=C/C(OC(C)(C)C)=O)C)(=O)=O)nc1 | 16 | 16 | [0.15146272 0.18671876 0.31204637 0.24726563] | [0.14261818 0.08774414 0.85681465 0.14785157] | 13C NMR | not_known | not_known | 168.8, 166.8, 161.2, 157.0, 150.2, 139.6, 139.4, 137.8, 128.0, 126.9, 126.7, 122.8, 117.4, 116.0, 115.7, 55.4, 54.3, 52.2, 51.4 | null | [(168.8, None, None), (166.8, None, None), (161.2, None, None), (157.0, None, None), (150.2, None, None), (139.6, None, None), (139.4, None, None), (137.8, None, None), (128.0, None, None), (126.9, None, None), (126.7, None, None), (122.8, None, None), (117.4, None, None), (116.0, None, None), (115.7, None, None), (55.... | 20 | 18 | 19 |
10.1002_anie.201105611 | c1ccc(S(N(c2cc(C)ccc2/C=C/C(OC(C)(C)C)=O)C)(=O)=O)nc1 | 16 | 16 | [0.15146272 0.18671876 0.31204637 0.24726563] | [0.14261818 0.08774414 0.85681465 0.14785157] | 1H NMR | not_known | not_known | 8.80 (d, J=4.1 Hz, 1H), 7.87-7.77 (m, 3H), 7.54-7.48 (m, 2H), 7.10 (d, J=8.0 Hz, 1H), 6.83 (s, 1H), 6.33 (d, J=6.0 Hz, 1H), 4.17 (m, 2H), 3.40 (s, 3H), 2.23 (s, 3H), 1.68 (m, 2H), 1.42 (m, 2H), 0.95 (m, 3H) | null | [('d', ['4.1Hz'], '1H', 8.8, 8.8), ('m', [], '3H', 7.87, 7.77), ('m', [], '2H', 7.54, 7.48), ('d', ['8.0Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 6.83, 6.83), ('d', ['6.0Hz'], '1H', 6.33, 6.33), ('m', [], '2H', 4.17, 4.17), ('s', [], '3H', 3.4, 3.4), ('s', [], '3H', 2.23, 2.23), ('m', [], '2H', 1.68, 1.68), ('m', [], '2H'... | 24 | 12 | 24 |
10.1002_anie.201105611 | c1ccc(S(N(c2cc(C)ccc2/C=C/C(OC(C)(C)C)=O)C)(=O)=O)nc1 | 16 | 16 | [0.15146272 0.18671876 0.31204637 0.24726563] | [0.14261818 0.08774414 0.85681465 0.14785157] | 13C NMR | not_known | not_known | 166.7, 157.3, 150.2, 141.4, 140.2, 139.6, 137.8, 131.5, 129.9, 129.8, 127.1, 126.7, 123.2, 119.5, 64.4, 40.9, 30.8, 21.2, 19.2, 13.8 | null | [(166.7, None, None), (157.3, None, None), (150.2, None, None), (141.4, None, None), (140.2, None, None), (139.6, None, None), (137.8, None, None), (131.5, None, None), (129.9, None, None), (129.8, None, None), (127.1, None, None), (126.7, None, None), (123.2, None, None), (119.5, None, None), (64.4, None, None), (40.9... | 20 | 18 | 20 |
10.1002_anie.201105611 | c1ccc(S(N(C)c2cc3ccccc3cc2/C=C/C(=O)OC(C)(C)C)(=O)=O)nc1 | 16 | 16 | [0.15090994 0.65312503 0.31066441 0.72031256] | [0.32835347 0.63906251 0.85792021 0.73906253] | 13C NMR | not_known | not_known | 166.6, 157.4, 150.3, 140.2, 137.8, 137.7, 133.9, 132.7, 132.2, 128.6, 128.2, 127.8, 127.6, 127.4 (2C), 126.7, 123.2, 120.8, 64.5, 41.3, 30.8, 19.2, 13.8 | null | [(166.6, None, None), (157.4, None, None), (150.3, None, None), (140.2, None, None), (137.8, None, None), (137.7, None, None), (133.9, None, None), (132.7, None, None), (132.2, None, None), (128.6, None, None), (128.2, None, None), (127.8, None, None), (127.6, None, None), (127.4, None, None), (126.7, None, None), (123... | 23 | 21 | 22 |
10.1002_anie.201105611 | c1ccc(S(N(C)Cc2c(/C=C/C(OC(C)(C)C)=O)cccc2)(=O)=O)nc1 | 18 | 18 | [0.15063355 0.47460941 0.31259914 0.5417969 ] | [0.13930147 0.44765626 0.85902577 0.67500004] | 1H NMR | not_known | not_known | 8.75(d, J=4.0 Hz, 1H), 8.08 (d, J=15.7 Hz, 1H), 8.00 (d, J=7.8 Hz, 1H), 7.93 (dt, J=1.3, 7.4 Hz, 1H), 7.57 (d, J=7.4 Hz, 1H), 7.57-7.50 (m, 2H), 7.40 (dt, J= 1.3, 7.3 Hz, 1H), 7.33 (t, J= 7.6 Hz, 1H), 6.36 (d, J= 15.7 Hz, 1H), 4.61(s, 2H), 4.21 (m, 2H), 2.79 (s, 3H), 1.69 (m, 2H), 1.43 (m, 2H), 0.96 (m, 3H) | null | [('d', ['4.0Hz'], '1H', 8.75, 8.75), ('d', ['15.7Hz'], '1H', 8.08, 8.08), ('d', ['7.8Hz'], '1H', 8.0, 8.0), ('dt', ['1.3Hz', '7.4Hz'], '1H', 7.93, 7.93), ('d', ['7.4Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.57, 7.5), ('dt', ['1.3Hz', '7.3Hz'], '1H', 7.4, 7.4), ('t', ['7.6Hz'], '1H', 7.33, 7.33), ('d', ['15.7Hz'], '1H'... | 24 | 13 | 24 |
10.1002_anie.201105611 | c1ccc(S(N(C)Cc2c(/C=C/C(OC(C)(C)C)=O)cccc2)(=O)=O)nc1 | 18 | 18 | [0.15063355 0.47460941 0.31259914 0.5417969 ] | [0.13930147 0.44765626 0.85902577 0.67500004] | 13C NMR | not_known | not_known | 166.9, 157.0, 150.1, 140.9, 138.0, 134.8, 133.8, 130.3, 129.6, 128.3, 126.9, 126.7, 122.9, 120.9, 64.6, 52.0, 35.3, 30.7, 19.2, 13.8 | null | [(166.9, None, None), (157.0, None, None), (150.1, None, None), (140.9, None, None), (138.0, None, None), (134.8, None, None), (133.8, None, None), (130.3, None, None), (129.6, None, None), (128.3, None, None), (126.9, None, None), (126.7, None, None), (122.9, None, None), (120.9, None, None), (64.6, None, None), (52.0... | 20 | 18 | 20 |
10.1002_anie.201105611 | c1ccc(S(N(C)CCc2c(/C=C/C(OC(C)(C)C)=O)cccc2)(=O)=O)nc1 | 18 | 18 | [0.15008076 0.71640631 0.28053771 0.79453131] | [0.21530923 0.68906256 0.85902577 0.81093751] | 13C NMR | not_known | not_known | 166.9, 157.4, 150.0, 141.2, 137.9, 137.8, 133.3, 130.8, 130.3, 127.3, 126.7, 126.4, 122.7, 120.7, 64.5, 52.3, 36.2, 32.6, 30.8, 19.2, 13.7 | null | [(166.9, None, None), (157.4, None, None), (150.0, None, None), (141.2, None, None), (137.9, None, None), (137.8, None, None), (133.3, None, None), (130.8, None, None), (130.3, None, None), (127.3, None, None), (126.7, None, None), (126.4, None, None), (122.7, None, None), (120.7, None, None), (64.5, None, None), (52.3... | 21 | 19 | 21 |
10.1002_anie.201105611 | c1ccc(S(N(Cc2c(/C=C/C(OC(C)(C)C)=O)ccc(C)c2)C)(=O)=O)nc1 | 20 | 20 | [0.15035715 0.61757814 0.31232277 0.68867192] | [0.14206539 0.48281251 0.85792021 0.58281253] | 13C NMR | not_known | not_known | 166.4, 157.1, 150.1, 139.7, 138.0, 135.8 (d, J=7.7 Hz), 131.7, 131.6, 130.7 (d, J=2.7 Hz), 126.7, 122.9, 122.1, 117.0 (d, J=20.5 Hz), 113.3 (d, J=22.0 Hz), 64.7, 51.5, 35.2, 30.7, 19.2, 13.7 | null | [(166.4, None, None), (157.1, None, None), (150.1, None, None), (139.7, None, None), (138.0, None, None), (135.8, 'd', 7.7), (131.7, None, None), (131.6, None, None), (130.7, 'd', 2.7), (126.7, None, None), (122.9, None, None), (122.1, None, None), (117.0, 'd', 20.5), (113.3, 'd', 22.0), (64.7, None, None), (51.5, None... | 21 | 19 | 20 |
10.1002_anie.201105611 | c1ccc(S(N(Cc2c(/C=C/C(OC(C)(C)C)=O)ccc(C)c2)C)(=O)=O)nc1 | 20 | 20 | [0.15035715 0.61757814 0.31232277 0.68867192] | [0.14206539 0.48281251 0.85792021 0.58281253] | 1H NMR | not_known | not_known | 8.75(d, J=4.3 Hz, 1H), 8.05-7.99 (m, 2H), 7.93 (dt, J=1.6, 7.6 Hz, 1H), 7.52-7.47 (m, 2H), 7.31 (s, 1H), 7.12 (d, J=7.8 Hz, 1H), 6.32 (d, J= 15.8 Hz, 1H), 4.57 (s, 2H), 4.19 (m, 2H), 2.79 (s, 3H), 2.37 (s, 3H), 1.69 (m, 2H), 1.42 (m, 2H), 0.96 (m, 3H) | null | [('d', ['4.3Hz'], '1H', 8.75, 8.75), ('m', [], '2H', 8.05, 7.99), ('dt', ['1.6Hz', '7.6Hz'], '1H', 7.93, 7.93), ('m', [], '2H', 7.52, 7.47), ('s', [], '1H', 7.31, 7.31), ('d', ['7.8Hz'], '1H', 7.12, 7.12), ('d', ['15.8Hz'], '1H', 6.32, 6.32), ('s', [], '2H', 4.57, 4.57), ('m', [], '2H', 4.19, 4.19), ('s', [], '3H', 2.7... | 26 | 13 | 26 |
10.1002_anie.201105611 | c1ccc(S(N(Cc2c(/C=C/C(OC(C)(C)C)=O)ccc(C)c2)C)(=O)=O)nc1 | 20 | 20 | [0.15035715 0.61757814 0.31232277 0.68867192] | [0.14206539 0.48281251 0.85792021 0.58281253] | 13C NMR | not_known | not_known | 167.0, 157.2, 150.1, 140.7, 138.0, 134.7, 130.9, 130.1, 129.1, 126.8, 126.6, 122.9 (2C), 119.8, 64.5, 51.8, 35.3, 30.7, 21.4, 19.2, 13.7 | null | [(167.0, None, None), (157.2, None, None), (150.1, None, None), (140.7, None, None), (138.0, None, None), (134.7, None, None), (130.9, None, None), (130.1, None, None), (129.1, None, None), (126.8, None, None), (126.6, None, None), (122.9, None, None), (119.8, None, None), (64.5, None, None), (51.8, None, None), (35.3,... | 21 | 19 | 20 |
10.1002_anie.201105611 | C(/C=C/c1ccccc1NC)(OC(C)(C)C)=O | 21 | 21 | [0.15090994 0.63828131 0.29739759 0.69531257] | [0.13930147 0.60859379 0.85957857 0.89609381] | 1H NMR | not_known | not_known | 7.80 (d, J=15.7 Hz, 1H), 7.36 (dd, J=1.4, 7.8 Hz, 1H), 7.28 (m, 1H), 6.72 (t, J=8.2 Hz, 1H), 6.67 (d, J=7.8 Hz, 1H), 6.33 (d, J=15.7 Hz, 1H), 4.20 (m, 2H), 4.10 (bs, 1H), 2.89 (s, 3H), 1.68 (m, 2H), 1.43 (m, 2H), 0.97 (m, 3H) | null | [('d', ['15.7Hz'], '1H', 7.8, 7.8), ('dd', ['1.4Hz', '7.8Hz'], '1H', 7.36, 7.36), ('m', [], '1H', 7.28, 7.28), ('t', ['8.2Hz'], '1H', 6.72, 6.72), ('d', ['7.8Hz'], '1H', 6.67, 6.67), ('d', ['15.7Hz'], '1H', 6.33, 6.33), ('m', [], '2H', 4.2, 4.2), ('brs', [], '1H', 4.1, 4.1), ('s', [], '3H', 2.89, 2.89), ('m', [], '2H',... | 19 | 9 | 19 |
10.1002_anie.201105611 | C(/C=C/c1ccccc1NC)(OC(C)(C)C)=O | 21 | 21 | [0.15090994 0.63828131 0.29739759 0.69531257] | [0.13930147 0.60859379 0.85957857 0.89609381] | 13C NMR | not_known | not_known | 162.4, 140.1, 138.9, 130.6, 128.7, 122.1, 121.8, 120.7, 114.2, 62.8, 34.9, 29.4, 18.9, 13.8 | null | [(162.4, None, None), (140.1, None, None), (138.9, None, None), (130.6, None, None), (128.7, None, None), (122.1, None, None), (121.8, None, None), (120.7, None, None), (114.2, None, None), (62.8, None, None), (34.9, None, None), (29.4, None, None), (18.9, None, None), (13.8, None, None)] | 14 | 12 | 14 |
10.1002_anie.201105611 | C(/C=C/c1ccccc1NC)#N | 22 | 22 | [0.15090994 0.12890626 0.270864 0.18593751] | [0.13874869 0.09082032 0.85902577 0.23222657] | 1H NMR | not_known | not_known | 7.49 (d, J=16.3 Hz, 1H), 7.33 (d, J=7.5 Hz, 1H), 7.28 (m, 1H), 6.74 (t, J=7.5 Hz, 1H), 6.69 (d, J=8.3 Hz, 1H), 5.78 (d, J=16.3 Hz, 1H), 3.90 (bs, 1H), 2.89 (d, J=4.7 Hz, 3H) | null | [('d', ['16.3Hz'], '1H', 7.49, 7.49), ('d', ['7.5Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 7.28, 7.28), ('t', ['7.5Hz'], '1H', 6.74, 6.74), ('d', ['8.3Hz'], '1H', 6.69, 6.69), ('d', ['16.3Hz'], '1H', 5.78, 5.78), ('brs', [], '1H', 3.9, 3.9), ('d', ['4.7Hz'], '3H', 2.89, 2.89)] | 10 | 8 | 10 |
10.1002_anie.201105611 | C(/C=C/c1ccccc1NC)#N | 22 | 22 | [0.15090994 0.12890626 0.270864 0.18593751] | [0.13874869 0.09082032 0.85902577 0.23222657] | 13C NMR | not_known | not_known | 147.2, 146.3 (2C), 132.5, 127.4, 119.5, 118.7, 117.5, 111.3, 96.0, 30.6 | null | [(147.2, None, None), (146.3, None, None), (132.5, None, None), (127.4, None, None), (119.5, None, None), (118.7, None, None), (117.5, None, None), (111.3, None, None), (96.0, None, None), (30.6, None, None)] | 10 | 10 | 10 |
10.1002_anie.201105611 | C(CC1c2ccccc2CN1C)(OC(C)(C)C)=O | 22 | 22 | [0.14952798 0.26757814 0.28026131 0.31601565] | [0.13709035 0.24062501 0.85902577 0.38125001] | 1H NMR | not_known | not_known | 7.27-7.14 (m, 4H), 4.26 (d, J=12.9 Hz, 1H), 4.24-4.12 (m, 3H), 3.70 (d, J=12.9 Hz, 1H), 2.75-2.71 (m, 2H), 2.56 (s, 3H), 1.62 (m, 2H), 1.38 (m, 2H), 0.92 (m, 3H) | null | [('m', [], '4H', 7.27, 7.14), ('d', ['12.9Hz'], '1H', 4.26, 4.26), ('m', [], '3H', 4.24, 4.12), ('d', ['12.9Hz'], '1H', 3.7, 3.7), ('m', [], '2H', 2.75, 2.71), ('s', [], '3H', 2.56, 2.56), ('m', [], '2H', 1.62, 1.62), ('m', [], '2H', 1.38, 1.38), ('m', [], '3H', 0.92, 0.92)] | 21 | 9 | 21 |
10.1002_anie.201105611 | C(CC1c2ccccc2CN1C)(OC(C)(C)C)=O | 22 | 22 | [0.14952798 0.26757814 0.28026131 0.31601565] | [0.13709035 0.24062501 0.85902577 0.38125001] | 13C NMR | not_known | not_known | 172.1, 142.6, 139.3, 127.2, 126.9, 122.7 (2C), 67.1, 64.5, 60.5, 40.7, 39.7, 30.6, 19.1, 13.6 | null | [(172.1, None, None), (142.6, None, None), (139.3, None, None), (127.2, None, None), (126.9, None, None), (122.7, None, None), (67.1, None, None), (64.5, None, None), (60.5, None, None), (40.7, None, None), (39.7, None, None), (30.6, None, None), (19.1, None, None), (13.6, None, None)] | 15 | 13 | 14 |
10.1002_anie.201105611 | C(CC1c2ccccc2CCN1C)(OC(C)(C)C)=O | 22 | 22 | [0.14952798 0.58828126 0.27943213 0.64140628] | [0.13819592 0.55390629 0.85957857 0.67421876] | 1H NMR | not_known | not_known | 7.15-7.06 (m, 4H), 4.12 (m, 2H), 3.11 (m, 1H), 2.93 (m, 1H), 2.84-2.74 (m, 3H), 2.62-2.49 (m, 2H), 2.47 (s, 3H), 1.60 (m, 2H), 1.35 (m, 2H), 0.92 (m, 3H) | null | [('m', [], '4H', 7.15, 7.06), ('m', [], '2H', 4.12, 4.12), ('m', [], '1H', 3.11, 3.11), ('m', [], '1H', 2.93, 2.93), ('m', [], '3H', 2.84, 2.74), ('m', [], '2H', 2.62, 2.49), ('s', [], '3H', 2.47, 2.47), ('m', [], '2H', 1.6, 1.6), ('m', [], '2H', 1.35, 1.35), ('m', [], '3H', 0.92, 0.92)] | 23 | 10 | 23 |
10.1002_anie.201105611 | C(CC1c2ccccc2CCN1C)(OC(C)(C)C)=O | 22 | 22 | [0.14952798 0.58828126 0.27943213 0.64140628] | [0.13819592 0.55390629 0.85957857 0.67421876] | 13C NMR | not_known | not_known | 172.3, 137.8, 134.1, 129.0, 127.3, 126.3, 129.0, 64.4, 60.0, 46.3, 42.3, 41.0, 30.7, 25.1, 19.1, 13.7 | null | [(172.3, None, None), (137.8, None, None), (134.1, None, None), (129.0, None, None), (127.3, None, None), (126.3, None, None), (129.0, None, None), (64.4, None, None), (60.0, None, None), (46.3, None, None), (42.3, None, None), (41.0, None, None), (30.7, None, None), (25.1, None, None), (19.1, None, None), (13.7, None,... | 16 | 14 | 16 |
10.1002_anie.201105611 | C(Cc1c(C(OC)=O)[nH]c2ccccc12)(OC)=O | 23 | 23 | [0.14123622 0.12441407 0.27666821 0.17890626] | [0.29269894 0.11132813 0.85902577 0.19101563] | 1H NMR | not_known | not_known | 9.15 (s, 1H), 7.65 (d, J = 8.1 Hz, 1H), 7.32 (q, J = 8.4 Hz, 2H), 7.20-7.12 (m, 1H), 4.20 (s, 2H), 3.89 (s, 3H), 3.72 (s, 3H) | null | [('s', [], '1H', 9.15, 9.15), ('d', ['8.1Hz'], '1H', 7.65, 7.65), ('q', ['8.4Hz'], '2H', 7.32, 7.32), ('m', [], '1H', 7.2, 7.12), ('s', [], '2H', 4.2, 4.2), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.72, 3.72)] | 13 | 8 | 13 |
10.1002_anie.201105611 | C(Cc1c(C(OC)=O)[nH]c2ccccc12)(OC)=O | 23 | 23 | [0.14123622 0.12441407 0.27666821 0.17890626] | [0.29269894 0.11132813 0.85902577 0.19101563] | 13C NMR | not_known | not_known | 171.9, 162.4, 135.9, 127.8, 125.7, 124.2, 120.6, 120.5, 115.8, 112.1, 52.1, 51.8, 30.5 | null | [(171.9, None, None), (162.4, None, None), (135.9, None, None), (127.8, None, None), (125.7, None, None), (124.2, None, None), (120.6, None, None), (120.5, None, None), (115.8, None, None), (112.1, None, None), (52.1, None, None), (51.8, None, None), (30.5, None, None)] | 13 | 13 | 13 |
10.1002_anie.201105611 | COC(=O)Cc1c(C(=O)OC)[nH]c2ccc(Cl)cc12 | 23 | 23 | [0.14510571 0.67421876 0.30790049 0.72890626] | [0.32393122 0.66757818 0.85792021 0.74570318] | 1H NMR | not_known | not_known | 9.11 (s, 1H), 7.58 (s, 1H), 7.21 (s, 2H), 4.12 (s, 2H), 3.89 (s, 3H), 3.74 (s, 3H) | null | [('s', [], '1H', 9.11, 9.11), ('s', [], '1H', 7.58, 7.58), ('s', [], '2H', 7.21, 7.21), ('s', [], '2H', 4.12, 4.12), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.74, 3.74)] | 12 | 7 | 12 |
10.1002_anie.201105611 | COC(=O)Cc1c(C(=O)OC)[nH]c2ccc(Cl)cc12 | 23 | 23 | [0.14510571 0.67421876 0.30790049 0.72890626] | [0.32393122 0.66757818 0.85792021 0.74570318] | 13C NMR | not_known | not_known | 171.7, 161.9, 134.1, 128.7, 126.4, 126.2, 125.4, 119.7, 115.1, 113.2, 52.2, 52.0, 30.2 | null | [(171.7, None, None), (161.9, None, None), (134.1, None, None), (128.7, None, None), (126.4, None, None), (126.2, None, None), (125.4, None, None), (119.7, None, None), (115.1, None, None), (113.2, None, None), (52.2, None, None), (52.0, None, None), (30.2, None, None)] | 13 | 13 | 13 |
10.1002_anie.201105611 | C(Cc1c(C(OC)=O)[nH]c2ccc(C(OC)=O)cc12)(OC)=O | 23 | 23 | [0.14510571 0.82343754 0.33940917 0.87812504] | [0.35599268 0.81718753 0.85792021 0.89531253] | 1H NMR | not_known | not_known | 9.35 (s, 1H), 8.39 (s, 1H), 7.94 (dd, J = 8.7, 1.4 Hz, 1H), 7.30 (d, J = 8.7 Hz, 1H), 4.19 (s, 2H), 3.93 (s, 3H), 3.88 (s, 3H), 3.73 (s, 3H) | null | [('s', [], '1H', 9.35, 9.35), ('s', [], '1H', 8.39, 8.39), ('dd', ['8.7Hz', '1.4Hz'], '1H', 7.94, 7.94), ('d', ['8.7Hz'], '1H', 7.3, 7.3), ('s', [], '2H', 4.19, 4.19), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.73, 3.73)] | 15 | 8 | 15 |
10.1002_anie.201105611 | C(Cc1c(C(OC)=O)[nH]c2ccc(C(OC)=O)cc12)(OC)=O | 23 | 23 | [0.14510571 0.82343754 0.33940917 0.87812504] | [0.35599268 0.81718753 0.85792021 0.89531253] | 13C NMR | not_known | not_known | 171.7, 167.6, 161.9, 138.1, 127.4, 126.5, 125.7, 123.7, 122.8, 117.1, 111.8, 52.2, 52.0 (2C), 30.2 | null | [(171.7, None, None), (167.6, None, None), (161.9, None, None), (138.1, None, None), (127.4, None, None), (126.5, None, None), (125.7, None, None), (123.7, None, None), (122.8, None, None), (117.1, None, None), (111.8, None, None), (52.2, None, None), (52.0, None, None), (30.2, None, None)] | 15 | 15 | 14 |
10.1002_anie.201105611 | C(c1c(C)c2ccccc2[nH]1)(OC)=O | 24 | 24 | [0.14455292 0.18945314 0.27694461 0.24140626] | [0.14482931 0.15478516 0.85902577 0.25468751] | 1H NMR | not_known | not_known | 8.68 (s, 1H), 7.67 (d, J = 8.1 Hz, 1H), 7.47-7.28 (m, 2H), 7.15 (td, J = 7.2, 0.6 Hz, 1H), 3.96 (d, J = 0.7 Hz, 3H), 2.62 (d, J = 0.6 Hz, 3H) | null | [('s', [], '1H', 8.68, 8.68), ('d', ['8.1Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.47, 7.28), ('td', ['7.2Hz', '0.6Hz'], '1H', 7.15, 7.15), ('d', ['0.7Hz'], '3H', 3.96, 3.96), ('d', ['0.6Hz'], '3H', 2.62, 2.62)] | 11 | 7 | 11 |
10.1002_adsc.201000944 | Cc1ccc(S(=O)(=O)N(CC=C)CC(=C)C)cc1 | 0 | 0 | [0.49031911 0.77656254 0.5809756 0.83750006] | [0.08955095 0.86015628 0.90988185 0.91796882] | 1H NMR | not_known | CDCl3 | 1.69 (s, 3H), 2.43 (s, 3H), 3.70 (s, 2H), 3.77 (d, J = 6.6 Hz, 2H), 4.85 (s, 1H), 4.91 (s, 1H), 5.06-5.10 (m, 2H), 5.48-5.56 (m, 1H), 7.29 (d, J = 7.8 Hz, 2H), 7.71 (d, J = 8.0 Hz, 2H) | null | [('s', [], '3H', 1.69, 1.69), ('s', [], '3H', 2.43, 2.43), ('s', [], '2H', 3.7, 3.7), ('d', ['6.6Hz'], '2H', 3.77, 3.77), ('s', [], '1H', 4.85, 4.85), ('s', [], '1H', 4.91, 4.91), ('m', [], '2H', 5.1, 5.06), ('m', [], '1H', 5.56, 5.48), ('d', ['7.8Hz'], '2H', 7.29, 7.29), ('d', ['8.0Hz'], '2H', 7.71, 7.71)] | 19 | 9 | 19 |
10.1002_adsc.201000944 | Cc1ccc(S(=O)(=O)N(CCC=C)CC(=C)C)cc1 | 1 | 1 | [0.49059551 0.19990235 0.5815284 0.27500002] | [0.08844538 0.3042969 0.90988185 0.4683594 ] | 1H NMR | not_known | CDCl3 | 1.72 (s, 3H), 2.23 (q, J = 7.5 Hz, 2H), 2.42 (s, 3H), 3.12-3.15 (m, 2H), 3.70 (s, 2H), 4.89-4.91 (m, 2H), 4.97-5.02 (m, 2H), 5.65 (ddt, J = 17.2, 10.3, 6.9 Hz, 1H), 7.30 (d, J = 8.1 Hz, 2H), 7.70 (d, J = 8.6 Hz, 2H) | null | [('s', [], '3H', 1.72, 1.72), ('q', ['7.5Hz'], '2H', 2.23, 2.23), ('s', [], '3H', 2.42, 2.42), ('m', [], '2H', 3.15, 3.12), ('s', [], '2H', 3.7, 3.7), ('m', [], '2H', 4.91, 4.89), ('m', [], '2H', 5.02, 4.97), ('ddt', ['17.2Hz', '10.3Hz', '6.9Hz'], '1H', 5.65, 5.65), ('d', ['8.1Hz'], '2H', 7.3, 7.3), ('d', ['8.6Hz'], '2... | 21 | 10 | 21 |
10.1002_adsc.201000944 | Cc1ccc(S(=O)(=O)N(CCCC=C)CC(=C)C)cc1 | 1 | 1 | [0.49031911 0.50234376 0.5809756 0.59296879] | [0.08844538 0.625 0.91098746 0.80937503] | 1H NMR | not_known | CDCl3 | 1.54-1.61 (m, 2H), 1.72 (s, 3H), 1.97 (qt, J = 6.6, 1,1 Hz, 2H), 2.42 (s, 3H), 3.05-3.08 (m, 2H), 3.68 (s, 2H), 4.87-4.90 (m, 2H), 4.93-4.99 (m, 2H), 5.72 (ddt, J = 16.9, 10.3, 6.6 Hz, 1H), 7.30 (d, J = 8.6 Hz, 2H), 7.69 (d, J = 8.3 Hz, 2H) | null | [('m', [], '2H', 1.61, 1.54), ('s', [], '3H', 1.72, 1.72), ('qt', ['6.6Hz', '1Hz', '1Hz'], '2H', 1.97, 1.97), ('s', [], '3H', 2.42, 2.42), ('m', [], '2H', 3.08, 3.05), ('s', [], '2H', 3.68, 3.68), ('m', [], '2H', 4.9, 4.87), ('m', [], '2H', 4.99, 4.93), ('ddt', ['16.9Hz', '10.3Hz', '6.6Hz'], '1H', 5.72, 5.72), ('d', ['... | 23 | 11 | 23 |
10.1002_adsc.201000944 | Cc1ccc(S(=O)(=O)N(CCCCC=C)CC(=C)C)cc1 | 2 | 2 | [0.49031911 0.06855469 0.5809756 0.17246094] | [0.08899817 0.19746094 0.91264577 0.38300782] | 1H NMR | not_known | CDCl3 | 1.28 (quint, J = 7.5 Hz, 2H), 1.42-1.50 (m, 2H), 1.70 (s, 3H), 1.98 (q, J = 7.5 Hz, 2H), 2.41 (s, 3H), 3.05 (t, J = 7.7 Hz, 2H), 3.67 (s, 2H), 4.84-4.89 (m, 2H), 4.89-4.97 (m, 2H), 5.72 (ddt, J = 16.9, 10.3, 6.6Hz, 1H), 7.28 (d, J = 8.3 Hz, 2H), 7.68 (d, J = 8.3 Hz, 2H) | null | [('p', ['7.5Hz'], '2H', 1.28, 1.28), ('m', [], '2H', 1.5, 1.42), ('s', [], '3H', 1.7, 1.7), ('q', ['7.5Hz'], '2H', 1.98, 1.98), ('s', [], '3H', 2.41, 2.41), ('t', ['7.7Hz'], '2H', 3.05, 3.05), ('s', [], '2H', 3.67, 3.67), ('m', [], '2H', 4.89, 4.84), ('m', [], '2H', 4.97, 4.89), ('ddt', ['16.9Hz', '10.3Hz', '6.6Hz'], '... | 25 | 12 | 25 |
10.1002_adsc.201000944 | C=CCC(O)(CC=C)CCC(=C)C | 2 | 2 | [0.62353993 0.49414066 0.77168594 0.56445316] | [0.08899817 0.60312502 0.91098746 0.80781254] | 1H NMR | not_known | CDCl3 | 1.59-1.62 (m, 2H), 1.74 (s, 3H), 2.07-2.10 (m, 2H), 2.21-2.29 (m, 4H), 4.69-4.71 (m, 2H), 5.11-5.17 (m, 4H), 5.86 (ddt, J = 17.8, 10.3, 7.5Hz, 2H) | null | [('m', [], '2H', 1.62, 1.59), ('s', [], '3H', 1.74, 1.74), ('m', [], '2H', 2.1, 2.07), ('m', [], '4H', 2.29, 2.21), ('m', [], '2H', 4.71, 4.69), ('m', [], '4H', 5.17, 5.11), ('ddt', ['17.8Hz', '10.3Hz', '7.5Hz'], '2H', 5.86, 5.86)] | 20 | 8 | 19 |
10.1002_adsc.201000944 | C=CCC(O)(CC=C)CCC(=C)C | 2 | 2 | [0.62353993 0.49414066 0.77168594 0.56445316] | [0.08899817 0.60312502 0.91098746 0.80781254] | 13C NMR | not_known | CDCl3 | 22.58, 31.58, 37.13, 43.65, 73.35, 109.78, 118.77, 133.59, 146.07 | null | [(22.58, None, None), (31.58, None, None), (37.13, None, None), (43.65, None, None), (73.35, None, None), (109.78, None, None), (118.77, None, None), (133.59, None, None), (146.07, None, None)] | 12 | 9 | 9 |
10.1002_adsc.201000944 | Cc1ccc(S(=O)(=O)N2CC=C(C)C2)cc1 | 4 | 4 | [0.48810794 0.55390629 0.58208116 0.58906254] | [0.08899817 0.61796878 0.90932904 0.69765626] | 1H NMR | not_known | CDCl3 | 1.66 (d, J = 0.9 Hz, 3H), 2.43 (s, 3H), 3.94-3.99 (m, 2H), 4.05-4.09 (m, 2H), 5.24-5.26 (m, 1H), 7.32 (d, J = 8.2 Hz, 2H), 7.72 (d, J = 8.2 Hz, 2H) | null | [('d', ['0.9Hz'], '3H', 1.66, 1.66), ('s', [], '3H', 2.43, 2.43), ('m', [], '2H', 3.99, 3.94), ('m', [], '2H', 4.09, 4.05), ('m', [], '1H', 5.26, 5.24), ('d', ['8.2Hz'], '2H', 7.32, 7.32), ('d', ['8.2Hz'], '2H', 7.72, 7.72)] | 15 | 7 | 15 |
10.1002_adsc.201000944 | Cc1ccc(S(=O)(=O)N2CCC=C(C)C2)cc1 | 4 | 4 | [0.49170107 0.73203131 0.58042285 0.77890631] | [0.08899817 0.81015631 0.90988185 0.88984379] | 1H NMR | not_known | CDCl3 | 1.63 (d, J = 1.5 Hz, 3H), 2.14-2.19 (m, 2H), 2.43 (s, 3H), 3.11 (t, J = 5.7 Hz, 2H), 3.41 (s, 2H), 5.43-5.45 (m, 1H), 7.33 (d, J = 8.0 Hz, 2H), 7.68 (d, J = 8.3 Hz, 2H) | null | [('d', ['1.5Hz'], '3H', 1.63, 1.63), ('m', [], '2H', 2.19, 2.14), ('s', [], '3H', 2.43, 2.43), ('t', ['5.7Hz'], '2H', 3.11, 3.11), ('s', [], '2H', 3.41, 3.41), ('m', [], '1H', 5.45, 5.43), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('d', ['8.3Hz'], '2H', 7.68, 7.68)] | 17 | 8 | 17 |
10.1002_adsc.201000944 | Cc1ccc(S(=O)(=O)N2CCCC=C(C)C2)cc1 | 5 | 5 | [0.4897663 0.07275391 0.5815284 0.1303711 ] | [0.08955095 0.15410157 0.91098746 0.25371095] | 1H NMR | not_known | CDCl3 | 1.71 (s, 3H), 1.75-1.79 (m, 2H), 2.08-2.13 (m, 2H), 2.42 (s, 3H), 3.37 (t, J = 6.3 Hz, 2H), 3.73 (s, 2H), 5.46-5.49 (m, 1H), 7.29 (d, J = 7.8 Hz, 2H), 7.67 (d, J = 8.4 Hz, 2H) | null | [('s', [], '3H', 1.71, 1.71), ('m', [], '2H', 1.79, 1.75), ('m', [], '2H', 2.13, 2.08), ('s', [], '3H', 2.42, 2.42), ('t', ['6.3Hz'], '2H', 3.37, 3.37), ('s', [], '2H', 3.73, 3.73), ('m', [], '1H', 5.49, 5.46), ('d', ['7.8Hz'], '2H', 7.29, 7.29), ('d', ['8.4Hz'], '2H', 7.67, 7.67)] | 19 | 9 | 19 |
10.1002_adsc.201000944 | C=C(C)CCC1(O)CC=CC1 | 7 | 7 | [0.4659966 0.09082032 0.58208116 0.14550782] | [0.0878926 0.19726564 0.91043465 0.31796877] | 1H NMR | not_known | CDCl3 | 1.62 (br, 1H), 1.76 (s, 3H), 1.80-1.83 (m, 2H), 2.14-2.18 (m, 2H), 2.39 (d, J = 18.3 Hz, 2H), 2.49 (d, J = 18.9 Hz, 2H), 4.72 (s, 2H), 5.71 (s, 2H) | null | [('br', [], '1H', 1.62, 1.62), ('s', [], '3H', 1.76, 1.76), ('m', [], '2H', 1.83, 1.8), ('m', [], '2H', 2.18, 2.14), ('d', ['18.3Hz'], '2H', 2.39, 2.39), ('d', ['18.9Hz'], '2H', 2.49, 2.49), ('s', [], '2H', 4.72, 4.72), ('s', [], '2H', 5.71, 5.71)] | 16 | 7 | 16 |
10.1002_adsc.201000944 | C=C(C)CCC1(O)CC=CC1 | 7 | 7 | [0.4659966 0.09082032 0.58208116 0.14550782] | [0.0878926 0.19726564 0.91043465 0.31796877] | 13C NMR | not_known | CDCl3 | 22.63, 32.99, 39.02, 47.08, 81.37, 109.72, 128.65, 146.29 | null | [(22.63, None, None), (32.99, None, None), (39.02, None, None), (47.08, None, None), (81.37, None, None), (109.72, None, None), (128.65, None, None), (146.29, None, None)] | 10 | 8 | 8 |
10.1002_adsc.201000944 | C=CCC1(O)CC=C(C)CC1 | 7 | 7 | [0.48368571 0.35039065 0.58539788 0.41757815] | [0.08844538 0.45390628 0.90988185 0.57578127] | 1H NMR | not_known | CDCl3 | 1.56-1.71 (m, 5H), 1.93-2.03 (m, 2H), 2.11-2.17 (m, 2H), 2.21-2.30 (m, 2H), 5.11-5.17 (m, 2H), 5.28-5.30 (m, 1H), 5.92 (ddt, J = 17.8, 10.3, 7.5 Hz, 1H) | null | [('m', [], '5H', 1.71, 1.56), ('m', [], '2H', 2.03, 1.93), ('m', [], '2H', 2.17, 2.11), ('m', [], '2H', 2.3, 2.21), ('m', [], '2H', 5.17, 5.11), ('m', [], '1H', 5.3, 5.28), ('ddt', ['17.8Hz', '10.3Hz', '7.5Hz'], '1H', 5.92, 5.92)] | 16 | 9 | 15 |
10.1002_adsc.201000944 | C=CCC1(O)CC=C(C)CC1 | 7 | 7 | [0.48368571 0.35039065 0.58539788 0.41757815] | [0.08844538 0.45390628 0.90988185 0.57578127] | 13C NMR | not_known | CDCl3 | 23.25, 27.46, 33.34, 37.92, 45.44, 69.67, 118.39, 118.66, 133.62, 133.72 | null | [(23.25, None, None), (27.46, None, None), (33.34, None, None), (37.92, None, None), (45.44, None, None), (69.67, None, None), (118.39, None, None), (118.66, None, None), (133.62, None, None), (133.72, None, None)] | 10 | 10 | 10 |
10.1002_adsc.201000944 | CC1=C(CCCCl)c2ccccc2CCC1 | 8 | 8 | [0.47484115 0.54453127 0.59368963 0.62578128] | [0.08844538 0.65312503 0.91098746 0.77421878] | 1H NMR | not_known | CDCl3 | 1.75 (quint, J = 6.6 Hz, 2H), 1.81 (t, J = 7.2 Hz, 2H), 1.97 (s, 3H), 2.07 (quint, J = 6.9 Hz, 2H), 2.49 (t, J = 7.2 Hz, 2H), 2.65 (t, J = 7.8 Hz, 2H), 3.45 (t, J = 6.6 Hz, 2H), 7.11-7.16 (m, 2H), 7.20-7.23 (m, 2H) | null | [('p', ['6.6Hz'], '2H', 1.75, 1.75), ('t', ['7.2Hz'], '2H', 1.81, 1.81), ('s', [], '3H', 1.97, 1.97), ('p', ['6.9Hz'], '2H', 2.07, 2.07), ('t', ['7.2Hz'], '2H', 2.49, 2.49), ('t', ['7.8Hz'], '2H', 2.65, 2.65), ('t', ['6.6Hz'], '2H', 3.45, 3.45), ('m', [], '2H', 7.16, 7.11), ('m', [], '2H', 7.23, 7.2)] | 19 | 11 | 19 |
10.1002_adsc.201000944 | CC1=C(CCCCl)c2ccccc2CCC1 | 8 | 8 | [0.47484115 0.54453127 0.59368963 0.62578128] | [0.08844538 0.65312503 0.91098746 0.77421878] | 13C NMR | not_known | CDCl3 | 19.85, 29.54, 31.98, 32.14, 32.19, 33.29, 45.03, 126.00, 126.07, 126.11, 128.44, 131.97, 133.77, 140.83, 142.29 | null | [(19.85, None, None), (29.54, None, None), (31.98, None, None), (32.14, None, None), (32.19, None, None), (33.29, None, None), (45.03, None, None), (126.0, None, None), (126.07, None, None), (126.11, None, None), (128.44, None, None), (131.97, None, None), (133.77, None, None), (140.83, None, None), (142.29, None, None... | 15 | 15 | 15 |
10.1021_ol500864r | c1ccc(CN/C(=N\c2ccccc2)c2ccccc2)cc1 | 2 | 2 | [0.14995474 0.12167969 0.30073797 0.23515626] | [0.1474693 0.24843751 0.84836274 0.43125002] | 1H NMR | 300 MHz | DMSO-d6 | 7.51 (s, 1H), 7.39 (d, J = 7.1 Hz, 2H), 7.31 (t, J = 7.4 Hz, 2H), 7.27-7.14 (m, 6H), 6.94 (t, J = 7.6 Hz, 2H), 6.64 (t, J = 7.1 Hz, 1H), 6.42 (d, J = 7.6 Hz, 2H), 4.55 (d, J = 4.7 Hz, 2H) | null | [('s', [], '1H', 7.51, 7.51), ('d', ['7.1Hz'], '2H', 7.39, 7.39), ('t', ['7.4Hz'], '2H', 7.31, 7.31), ('m', [], '6H', 7.27, 7.14), ('t', ['7.6Hz'], '2H', 6.94, 6.94), ('t', ['7.1Hz'], '1H', 6.64, 6.64), ('d', ['7.6Hz'], '2H', 6.42, 6.42), ('d', ['4.7Hz'], '2H', 4.55, 4.55)] | 18 | 11 | 18 |
10.1021_ol500864r | c1ccc(CN/C(=N\c2ccccc2)c2ccccc2)cc1 | 2 | 2 | [0.14995474 0.12167969 0.30073797 0.23515626] | [0.1474693 0.24843751 0.84836274 0.43125002] | 13C NMR | 100 MHz | CDCl3 | 157.21, 150.94, 139.12, 135.23, 129.39, 128.90, 128.76, 128.55, 128.47, 128.34, 127.64, 123.28, 121.54, 46.35 | null | [(157.21, None, None), (150.94, None, None), (139.12, None, None), (135.23, None, None), (129.39, None, None), (128.9, None, None), (128.76, None, None), (128.55, None, None), (128.47, None, None), (128.34, None, None), (127.64, None, None), (123.28, None, None), (121.54, None, None), (46.35, None, None)] | 20 | 14 | 14 |
10.1021_ol500864r | Clc1ccc(/C(=N/c2ccccc2)NCc2ccccc2)cc1 | 2 | 2 | [0.15133554 0.47109376 0.33415331 0.58828126] | [0.14691699 0.60312502 0.85057205 0.75625001] | 1H NMR | 300 MHz | CDCl3 | 7.46-7.30 (m, 5H), 7.18 (s, 4H), 7.08 (t, J = 7.4 Hz, 2H), 6.84 (t, J = 7.2 Hz, 1H), 6.65 (d, J = 7.3 Hz, 2H), 4.75 (s, 1H), 4.67 (s, 2H) | null | [('m', [], '5H', 7.46, 7.3), ('s', [], '4H', 7.18, 7.18), ('t', ['7.4Hz'], '2H', 7.08, 7.08), ('t', ['7.2Hz'], '1H', 6.84, 6.84), ('d', ['7.3Hz'], '2H', 6.65, 6.65), ('s', [], '1H', 4.75, 4.75), ('s', [], '2H', 4.67, 4.67)] | 17 | 10 | 17 |
10.1021_ol500864r | Clc1ccc(/C(=N/c2ccccc2)NCc2ccccc2)cc1 | 2 | 2 | [0.15133554 0.47109376 0.33415331 0.58828126] | [0.14691699 0.60312502 0.85057205 0.75625001] | 13C NMR | 125 MHz | CDCl3 | 156.15, 150.66, 138.94, 135.42, 133.54, 130.17, 128.97, 128.81, 128.74, 128.37, 127.75, 123.15, 121.82, 46.41 | null | [(156.15, None, None), (150.66, None, None), (138.94, None, None), (135.42, None, None), (133.54, None, None), (130.17, None, None), (128.97, None, None), (128.81, None, None), (128.74, None, None), (128.37, None, None), (127.75, None, None), (123.15, None, None), (121.82, None, None), (46.41, None, None)] | 20 | 14 | 14 |
10.1021_ol500864r | Fc1ccccc1C(=Nc1ccccc1)NCc1ccccc1 | 2 | 3 | [0.1502309 0.79804692 0.30101414 0.91093753] | [0.1474693 0.09355469 0.84891508 0.24785157] | 1H NMR | 300 MHz | CDCl3 | 7.47-7.15 (m, 7H), 7.12-6.90 (m, 4H), 6.81 (t, J = 7.2 Hz, 1H), 6.70 (d, J = 7.1 Hz, 2H), 4.71 (s, 3H) | null | [('m', [], '7H', 7.47, 7.15), ('m', [], '4H', 7.12, 6.9), ('t', ['7.2Hz'], '1H', 6.81, 6.81), ('d', ['7.1Hz'], '2H', 6.7, 6.7), ('s', [], '3H', 4.71, 4.71)] | 17 | 12 | 17 |
10.1021_ol500864r | Fc1ccccc1C(=Nc1ccccc1)NCc1ccccc1 | 2 | 3 | [0.1502309 0.79804692 0.30101414 0.91093753] | [0.1474693 0.09355469 0.84891508 0.24785157] | 13C NMR | 125 MHz | CDCl3 | 160.08, 158.11, 152.74, 150.61, 138.90, 131.18 (d, J = 7.7 Hz), 130.47, 128.86, 128.43, 128.23, 127.61, 124.19, 122.58, 122.03, 115.98 (d, J = 21.7 Hz), 46.26 | null | [(160.08, None, None), (158.11, None, None), (152.74, None, None), (150.61, None, None), (138.9, None, None), (131.18, 'd', 7.7), (130.47, None, None), (128.86, None, None), (128.43, None, None), (128.23, None, None), (127.61, None, None), (124.19, None, None), (122.58, None, None), (122.03, None, None), (115.98, 'd', ... | 20 | 16 | 16 |
10.1021_ol500864r | C(F)(F)(F)c1cccc(/C(=N/c2ccccc2)NCc2ccccc2)c1 | 3 | 3 | [0.15105939 0.28828126 0.3438189 0.4011719 ] | [0.1474693 0.41757815 0.85719987 0.59882817] | 1H NMR | 300 MHz | CDCl3 | 7.57-7.28 (m, 9H), 7.07 (t, J = 7.4 Hz, 2H), 6.83 (t, J = 6.8 Hz, 1H), 6.64 (d, J = 7.5 Hz, 2H), 4.83 (s, 1H), 4.69 (s, 2H) | null | [('m', [], '9H', 7.57, 7.28), ('t', ['7.4Hz'], '2H', 7.07, 7.07), ('t', ['6.8Hz'], '1H', 6.83, 6.83), ('d', ['7.5Hz'], '2H', 6.64, 6.64), ('s', [], '1H', 4.83, 4.83), ('s', [], '2H', 4.69, 4.69)] | 17 | 12 | 17 |
10.1021_ol500864r | [N+](=O)([O-])c1ccc(/C(=N/c2ccccc2)NCc2ccccc2)cc1 | 3 | 3 | [0.15133554 0.63671875 0.3479613 0.75703129] | [0.14691699 0.76953132 0.85001971 0.89609381] | 1H NMR | 300 MHz | CDCl3 | 8.07 (s, 2H), 7.64-7.24 (m, 7H), 7.09 (s, 2H), 6.86 (s, 1H), 6.65 (s, 2H), 4.68 (s, 3H) | null | [('s', [], '2H', 8.07, 8.07), ('m', [], '7H', 7.64, 7.24), ('s', [], '2H', 7.09, 7.09), ('s', [], '1H', 6.86, 6.86), ('s', [], '2H', 6.65, 6.65), ('s', [], '3H', 4.68, 4.68)] | 17 | 10 | 17 |
10.1021_ol500864r | [N+](=O)([O-])c1ccc(/C(=N/c2ccccc2)NCc2ccccc2)cc1 | 3 | 3 | [0.15133554 0.63671875 0.3479613 0.75703129] | [0.14691699 0.76953132 0.85001971 0.89609381] | 13C NMR | 125 MHz | CDCl3 | 154.84, 149.81, 147.93, 141.26, 138.32, 129.70, 128.86, 128.75, 128.19, 127.73, 123.59, 122.83, 122.16, 46.33 | null | [(154.84, None, None), (149.81, None, None), (147.93, None, None), (141.26, None, None), (138.32, None, None), (129.7, None, None), (128.86, None, None), (128.75, None, None), (128.19, None, None), (127.73, None, None), (123.59, None, None), (122.83, None, None), (122.16, None, None), (46.33, None, None)] | 20 | 14 | 14 |
10.1021_ol500864r | O(C)c1ccc(/C(=N/c2ccccc2)NCc2ccccc2)cc1 | 4 | 4 | [0.15105939 0.11972657 0.34989441 0.23652344] | [0.14802163 0.25078126 0.85057205 0.43125002] | 1H NMR | 300 MHz | CDCl3 | 7.54-7.27 (m, 5H), 7.17 (dd, J = 8.9, 4.1 Hz, 2H), 7.10 (dd, J = 12.7, 5.3 Hz, 2H), 6.96-6.75 (m, 2H), 6.75-6.65 (m, 3H), 4.80 (s, 1H), 4.68 (s, 2H), 3.74 (s, 3H) | null | [('m', [], '5H', 7.54, 7.27), ('dd', ['8.9Hz', '4.1Hz'], '2H', 7.17, 7.17), ('dd', ['12.7Hz', '5.3Hz'], '2H', 7.1, 7.1), ('m', [], '2H', 6.96, 6.75), ('m', [], '3H', 6.75, 6.65), ('s', [], '1H', 4.8, 4.8), ('s', [], '2H', 4.68, 4.68), ('s', [], '3H', 3.74, 3.74)] | 20 | 11 | 20 |
10.1021_ol500864r | O(C)c1ccc(/C(=N/c2ccccc2)NCc2ccccc2)cc1 | 4 | 4 | [0.15105939 0.11972657 0.34989441 0.23652344] | [0.14802163 0.25078126 0.85057205 0.43125002] | 13C NMR | 100 MHz | CDCl3 | 160.32, 157.07, 151.19, 139.23, 130.31, 129.49, 128.90, 128.63, 128.33, 127.61, 123.27, 121.44, 113.81, 55.41, 46.46 | null | [(160.32, None, None), (157.07, None, None), (151.19, None, None), (139.23, None, None), (130.31, None, None), (129.49, None, None), (128.9, None, None), (128.63, None, None), (128.33, None, None), (127.61, None, None), (123.27, None, None), (121.44, None, None), (113.81, None, None), (55.41, None, None), (46.46, None,... | 21 | 15 | 15 |
10.1021_ol500864r | c1ccc(CN/C(=N\c2ccccc2)c2ccco2)cc1 | 4 | 4 | [0.15078323 0.47578129 0.29659558 0.58515629] | [0.14691699 0.6039063 0.84836274 0.75703129] | 1H NMR | 300 MHz | CDCl3 | 7.55-7.25 (m, 8H), 7.07-6.97 (m, 1H), 6.84 (d, J = 7.4 Hz, 2H), 6.21 (s, 1H), 5.63 (s, 1H), 5.58 (s, 1H), 4.67 (s, 2H) | null | [('m', [], '8H', 7.55, 7.25), ('m', [], '1H', 7.07, 6.97), ('d', ['7.4Hz'], '2H', 6.84, 6.84), ('s', [], '1H', 6.21, 6.21), ('s', [], '1H', 5.63, 5.63), ('s', [], '1H', 5.58, 5.58), ('s', [], '2H', 4.67, 4.67)] | 16 | 11 | 16 |
10.1021_ol500864r | c1ccc(CN/C(=N\c2ccccc2)c2ccco2)cc1 | 4 | 4 | [0.15078323 0.47578129 0.29659558 0.58515629] | [0.14691699 0.6039063 0.84836274 0.75703129] | 13C NMR | 125 MHz | CDCl3 | 151.89, 145.72, 144.73, 141.95, 139.20, 129.32, 128.89, 128.37, 127.60, 122.38, 121.72, 114.92, 111.88, 45.65 | null | [(151.89, None, None), (145.72, None, None), (144.73, None, None), (141.95, None, None), (139.2, None, None), (129.32, None, None), (128.89, None, None), (128.37, None, None), (127.6, None, None), (122.38, None, None), (121.72, None, None), (114.92, None, None), (111.88, None, None), (45.65, None, None)] | 18 | 14 | 14 |
10.1021_ol500864r | c1ccc(CN/C(=N\c2ccccc2)c2cccc3ccccc23)cc1 | 4 | 5 | [0.14967859 0.79804692 0.32144995 0.91093753] | [0.14691699 0.09355469 0.84836274 0.27460938] | 1H NMR | 300 MHz | CDCl3 | 8.00 (d, J = 8.0 Hz, 1H), 7.74 (t, J = 6.9 Hz, 2H), 7.54-7.42 (m, 4H), 7.42-7.29 (m, 5H), 6.90 (t, J = 7.3 Hz, 2H), 6.68 (d, J = 6.6 Hz, 3H), 4.83 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.0, 8.0), ('t', ['6.9Hz'], '2H', 7.74, 7.74), ('m', [], '4H', 7.54, 7.42), ('m', [], '5H', 7.42, 7.29), ('t', ['7.3Hz'], '2H', 6.9, 6.9), ('d', ['6.6Hz'], '3H', 6.68, 6.68), ('s', [], '3H', 4.83, 4.83)] | 20 | 15 | 20 |
10.1021_ol500864r | c1ccc(CN/C(=N\c2ccccc2)c2cccc3ccccc23)cc1 | 4 | 5 | [0.14967859 0.79804692 0.32144995 0.91093753] | [0.14691699 0.09355469 0.84836274 0.27460938] | 13C NMR | 125 MHz | CDCl3 | 156.83, 150.72, 139.08, 133.88, 133.42, 130.52, 129.40, 128.91, 128.48, 128.41, 128.28, 127.00, 126.88, 126.37, 125.81, 125.05, 122.65, 121.82, 46.37 | null | [(156.83, None, None), (150.72, None, None), (139.08, None, None), (133.88, None, None), (133.42, None, None), (130.52, None, None), (129.4, None, None), (128.91, None, None), (128.48, None, None), (128.41, None, None), (128.28, None, None), (127.0, None, None), (126.88, None, None), (126.37, None, None), (125.81, None... | 24 | 20 | 19 |
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