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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1ccc(-c2ccccc2)cc1.O=S(=O)(C(F)(F)F)[O-] | 10 | 10 | [0.71359681 0.43203126 0.83952566 0.48203127] | [0.14691699 0.50859378 0.84836274 0.71953128] | 13C NMR | 126 MHz | CDCl3 | 147.1, 145.5, 144.1, 138.2, 132.9, 129.6, 129.2, 128.9, 127.7, 127.3, 123.4, 120.9 (q, J = 321.3 Hz), 114.8, 42.6, 26.8, 21.6, 21.4, 21.2, 13.5 | null | [(147.1, None, None), (145.5, None, None), (144.1, None, None), (138.2, None, None), (132.9, None, None), (129.6, None, None), (129.2, None, None), (128.9, None, None), (127.7, None, None), (127.3, None, None), (123.4, None, None), (120.9, 'q', 321.3), (114.8, None, None), (42.6, None, None), (26.8, None, None), (21.6,... | 26 | 19 | 19 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1ccc(C#N)cc1.O=S(=O)(C(F)(F)F)[O-] | 11 | 11 | [0.71138755 0.65351567 0.83731635 0.70195315] | [0.14636467 0.72812506 0.84891508 0.89218756] | 1H NMR | 500 MHz | CD3CN | 8.41 (dm, J = 9.2 Hz, 2H), 7.78 (d, J = 9.2 Hz, 2H), 7.28 (s, 2H), 4.34 (m, 1H), 4.08 (m, 1H), 2.40 (s, 3H), 2.37 (s, 6H), 1.87-1.78 (m, 1H), 1.72-1.63 (m, 1H), 1.57 (m, 2H), 0.96 (t, J = 7.3 Hz, 3H) | null | [('m', ['9.2Hz'], '2H', 8.41, 8.41), ('d', ['9.2Hz'], '2H', 7.78, 7.78), ('s', [], '2H', 7.28, 7.28), ('m', [], '1H', 4.34, 4.34), ('m', [], '1H', 4.08, 4.08), ('s', [], '3H', 2.4, 2.4), ('s', [], '6H', 2.37, 2.37), ('m', [], '1H', 1.87, 1.78), ('m', [], '1H', 1.72, 1.63), ('m', [], '2H', 1.57, 1.57), ('t', ['7.3Hz'], ... | 24 | 9 | 24 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1ccc(C#N)cc1.O=S(=O)(C(F)(F)F)[O-] | 11 | 11 | [0.71138755 0.65351567 0.83731635 0.70195315] | [0.14636467 0.72812506 0.84891508 0.89218756] | 19F NMR | 471 MHz | CD3CN | -79.3 (s, 3F) | null | [(-79.3, 's', None)] | 3 | 1 | 1 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1ccc(C#N)cc1.O=S(=O)(C(F)(F)F)[O-] | 11 | 11 | [0.71138755 0.65351567 0.83731635 0.70195315] | [0.14636467 0.72812506 0.84891508 0.89218756] | 13C NMR | 126 MHz | CD3CN | 150.2, 147.6, 144.6, 132.7, 132.6, 129.0, 125.6, 121.2 (q, J = 320.4 Hz), 114.5, 43.0, 26.6, 21.2, 20.5, 20.5, 12.6 | null | [(150.2, None, None), (147.6, None, None), (144.6, None, None), (132.7, None, None), (132.6, None, None), (129.0, None, None), (125.6, None, None), (121.2, 'q', 320.4), (114.5, None, None), (43.0, None, None), (26.6, None, None), (21.2, None, None), (20.5, None, None), (20.5, None, None), (12.6, None, None)] | 21 | 16 | 15 |
10.1039_c9cc06535k | c1(Nc2ccccc2)ccccc1 | 13 | 13 | [0.15133554 0.69140632 0.25379082 0.74296878] | [0.14802163 0.75546881 0.84891508 0.89296876] | 1H NMR | 500 MHz | CDCl3 | 7.30 (t, J = 7.7 Hz, 4H), 7.10 (d, J = 8.0 Hz, 4H), 6.96 (t, J = 7.3 Hz, 2H), 5.71 (brs, 1H) | null | [('t', ['7.7Hz'], '4H', 7.3, 7.3), ('d', ['8.0Hz'], '4H', 7.1, 7.1), ('t', ['7.3Hz'], '2H', 6.96, 6.96), ('brs', [], '1H', 5.71, 5.71)] | 11 | 4 | 11 |
10.1039_c9cc06535k | c1(Nc2ccccc2)ccccc1 | 13 | 13 | [0.15133554 0.69140632 0.25379082 0.74296878] | [0.14802163 0.75546881 0.84891508 0.89296876] | 13C NMR | 126 MHz | CDCl3 | 143.2, 129.4, 121.1, 117.9 | null | [(143.2, None, None), (129.4, None, None), (121.1, None, None), (117.9, None, None)] | 12 | 4 | 4 |
10.1039_c9cc06535k | c1(Nc2ccc(OC)cc2)ccccc1 | 14 | 14 | [0.15244018 0.13730469 0.30018566 0.18945314] | [0.14802163 0.20117189 0.84946742 0.38710939] | 1H NMR | 500 MHz | CDCl3 | 7.24 (tm, J = 7.9 Hz, 2H), 7.09 (dm, J = 8.9 Hz, 2H), 6.93 (d, J = 7.7 Hz, 2H), 6.89 (dm, J = 8.8 Hz, 2H), 6.86 (t, J = 7.3 Hz, 1H), 5.34 (brs, 1H), 3.82 (s, 3H) | null | [('m', ['7.9Hz'], '2H', 7.24, 7.24), ('m', ['8.9Hz'], '2H', 7.09, 7.09), ('d', ['7.7Hz'], '2H', 6.93, 6.93), ('m', ['8.8Hz'], '2H', 6.89, 6.89), ('t', ['7.3Hz'], '1H', 6.86, 6.86), ('brs', [], '1H', 5.34, 5.34), ('s', [], '3H', 3.82, 3.82)] | 13 | 7 | 13 |
10.1039_c9cc06535k | c1(Nc2ccc(OC)cc2)ccccc1 | 14 | 14 | [0.15244018 0.13730469 0.30018566 0.18945314] | [0.14802163 0.20117189 0.84946742 0.38710939] | 13C NMR | 126 MHz | CDCl3 | 155.3, 145.2, 135.8, 129.4, 122.2, 119.6, 115.7, 114.7, 55.6 | null | [(155.3, None, None), (145.2, None, None), (135.8, None, None), (129.4, None, None), (122.2, None, None), (119.6, None, None), (115.7, None, None), (114.7, None, None), (55.6, None, None)] | 13 | 9 | 9 |
10.1039_c9cc06535k | c1(Nc2ccc(C)cc2)ccccc1 | 14 | 14 | [0.15133554 0.44765626 0.27063657 0.49921879] | [0.1474693 0.51171879 0.84836274 0.62421879] | 1H NMR | 500 MHz | CDCl3 | 7.22 (m, 2H), 7.07 (d, J = 8.2, 2H), 7.00-6.98 (m, 4H), 6.87 (d, J = 7.4 Hz, 1H), 5.57 (brs, 1H), 2.29 (s, 3H) | null | [('m', [], '2H', 7.22, 7.22), ('d', "['8.2Hz']", '2H', 7.07, 7.07), ('m', [], '4H', 7.0, 6.98), ('d', ['7.4Hz'], '1H', 6.87, 6.87), ('brs', [], '1H', 5.57, 5.57), ('s', [], '3H', 2.29, 2.29)] | 13 | 7 | 13 |
10.1039_c9cc06535k | c1(Nc2ccc(C)cc2)ccccc1 | 14 | 14 | [0.15133554 0.44765626 0.27063657 0.49921879] | [0.1474693 0.51171879 0.84836274 0.62421879] | 13C NMR | 126 MHz | CDCl3 | 144.0, 140.4, 131.0, 129.9, 129.4, 120.3, 119.0, 116.9, 20.7 | null | [(144.0, None, None), (140.4, None, None), (131.0, None, None), (129.9, None, None), (129.4, None, None), (120.3, None, None), (119.0, None, None), (116.9, None, None), (20.7, None, None)] | 13 | 9 | 9 |
10.1039_c9cc06535k | CC(C)(C)OC(=O)Nc1ccc(Nc2ccccc2)cc1 | 14 | 14 | [0.15133554 0.68359382 0.32062147 0.73671876] | [0.14802163 0.74765631 0.84836274 0.88515626] | 1H NMR | 500 MHz | CDCl3 | 7.25-7.20 (m, 4H), 7.01 (d, J = 8.7 Hz, 2H), 6.96 (d, J = 7.8 Hz, 2H), 6.86 (t, J = 7.3 Hz, 1H), 6.47 (brs, 1H), 5.27 (brs, 1H), 1.51 (s, 9H) | null | [('m', [], '4H', 7.25, 7.2), ('d', ['8.7Hz'], '2H', 7.01, 7.01), ('d', ['7.8Hz'], '2H', 6.96, 6.96), ('t', ['7.3Hz'], '1H', 6.86, 6.86), ('brs', [], '1H', 6.47, 6.47), ('brs', [], '1H', 5.27, 5.27), ('s', [], '9H', 1.51, 1.51)] | 20 | 8 | 20 |
10.1039_c9cc06535k | CC(C)(C)OC(=O)Nc1ccc(Nc2ccccc2)cc1 | 14 | 14 | [0.15133554 0.68359382 0.32062147 0.73671876] | [0.14802163 0.74765631 0.84836274 0.88515626] | 13C NMR | 126 MHz | CDCl3 | 153.2, 144.1, 138.5, 132.4, 129.4, 120.4, 120.3, 119.9, 116.7, 80.4, 28.4 | null | [(153.2, None, None), (144.1, None, None), (138.5, None, None), (132.4, None, None), (129.4, None, None), (120.4, None, None), (120.3, None, None), (119.9, None, None), (116.7, None, None), (80.4, None, None), (28.4, None, None)] | 17 | 11 | 11 |
10.1039_c9cc06535k | O=C(c1ccccc1)Nc1ccc(Nc2ccccc2)cc1 | 15 | 15 | [0.15188787 0.1123047 0.30764197 0.16464844] | [0.14802163 0.17695313 0.84946742 0.36289065] | 1H NMR | 500 MHz | CD3COCD3 | 9.40 (brs, 1H), 7.99 (d, J = 7.5 Hz, 2H), 7.74 (d, J = 8.7 Hz, 2H), 7.56 (t, J = 7.3 Hz, 1H), 7.50 (t, J = 7.2 Hz, 2H), 7.33 (brs, 1H), 7.22 (t, J = 7.8 Hz, 2H), 7.14 (d, J = 8.7 Hz, 2H), 7.09 (d, J = 7.8 Hz, 2H), 6.82 (t, J = 7.3 Hz, 1H) | null | [('brs', [], '1H', 9.4, 9.4), ('d', ['7.5Hz'], '2H', 7.99, 7.99), ('d', ['8.7Hz'], '2H', 7.74, 7.74), ('t', ['7.3Hz'], '1H', 7.56, 7.56), ('t', ['7.2Hz'], '2H', 7.5, 7.5), ('brs', [], '1H', 7.33, 7.33), ('t', ['7.8Hz'], '2H', 7.22, 7.22), ('d', ['8.7Hz'], '2H', 7.14, 7.14), ('d', ['7.8Hz'], '2H', 7.09, 7.09), ('t', ['7... | 16 | 10 | 16 |
10.1039_c9cc06535k | O=C(c1ccccc1)Nc1ccc(Nc2ccccc2)cc1 | 15 | 15 | [0.15188787 0.1123047 0.30764197 0.16464844] | [0.14802163 0.17695313 0.84946742 0.36289065] | 13C NMR | 126 MHz | CD3COCD3 | 165.0, 144.4, 139.7, 135.7, 132.7, 131.2, 129.1, 128.3, 127.3, 121.5, 119.6, 118.2, 116.5 | null | [(165.0, None, None), (144.4, None, None), (139.7, None, None), (135.7, None, None), (132.7, None, None), (131.2, None, None), (129.1, None, None), (128.3, None, None), (127.3, None, None), (121.5, None, None), (119.6, None, None), (118.2, None, None), (116.5, None, None)] | 19 | 13 | 13 |
10.1039_c9cc06535k | c1(Nc2ccc(C(OC)=O)cc2)ccccc1 | 15 | 15 | [0.15105939 0.42265628 0.31785987 0.47734378] | [0.14691699 0.48828129 0.84891508 0.62578128] | 1H NMR | 500 MHz | CDCl3 | 7.92 (d, J = 8.7 Hz, 2H), 7.34 (t, J = 7.9 Hz, 2H), 7.17 (d, J = 7.7 Hz, 2H), 7.07 (t, J = 7.5 Hz, 1H), 6.99 (d, J = 8.8 Hz, 2H), 6.09 (brs, 1H), 3.88 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.92, 7.92), ('t', ['7.9Hz'], '2H', 7.34, 7.34), ('d', ['7.7Hz'], '2H', 7.17, 7.17), ('t', ['7.5Hz'], '1H', 7.07, 7.07), ('d', ['8.8Hz'], '2H', 6.99, 6.99), ('brs', [], '1H', 6.09, 6.09), ('s', [], '3H', 3.88, 3.88)] | 13 | 7 | 13 |
10.1039_c9cc06535k | c1(Nc2ccc(C(OC)=O)cc2)ccccc1 | 15 | 15 | [0.15105939 0.42265628 0.31785987 0.47734378] | [0.14691699 0.48828129 0.84891508 0.62578128] | 13C NMR | 126 MHz | CDCl3 | 167.0, 148.1, 140.9, 131.5, 129.5, 123.1, 121.1, 120.5, 114.6, 51.7 | null | [(167.0, None, None), (148.1, None, None), (140.9, None, None), (131.5, None, None), (129.5, None, None), (123.1, None, None), (121.1, None, None), (120.5, None, None), (114.6, None, None), (51.7, None, None)] | 14 | 10 | 10 |
10.1039_c9cc06535k | c1(Nc2ccc(C(OC)=O)cc2)ccccc1 | 15 | 15 | [0.15326867 0.68515631 0.31758373 0.73828132] | [0.1474693 0.74921879 0.84891508 0.88671882] | 1H NMR | 500 MHz | CDCl3 | 7.87 (d, J = 8.7 Hz, 2H), 7.34 (tm, J = 7.9 Hz, 2H), 7.19 (d, J = 7.7 Hz, 2H), 7.08 (t, J = 7.4 Hz, 1H), 6.99 (d, J = 8.7 Hz, 2H), 6.24 (brs, 1H), 2.53 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.87, 7.87), ('m', ['7.9Hz'], '2H', 7.34, 7.34), ('d', ['7.7Hz'], '2H', 7.19, 7.19), ('t', ['7.4Hz'], '1H', 7.08, 7.08), ('d', ['8.7Hz'], '2H', 6.99, 6.99), ('brs', [], '1H', 6.24, 6.24), ('s', [], '3H', 2.53, 2.53)] | 13 | 7 | 13 |
10.1039_c9cc06535k | c1(Nc2ccc(C(OC)=O)cc2)ccccc1 | 15 | 15 | [0.15326867 0.68515631 0.31758373 0.73828132] | [0.1474693 0.74921879 0.84891508 0.88671882] | 13C NMR | 126 MHz | CDCl3 | 196.5, 148.5, 140.7, 130.7, 129.5, 129.0, 123.4, 120.7, 114.4, 26.2 | null | [(196.5, None, None), (148.5, None, None), (140.7, None, None), (130.7, None, None), (129.5, None, None), (129.0, None, None), (123.4, None, None), (120.7, None, None), (114.4, None, None), (26.2, None, None)] | 14 | 10 | 10 |
10.1039_c9cc06535k | c1(Nc2ccc([N+](=O)[O-])cc2)ccccc1 | 16 | 16 | [0.15105939 0.11250001 0.2977002 0.17070314] | [0.14802163 0.18320313 0.84946742 0.34453128] | 1H NMR | 500 MHz | CDCl3 | 8.11 (d, J = 9.2 Hz, 2H), 7.39 (t, J = 7.9 Hz, 2H), 7.22 (d, J = 7.7 Hz, 2H), 7.17 (t, J = 7.4 Hz, 1H), 6.94 (d, J = 9.2 Hz, 2H), 6.39 (brs, 1H) | null | [('d', ['9.2Hz'], '2H', 8.11, 8.11), ('t', ['7.9Hz'], '2H', 7.39, 7.39), ('d', ['7.7Hz'], '2H', 7.22, 7.22), ('t', ['7.4Hz'], '1H', 7.17, 7.17), ('d', ['9.2Hz'], '2H', 6.94, 6.94), ('brs', [], '1H', 6.39, 6.39)] | 10 | 6 | 10 |
10.1039_c9cc06535k | c1(Nc2ccc([N+](=O)[O-])cc2)ccccc1 | 16 | 16 | [0.15105939 0.11250001 0.2977002 0.17070314] | [0.14802163 0.18320313 0.84946742 0.34453128] | 13C NMR | 126 MHz | CDCl3 | 150.3, 139.7, 139.6, 129.8, 126.3, 124.7, 122.0, 113.7 | null | [(150.3, None, None), (139.7, None, None), (139.6, None, None), (129.8, None, None), (126.3, None, None), (124.7, None, None), (122.0, None, None), (113.7, None, None)] | 12 | 8 | 8 |
10.1039_c9cc06535k | c1(Nc2ccc(C#N)cc2)ccccc1 | 16 | 16 | [0.15244018 0.40468751 0.29272935 0.45937501] | [0.14802163 0.47109376 0.84946742 0.68203126] | 1H NMR | 500 MHz | CDCl3 | 7.47 (d, J = 8.8 Hz, 2H), 7.36 (t, J = 7.9 Hz, 2H), 7.17 (d, J = 7.6 Hz, 2H), 7.12 (t, J = 7.3 Hz, 1H), 6.97 (d, J = 8.8 Hz, 2H), 6.17 (brs, 1H) | null | [('d', ['8.8Hz'], '2H', 7.47, 7.47), ('t', ['7.9Hz'], '2H', 7.36, 7.36), ('d', ['7.6Hz'], '2H', 7.17, 7.17), ('t', ['7.3Hz'], '1H', 7.12, 7.12), ('d', ['8.8Hz'], '2H', 6.97, 6.97), ('brs', [], '1H', 6.17, 6.17)] | 10 | 6 | 10 |
10.1039_c9cc06535k | c1(Nc2ccc(C#N)cc2)ccccc1 | 16 | 16 | [0.15244018 0.40468751 0.29272935 0.45937501] | [0.14802163 0.47109376 0.84946742 0.68203126] | 13C NMR | 126 MHz | CDCl3 | 148.1, 140.1, 133.8, 129.7, 124.0, 121.3, 120.0, 114.9, 101.4 | null | [(148.1, None, None), (140.1, None, None), (133.8, None, None), (129.7, None, None), (124.0, None, None), (121.3, None, None), (120.0, None, None), (114.9, None, None), (101.4, None, None)] | 13 | 9 | 9 |
10.1039_c9cc06535k | Fc1ccc(Nc2ccccc2)cc1 | 16 | 16 | [0.15216403 0.74218757 0.27919751 0.79531251] | [0.1474693 0.80859382 0.85001971 0.89765629] | 1H NMR | 500 MHz | CDCl3 | 7.27 (t, J = 7.8 Hz, 2H), 7.06 (m, 2H), 7.02-6.98 (m, 4H), 6.92 (t, J = 7.4 Hz, 1H), 5.18 (brs, 1H) | null | [('t', ['7.8Hz'], '2H', 7.27, 7.27), ('m', [], '2H', 7.06, 7.06), ('m', [], '4H', 7.02, 6.98), ('t', ['7.4Hz'], '1H', 6.92, 6.92), ('brs', [], '1H', 5.18, 5.18)] | 10 | 6 | 10 |
10.1039_c9cc06535k | Fc1ccc(Nc2ccccc2)cc1 | 16 | 16 | [0.15216403 0.74218757 0.27919751 0.79531251] | [0.1474693 0.80859382 0.85001971 0.89765629] | 19F NMR | 471 MHz | CDCl3 | -122.0 (m, 1F) | null | [(-122.0, 'm', None)] | 1 | 1 | 1 |
10.1039_c9cc06535k | Fc1ccc(Nc2ccccc2)cc1 | 16 | 16 | [0.15216403 0.74218757 0.27919751 0.79531251] | [0.1474693 0.80859382 0.85001971 0.89765629] | 13C NMR | 126 MHz | CDCl3 | 158.1 (d, J = 240.2 Hz), 144.0, 139.0 (d, J = 2.5 Hz), 129.4, 120.6, 120.6, 116.8, 116.0 (d, J = 22.5 Hz) | null | [(158.1, 'd', 240.2), (144.0, None, None), (139.0, 'd', 2.5), (129.4, None, None), (120.6, None, None), (120.6, None, None), (116.8, None, None), (116.0, 'd', 22.5)] | 12 | 8 | 8 |
10.1039_c9cc06535k | c1(Nc2ccc(Cl)cc2)ccccc1 | 17 | 17 | [0.1516117 0.21132814 0.28831078 0.26601564] | [0.14802163 0.27734377 0.84946742 0.48671876] | 1H NMR | 500 MHz | CDCl3 | 7.29 (t, J = 7.9 Hz, 2H), 7.22 (dm, J = 8.8 Hz, 2H), 7.06 (d, J = 7.7 Hz, 2H), 7.01-6.96 (m, 3H), 5.67 (brs, 1H) | null | [('t', ['7.9Hz'], '2H', 7.29, 7.29), ('m', ['8.8Hz'], '2H', 7.22, 7.22), ('d', ['7.7Hz'], '2H', 7.06, 7.06), ('m', [], '3H', 7.01, 6.96), ('brs', [], '1H', 5.67, 5.67)] | 10 | 6 | 10 |
10.1039_c9cc06535k | c1(Nc2ccc(Cl)cc2)ccccc1 | 17 | 17 | [0.1516117 0.21132814 0.28831078 0.26601564] | [0.14802163 0.27734377 0.84946742 0.48671876] | 13C NMR | 126 MHz | CDCl3 | 142.7, 141.9, 129.5, 129.3, 125.5, 121.5, 118.8, 118.1 | null | [(142.7, None, None), (141.9, None, None), (129.5, None, None), (129.3, None, None), (125.5, None, None), (121.5, None, None), (118.8, None, None), (118.1, None, None)] | 12 | 8 | 8 |
10.1039_c9cc06535k | c1(Nc2cccc(C)c2)ccccc1 | 17 | 17 | [0.15078323 0.54843752 0.25075305 0.61562501] | [0.14691699 0.62734376 0.84836274 0.78828129] | 1H NMR | 500 MHz | CDCl3 | 7.25 (t, J = 7.8 Hz, 2H), 7.14 (tm, J = 7.5 Hz, 1H), 7.05 (dm, J = 7.9 Hz, 2H), 6.91 (t, J = 7.4 Hz, 1H), 6.88-6.87 (m, 2H), 6.75 (d, J = 7.4 Hz, 1H), 5.63 (brs, 1H), 2.30 (s, 3H) | null | [('t', ['7.8Hz'], '2H', 7.25, 7.25), ('m', ['7.5Hz'], '1H', 7.14, 7.14), ('m', ['7.9Hz'], '2H', 7.05, 7.05), ('t', ['7.4Hz'], '1H', 6.91, 6.91), ('m', [], '2H', 6.88, 6.87), ('d', ['7.4Hz'], '1H', 6.75, 6.75), ('brs', [], '1H', 5.63, 5.63), ('s', [], '3H', 2.3, 2.3)] | 13 | 9 | 13 |
10.1039_c9cc06535k | c1(Nc2cccc(C)c2)ccccc1 | 17 | 17 | [0.15078323 0.54843752 0.25075305 0.61562501] | [0.14691699 0.62734376 0.84836274 0.78828129] | 13C NMR | 126 MHz | CDCl3 | 143.3, 143.1, 139.3, 129.4, 129.2, 121.9, 120.9, 118.6, 117.9, 115.0, 21.6 | null | [(143.3, None, None), (143.1, None, None), (139.3, None, None), (129.4, None, None), (129.2, None, None), (121.9, None, None), (120.9, None, None), (118.6, None, None), (117.9, None, None), (115.0, None, None), (21.6, None, None)] | 13 | 11 | 11 |
10.1039_c9cc06535k | c1(Nc2ccccc2C)ccccc1 | 17 | 18 | [0.15133554 0.84687504 0.25075305 0.90000006] | [0.14802163 0.08769531 0.84946742 0.2496094 ] | 1H NMR | 500 MHz | CDCl3 | 7.17-7.14 (m, 3H), 7.11 (d, J = 7.4 Hz, 1H), 7.05 (t, J = 7.6 Hz, 1H), 6.87-6.83 (m, 3H), 6.81 (t, J = 7.4 Hz, 1H), 5.27 (s, 1H), 2.17 (s, 3H) | null | [('m', [], '3H', 7.17, 7.14), ('d', ['7.4Hz'], '1H', 7.11, 7.11), ('t', ['7.6Hz'], '1H', 7.05, 7.05), ('m', [], '3H', 6.87, 6.83), ('t', ['7.4Hz'], '1H', 6.81, 6.81), ('s', [], '1H', 5.27, 5.27), ('s', [], '3H', 2.17, 2.17)] | 13 | 9 | 13 |
10.1039_c9cc06535k | c1(Nc2ccccc2C)ccccc1 | 17 | 18 | [0.15133554 0.84687504 0.25075305 0.90000006] | [0.14802163 0.08769531 0.84946742 0.2496094 ] | 13C NMR | 126 MHz | CDCl3 | 144.1, 141.3, 131.0, 129.4, 128.4, 126.8, 122.1, 120.5, 118.9, 117.5, 17.9 | null | [(144.1, None, None), (141.3, None, None), (131.0, None, None), (129.4, None, None), (128.4, None, None), (126.8, None, None), (122.1, None, None), (120.5, None, None), (118.9, None, None), (117.5, None, None), (17.9, None, None)] | 13 | 11 | 11 |
10.1039_c9cc06535k | Cc1cccc(C)c1Nc1ccccc1 | 18 | 18 | [0.15105939 0.30781251 0.28085448 0.36171876] | [0.14912627 0.37285159 0.84836274 0.50859378] | 1H NMR | 500 MHz | CDCl3 | 7.18-7.13 (m, 4H), 7.09 (m, 1H), 6.76 (t, J = 7.3 Hz, 1H), 6.52 (d, J = 8.1 Hz, 2H), 5.19 (brs, 1H), 2.23 (s, 6H) | null | [('m', [], '4H', 7.18, 7.13), ('m', [], '1H', 7.09, 7.09), ('t', ['7.3Hz'], '1H', 6.76, 6.76), ('d', ['8.1Hz'], '2H', 6.52, 6.52), ('brs', [], '1H', 5.19, 5.19), ('s', [], '6H', 2.23, 2.23)] | 15 | 7 | 15 |
10.1039_c9cc06535k | Cc1cccc(C)c1Nc1ccccc1 | 18 | 18 | [0.15105939 0.30781251 0.28085448 0.36171876] | [0.14912627 0.37285159 0.84836274 0.50859378] | 13C NMR | 126 MHz | CDCl3 | 146.3, 138.3, 135.9, 129.3, 128.6, 125.8, 118.2, 113.6, 18.4 | null | [(146.3, None, None), (138.3, None, None), (135.9, None, None), (129.3, None, None), (128.6, None, None), (125.8, None, None), (118.2, None, None), (113.6, None, None), (18.4, None, None)] | 14 | 9 | 9 |
10.1039_c9cc06535k | c1(Nc2ccc3[nH]ccc3c2)ccccc1 | 18 | 18 | [0.15188787 0.57070314 0.29245318 0.63476562] | [0.14636467 0.64531253 0.84891508 0.83281253] | 1H NMR | 500 MHz | CDCl3 | 8.09 (brs, 1H), 7.44 (d, J = 1.7 Hz, 1H), 7.34 (d, J = 8.5 Hz, 1H), 7.23-7.20 (m, 3H), 7.05 (dd, J = 8.5 Hz, J = 2.0 Hz, 1H), 6.95 (d, J = 7.7 Hz, 2H), 6.82 (t, J = 7.3 Hz, 1H), 6.49 (t, J = 2.0 Hz, 1H), 5.62 (brs, 1H) | null | [('brs', [], '1H', 8.09, 8.09), ('d', ['1.7Hz'], '1H', 7.44, 7.44), ('d', ['8.5Hz'], '1H', 7.34, 7.34), ('m', [], '3H', 7.23, 7.2), ('dd', "['8.5Hz', '2.0Hz']", '1H', 7.05, 7.05), ('d', ['7.7Hz'], '2H', 6.95, 6.95), ('t', ['7.3Hz'], '1H', 6.82, 6.82), ('t', ['2.0Hz'], '1H', 6.49, 6.49), ('brs', [], '1H', 5.62, 5.62)] | 12 | 10 | 12 |
10.1039_c9cc06535k | c1(Nc2ccc3[nH]ccc3c2)ccccc1 | 18 | 18 | [0.15188787 0.57070314 0.29245318 0.63476562] | [0.14636467 0.64531253 0.84891508 0.83281253] | 13C NMR | 126 MHz | CDCl3 | 146.3, 135.3, 132.7, 129.3, 128.7, 124.9, 119.1, 118.4, 115.4, 113.2, 111.6, 102.5 | null | [(146.3, None, None), (135.3, None, None), (132.7, None, None), (129.3, None, None), (128.7, None, None), (124.9, None, None), (119.1, None, None), (118.4, None, None), (115.4, None, None), (113.2, None, None), (111.6, None, None), (102.5, None, None)] | 14 | 12 | 12 |
10.1039_c9cc06535k | c1(Nc2ccsc2C(OC)=O)ccccc1 | 19 | 19 | [0.15078323 0.08769531 0.26566569 0.13945314] | [0.1474693 0.15234375 0.85167668 0.28984376] | 1H NMR | 500 MHz | CDCl3 | 8.79 (brs, 1H), 7.36 (d, J = 5.5 Hz, 1H), 7.33 (t, J = 7.8 Hz, 2H), 7.18 (d, J = 7.7 Hz, 2H), 7.10 (d, J = 5.5 Hz, 1H), 7.06 (t, J = 7.4 Hz, 1H), 3.87 (s, 3H) | null | [('brs', [], '1H', 8.79, 8.79), ('d', ['5.5Hz'], '1H', 7.36, 7.36), ('t', ['7.8Hz'], '2H', 7.33, 7.33), ('d', ['7.7Hz'], '2H', 7.18, 7.18), ('d', ['5.5Hz'], '1H', 7.1, 7.1), ('t', ['7.4Hz'], '1H', 7.06, 7.06), ('s', [], '3H', 3.87, 3.87)] | 11 | 7 | 11 |
10.1039_c9cc06535k | c1(Nc2ccsc2C(OC)=O)ccccc1 | 19 | 19 | [0.15078323 0.08769531 0.26566569 0.13945314] | [0.1474693 0.15234375 0.85167668 0.28984376] | 13C NMR | 126 MHz | CDCl3 | 165.2, 151.5, 141.5, 131.8, 129.4, 123.1, 120.3, 117.9, 102.9, 51.4 | null | [(165.2, None, None), (151.5, None, None), (141.5, None, None), (131.8, None, None), (129.4, None, None), (123.1, None, None), (120.3, None, None), (117.9, None, None), (102.9, None, None), (51.4, None, None)] | 12 | 10 | 10 |
10.1039_c9cc06535k | c1(Nc2cccnc2)ccccc1 | 19 | 19 | [0.1516117 0.73359379 0.25489544 0.78828129] | [0.14802163 0.80000004 0.84946742 0.91250001] | 1H NMR | 500 MHz | CDCl3 | 8.38 (s, 1H), 8.16 (s, 1H), 7.41 (d, J = 7.9 Hz, 1H), 7.30 (t, J = 7.9 Hz, 2H), 7.17 (m, 1H), 7.08 (d, J = 7.7 Hz, 2H), 6.99 (t, J = 7.4 Hz, 1H), 5.89 (brs, 1H) | null | [('s', [], '1H', 8.38, 8.38), ('s', [], '1H', 8.16, 8.16), ('d', ['7.9Hz'], '1H', 7.41, 7.41), ('t', ['7.9Hz'], '2H', 7.3, 7.3), ('m', [], '1H', 7.17, 7.17), ('d', ['7.7Hz'], '2H', 7.08, 7.08), ('t', ['7.4Hz'], '1H', 6.99, 6.99), ('brs', [], '1H', 5.89, 5.89)] | 10 | 8 | 10 |
10.1039_c9cc06535k | c1(Nc2cccnc2)ccccc1 | 19 | 19 | [0.1516117 0.73359379 0.25489544 0.78828129] | [0.14802163 0.80000004 0.84946742 0.91250001] | 13C NMR | 126 MHz | CDCl3 | 142.0, 141.9, 140.2, 139.9, 129.6, 123.7, 123.4, 122.1, 118.4 | null | [(142.0, None, None), (141.9, None, None), (140.2, None, None), (139.9, None, None), (129.6, None, None), (123.7, None, None), (123.4, None, None), (122.1, None, None), (118.4, None, None)] | 11 | 9 | 9 |
10.1039_c9cc06535k | CCN(CC)CCOC(=O)c1ccc(Nc2ccccc2)cc1 | 20 | 20 | [0.14995474 0.18476563 0.37474879 0.25859376] | [0.14802163 0.27109377 0.84946742 0.50468753] | 1H NMR | 500 MHz | CD3CN | 7.88 (d, J = 8.7 Hz, 2H), 7.34 (t, J = 7.8 Hz, 2H), 7.25 (brs, 1H), 7.21 (d, J = 7.9 Hz, 2H), 7.07-7.03 (m, 3H), 4.45 (t, J = 5.3 Hz, 2H), 3.26 (t, J = 5.3 Hz, 2H), 3.05 (q, J = 7.2 Hz, 4H), 1.21 (t, J = 7.2 Hz, 6H) | null | [('d', ['8.7Hz'], '2H', 7.88, 7.88), ('t', ['7.8Hz'], '2H', 7.34, 7.34), ('brs', [], '1H', 7.25, 7.25), ('d', ['7.9Hz'], '2H', 7.21, 7.21), ('m', [], '3H', 7.07, 7.03), ('t', ['5.3Hz'], '2H', 4.45, 4.45), ('t', ['5.3Hz'], '2H', 3.26, 3.26), ('q', ['7.2Hz'], '4H', 3.05, 3.05), ('t', ['7.2Hz'], '6H', 1.21, 1.21)] | 24 | 10 | 24 |
10.1039_c9cc06535k | CCN(CC)CCOC(=O)c1ccc(Nc2ccccc2)cc1 | 20 | 20 | [0.14995474 0.18476563 0.37474879 0.25859376] | [0.14802163 0.27109377 0.84946742 0.50468753] | 13C NMR | 126 MHz | CD3CN | 165.8, 149.1, 141.2, 131.5, 129.4, 122.7, 120.1, 119.6, 114.2, 59.8, 51.2, 48.1, 9.3 | null | [(165.8, None, None), (149.1, None, None), (141.2, None, None), (131.5, None, None), (129.4, None, None), (122.7, None, None), (120.1, None, None), (119.6, None, None), (114.2, None, None), (59.8, None, None), (51.2, None, None), (48.1, None, None), (9.3, None, None)] | 19 | 13 | 13 |
10.1039_c9cc06535k | CCN(CC)CCNC(=O)c1cc(Cl)c(Nc2ccccc2)cc1OC | 20 | 20 | [0.15050707 0.56484376 0.39407997 0.64453125] | [0.14691699 0.65625 0.84946742 0.89218756] | 1H NMR | 500 MHz | CDCl3 | 8.24 (brs, 1H), 8.21 (s, 1H), 7.38 (t, J = 7.8 Hz, 2H), 7.23 (d, J = 7.9 Hz, 2H), 7.14 (t, J = 7.4 Hz, 1H), 6.74 (s, 1H), 6.37 (brs, 1H), 3.79 (s, 3H), 3.50 (q, J = 5.7 Hz, 2H), 2.63 (t, J = 5.9 Hz, 2H), 2.57 (q, J = 7.1 Hz, 4H), 1.04 (t, J = 7.1 Hz, 6H) | null | [('brs', [], '1H', 8.24, 8.24), ('s', [], '1H', 8.21, 8.21), ('t', ['7.8Hz'], '2H', 7.38, 7.38), ('d', ['7.9Hz'], '2H', 7.23, 7.23), ('t', ['7.4Hz'], '1H', 7.14, 7.14), ('s', [], '1H', 6.74, 6.74), ('brs', [], '1H', 6.37, 6.37), ('s', [], '3H', 3.79, 3.79), ('q', ['5.7Hz'], '2H', 3.5, 3.5), ('t', ['5.9Hz'], '2H', 2.63,... | 26 | 12 | 26 |
10.1039_c9cc06535k | CCN(CC)CCNC(=O)c1cc(Cl)c(Nc2ccccc2)cc1OC | 20 | 20 | [0.15050707 0.56484376 0.39407997 0.64453125] | [0.14691699 0.65625 0.84946742 0.89218756] | 13C NMR | 126 MHz | CDCl3 | 164.2, 157.5, 143.9, 140.2, 133.0, 129.7, 124.2, 121.9, 113.6, 112.8, 96.8, 56.0, 51.6, 46.8, 37.5, 12.0 | null | [(164.2, None, None), (157.5, None, None), (143.9, None, None), (140.2, None, None), (133.0, None, None), (129.7, None, None), (124.2, None, None), (121.9, None, None), (113.6, None, None), (112.8, None, None), (96.8, None, None), (56.0, None, None), (51.6, None, None), (46.8, None, None), (37.5, None, None), (12.0, No... | 20 | 16 | 16 |
10.1039_c9cc06535k | CN(c1ccccc1)c1ccccc1 | 21 | 21 | [0.15078323 0.18476563 0.27919751 0.23789065] | [0.1474693 0.25039064 0.85057205 0.38710939] | 1H NMR | 400 MHz | CDCl3 | 7.29 (tm, J = 8.0 Hz, 4H), 7.04 (d, J = 8.6 Hz, 4H), 6.97 (t, J = 7.3 Hz, 2H), 3.33 (s, 3H) | null | [('m', ['8.0Hz'], '4H', 7.29, 7.29), ('d', ['8.6Hz'], '4H', 7.04, 7.04), ('t', ['7.3Hz'], '2H', 6.97, 6.97), ('s', [], '3H', 3.33, 3.33)] | 13 | 4 | 13 |
10.1039_c9cc06535k | CN(c1ccccc1)c1ccccc1 | 21 | 21 | [0.15078323 0.18476563 0.27919751 0.23789065] | [0.1474693 0.25039064 0.85057205 0.38710939] | 13C NMR | 101 MHz | CDCl3 | 149.1, 129.2, 121.3, 120.5, 40.3 | null | [(149.1, None, None), (129.2, None, None), (121.3, None, None), (120.5, None, None), (40.3, None, None)] | 13 | 5 | 5 |
10.1039_c9cc06535k | c1(Nc2ccc(-c3ccccc3)cc2)ccccc1 | 21 | 21 | [0.1516117 0.79140626 0.28444456 0.84765632] | [0.14857395 0.85937507 0.84781045 0.89843757] | 1H NMR | 500 MHz | CDCl3 | 7.59 (d, J = 7.8 Hz, 2H), 7.53 (d, J = 8.6 Hz, 2H), 7.44 (t, J = 7.8 Hz, 2H), 7.34-7.30 (m, 3H), 7.15 (m, 4H), 6.98 (t, J = 7.4 Hz, 1H), 5.79 (brs, 1H) | null | [('d', ['7.8Hz'], '2H', 7.59, 7.59), ('d', ['8.6Hz'], '2H', 7.53, 7.53), ('t', ['7.8Hz'], '2H', 7.44, 7.44), ('m', [], '3H', 7.34, 7.3), ('m', [], '4H', 7.15, 7.15), ('t', ['7.4Hz'], '1H', 6.98, 6.98), ('brs', [], '1H', 5.79, 5.79)] | 15 | 9 | 15 |
10.1039_c9cc06535k | c1(Nc2ccc(-c3ccccc3)cc2)ccccc1 | 21 | 21 | [0.1516117 0.79140626 0.28444456 0.84765632] | [0.14857395 0.85937507 0.84781045 0.89843757] | 13C NMR | 126 MHz | CDCl3 | 142.9, 142.6, 140.9, 133.8, 129.4, 128.8, 128.0, 126.6, 126.6, 121.3, 118.1, 117.8 | null | [(142.9, None, None), (142.6, None, None), (140.9, None, None), (133.8, None, None), (129.4, None, None), (128.8, None, None), (128.0, None, None), (126.6, None, None), (126.6, None, None), (121.3, None, None), (118.1, None, None), (117.8, None, None)] | 18 | 12 | 12 |
10.1039_c5cc07511d | CCSC(SCC)c1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 1 | 1 | [0.44296026 0.10195313 0.55121485 0.19628908] | [0.10217911 0.21132814 0.89641458 0.3933594 ] | 13C NMR | 100 MHz | CDCl3 | 14.3, 21.8, 26.4, 47.9, 121.9, 127.1, 127.8, 128.7, 129.2, 129.66, 129.68, 130.5, 132.9, 138.8, 146.0, 147.5 | null | [(14.3, None, None), (21.8, None, None), (26.4, None, None), (47.9, None, None), (121.9, None, None), (127.1, None, None), (127.8, None, None), (128.7, None, None), (129.2, None, None), (129.66, None, None), (129.68, None, None), (130.5, None, None), (132.9, None, None), (138.8, None, None), (146.0, None, None), (147.5... | 20 | 16 | 16 |
10.1039_c5cc07511d | CCSC(SCC)c1cc(F)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 2 | 2 | [0.43136153 0.08437501 0.56447055 0.17714845] | [0.10273143 0.19384767 0.89586224 0.40234379] | 13C NMR | 100 MHz | CDCl3 | 14.1, 21.7, 26.3, 47.5, 115.0 (d, J = 21.2 Hz), 115.9 (d, J = 22.7 Hz), 121.8, 123.2 (d, J = 3.1 Hz), 128.5, 130.4, 131.5 (d, J = 8.4 Hz), 132.6, 141.7 (d, J = 7.6 Hz), 145.1, 147.5, 163.2 (d, J = 248.2 Hz) | null | [(14.1, None, None), (21.7, None, None), (26.3, None, None), (47.5, None, None), (115.0, 'd', 21.2), (115.9, 'd', 22.7), (121.8, None, None), (123.2, 'd', 3.1), (128.5, None, None), (130.4, None, None), (131.5, 'd', 8.4), (132.6, None, None), (141.7, 'd', 7.6), (145.1, None, None), (147.5, None, None), (163.2, 'd', 248... | 20 | 16 | 16 |
10.1039_c5cc07511d | CCSC(SCC)c1cc(Br)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 3 | 3 | [0.42749531 0.08437501 0.5694414 0.17714845] | [0.10217911 0.19355469 0.8953099 0.37480472] | 1H NMR | 400 MHz | CDCl3 | 1.09 (t, J = 7.2 Hz, 6H), 2.42-2.51 (m, 5H), 2.54-2.63 (m, 2H), 5.48 (s, 1H), 7.31 (d, J = 8.4 Hz, 1H), 7.41-7.43 (m, 3H), 8.04 (d, J = 8.0 Hz, 2H), 8.09 (s, 1H), 8.44 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.09, 1.09), ('m', [], '5H', 2.51, 2.42), ('m', [], '2H', 2.63, 2.54), ('s', [], '1H', 5.48, 5.48), ('d', ['8.4Hz'], '1H', 7.31, 7.31), ('m', [], '3H', 7.43, 7.41), ('d', ['8.0Hz'], '2H', 8.04, 8.04), ('s', [], '1H', 8.09, 8.09), ('s', [], '1H', 8.44, 8.44)] | 22 | 10 | 22 |
10.1039_c5cc07511d | CCSC(SCC)c1cc(Br)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 3 | 3 | [0.42749531 0.08437501 0.5694414 0.17714845] | [0.10217911 0.19355469 0.8953099 0.37480472] | 13C NMR | 100 MHz | CDCl3 | 14.2, 21.8, 26.4, 47.4, 121.9, 123.8, 126.0, 128.6, 130.4, 130.9, 131.0, 132.1, 132.6, 141.0, 145.0, 147.6 | null | [(14.2, None, None), (21.8, None, None), (26.4, None, None), (47.4, None, None), (121.9, None, None), (123.8, None, None), (126.0, None, None), (128.6, None, None), (130.4, None, None), (130.9, None, None), (131.0, None, None), (132.1, None, None), (132.6, None, None), (141.0, None, None), (145.0, None, None), (147.6, ... | 20 | 16 | 16 |
10.1039_c5cc07511d | CCSC(SCC)c1ccc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 4 | 4 | [0.43191387 0.08295899 0.56447055 0.17792969] | [0.10217911 0.19375001 0.8953099 0.40234379] | 1H NMR | 400 MHz | CDCl3 | 1.10 (t, J = 7.2 Hz, 6H), 2.42-2.51 (m, 5H), 2.53-2.63 (m, 2H), 5.44 (s, 1H), 7.11-7.19 (m, 2H), 7.43 (d, J = 8.0 Hz, 2H), 7.92-7.96 (m, 1H), 8.05 (d, J = 8.0 Hz, 2H), 8.47 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.1, 1.1), ('m', [], '5H', 2.51, 2.42), ('m', [], '2H', 2.63, 2.53), ('s', [], '1H', 5.44, 5.44), ('m', [], '2H', 7.19, 7.11), ('d', ['8.0Hz'], '2H', 7.43, 7.43), ('m', [], '1H', 7.96, 7.92), ('d', ['8.0Hz'], '2H', 8.05, 8.05), ('s', [], '1H', 8.47, 8.47)] | 22 | 10 | 22 |
10.1039_c5cc07511d | CCSC(SCC)c1ccc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 4 | 4 | [0.43191387 0.08295899 0.56447055 0.17792969] | [0.10217911 0.19375001 0.8953099 0.40234379] | 13C NMR | 100 MHz | CDCl3 | 14.3, 21.9, 26.4, 47.4, 116.2 (d, J = 22.8 Hz), 116.6 (d, J = 21.3 Hz), 122.1, 128.7, 128.9 (d, J = 8.3 Hz), 130.5, 131.3 (d, J = 8.4 Hz), 132.7, 134.6 (d, J = 3.0 Hz), 144.9, 147.6, 161.5 (d, J = 247.5 Hz) | null | [(14.3, None, None), (21.9, None, None), (26.4, None, None), (47.4, None, None), (116.2, 'd', 22.8), (116.6, 'd', 21.3), (122.1, None, None), (128.7, None, None), (128.9, 'd', 8.3), (130.5, None, None), (131.3, 'd', 8.4), (132.7, None, None), (134.6, 'd', 3.0), (144.9, None, None), (147.6, None, None), (161.5, 'd', 247... | 20 | 16 | 16 |
10.1039_c5cc07511d | CCSC(SCC)c1ccc(Cl)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 5 | 5 | [0.42528602 0.08339844 0.56888912 0.17734375] | [0.10217911 0.19345703 0.89475756 0.3746094 ] | 1H NMR | 400 MHz | CDCl3 | 1.09 (t, J = 7.2 Hz, 6H), 2.41-2.51 (m, 5H), 2.53-2.62 (m, 2H), 5.46 (s, 1H), 7.38-7.44 (m, 4H), 7.90 (d, J = 8.4 Hz, 1H), 8.05 (d, J = 8.4 Hz, 2H), 8.46 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.09, 1.09), ('m', [], '5H', 2.51, 2.41), ('m', [], '2H', 2.62, 2.53), ('s', [], '1H', 5.46, 5.46), ('m', [], '4H', 7.44, 7.38), ('d', ['8.4Hz'], '1H', 7.9, 7.9), ('d', ['8.4Hz'], '2H', 8.05, 8.05), ('s', [], '1H', 8.46, 8.46)] | 22 | 10 | 22 |
10.1039_c5cc07511d | CCSC(SCC)c1ccc(Cl)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 5 | 5 | [0.42528602 0.08339844 0.56888912 0.17734375] | [0.10217911 0.19345703 0.89475756 0.3746094 ] | 13C NMR | 100 MHz | CDCl3 | 14.2, 21.8, 26.4, 47.4, 122.1, 128.6, 128.7, 129.3, 129.6, 130.5, 130.7, 132.7, 133.4, 137.4, 144.7, 147.6 | null | [(14.2, None, None), (21.8, None, None), (26.4, None, None), (47.4, None, None), (122.1, None, None), (128.6, None, None), (128.7, None, None), (129.3, None, None), (129.6, None, None), (130.5, None, None), (130.7, None, None), (132.7, None, None), (133.4, None, None), (137.4, None, None), (144.7, None, None), (147.6, ... | 20 | 16 | 16 |
10.1039_c5cc07511d | CCSC(SCC)c1ccc(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 6 | 6 | [0.43467547 0.08457032 0.56170895 0.17753907] | [0.10217911 0.19355469 0.89475756 0.37480472] | 1H NMR | 400 MHz | CDCl3 | 1.09 (t, J = 7.2 Hz, 6H), 2.35 (s, 3H), 2.41-2.51 (m, 5H), 2.52-2.62 (m, 2H), 5.43 (s, 1H), 7.23-7.27 (m, 2H), 7.41 (d, J = 8.4 Hz, 2H), 7.82 (d, J = 8.8 Hz, 1H), 8.04 (d, J = 8.4 Hz, 2H), 8.42 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.09, 1.09), ('s', [], '3H', 2.35, 2.35), ('m', [], '5H', 2.51, 2.41), ('m', [], '2H', 2.62, 2.52), ('s', [], '1H', 5.43, 5.43), ('m', [], '2H', 7.27, 7.23), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('d', ['8.8Hz'], '1H', 7.82, 7.82), ('d', ['8.4Hz'], '2H', 8.04, 8.04), ('s', [], '1H', 8.42, 8.42)] | 25 | 11 | 25 |
10.1039_c5cc07511d | CCSC(SCC)c1ccc(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 6 | 6 | [0.43467547 0.08457032 0.56170895 0.17753907] | [0.10217911 0.19355469 0.89475756 0.37480472] | 13C NMR | 100 MHz | CDCl3 | 14.3, 20.9, 21.8, 26.4, 47.7, 121.8, 126.9, 128.7, 129.1, 130.2, 130.5, 133.0, 135.7, 137.7, 146.1, 147.4 | null | [(14.3, None, None), (20.9, None, None), (21.8, None, None), (26.4, None, None), (47.7, None, None), (121.8, None, None), (126.9, None, None), (128.7, None, None), (129.1, None, None), (130.2, None, None), (130.5, None, None), (133.0, None, None), (135.7, None, None), (137.7, None, None), (146.1, None, None), (147.4, N... | 21 | 17 | 16 |
10.1039_c5cc07511d | CCSC(SCC)c1cc(OC)ccc1-c1nnn(S(=O)(=O)c2ccc(C)cc2)c1 | 7 | 7 | [0.42086746 0.08437501 0.57551694 0.17734375] | [0.10273143 0.19384767 0.89475756 0.40234379] | 1H NMR | 400 MHz | CDCl3 | 1.09 (t, J = 7.2 Hz, 6H), 2.43-2.52 (m, 5H), 2.53-2.63 (m, 2H), 3.85 (s, 3H), 5.50 (s, 1H), 6.85 (dd, J = 2.8 Hz, J = 8.8 Hz, 1H), 7.35 (d, J = 8.8 Hz, 1H), 7.41 (d, J = 8.0 Hz, 2H), 7.48 (d, J = 2.8 Hz, 1H), 8.03 (d, J = 8.0 Hz, 2H), 8.35 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.09, 1.09), ('m', [], '5H', 2.52, 2.43), ('m', [], '2H', 2.63, 2.53), ('s', [], '3H', 3.85, 3.85), ('s', [], '1H', 5.5, 5.5), ('dd', "['2.8Hz', '8.8Hz']", '1H', 6.85, 6.85), ('d', ['8.8Hz'], '1H', 7.35, 7.35), ('d', ['8.0Hz'], '2H', 7.41, 7.41), ('d', ['2.8Hz'], '1H', 7.48, 7.48), ('d', ['8.0Hz... | 25 | 11 | 25 |
10.1039_c5cc07511d | CCSC(SCC)c1cc(OC)ccc1-c1nnn(S(=O)(=O)c2ccc(C)cc2)c1 | 7 | 7 | [0.42086746 0.08437501 0.57551694 0.17734375] | [0.10273143 0.19384767 0.89475756 0.40234379] | 13C NMR | 100 MHz | CDCl3 | 14.2, 21.7, 26.4, 48.0, 55.3, 113.86, 113.89, 119.5, 121.3, 128.6, 130.4, 131.0, 132.9, 140.4, 146.0, 147.3, 160.5 | null | [(14.2, None, None), (21.7, None, None), (26.4, None, None), (48.0, None, None), (55.3, None, None), (113.86, None, None), (113.89, None, None), (119.5, None, None), (121.3, None, None), (128.6, None, None), (130.4, None, None), (131.0, None, None), (132.9, None, None), (140.4, None, None), (146.0, None, None), (147.3,... | 21 | 17 | 17 |
10.1039_c5cc07511d | CCSC(SCC)c1ccc(OC)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 8 | 8 | [0.42141977 0.08300781 0.57606923 0.17812501] | [0.10328375 0.19384767 0.89641458 0.40156251] | 1H NMR | 400 MHz | CDCl3 | 1.09 (t, J = 7.2 Hz, 6H), 2.40-2.53 (m, 5H), 2.54-2.61 (m, 2H), 3.81 (s, 3H), 5.37 (s, 1H), 6.97 (s, 1H), 6.98 (d, J = 8.4 Hz, 1H), 7.42 (d, J = 8.0 Hz, 2H), 7.86 (d, J = 8.4 Hz, 1H), 8.05 (d, J = 8.0 Hz, 2H), 8.46 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.09, 1.09), ('m', [], '5H', 2.53, 2.4), ('m', [], '2H', 2.61, 2.54), ('s', [], '3H', 3.81, 3.81), ('s', [], '1H', 5.37, 5.37), ('s', [], '1H', 6.97, 6.97), ('d', ['8.4Hz'], '1H', 6.98, 6.98), ('d', ['8.0Hz'], '2H', 7.42, 7.42), ('d', ['8.4Hz'], '1H', 7.86, 7.86), ('d', ['8.0Hz'], '2H', 8.05, 8.... | 25 | 11 | 25 |
10.1039_c5cc07511d | CCSC(SCC)c1ccc(OC)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 8 | 8 | [0.42141977 0.08300781 0.57606923 0.17812501] | [0.10328375 0.19384767 0.89641458 0.40156251] | 13C NMR | 100 MHz | CDCl3 | 14.3, 21.8, 26.3, 47.5, 55.4, 114.3, 115.6, 121.9, 128.2, 128.7, 130.46, 130.49, 130.6, 132.9, 145.7, 147.5, 158.7 | null | [(14.3, None, None), (21.8, None, None), (26.3, None, None), (47.5, None, None), (55.4, None, None), (114.3, None, None), (115.6, None, None), (121.9, None, None), (128.2, None, None), (128.7, None, None), (130.46, None, None), (130.49, None, None), (130.6, None, None), (132.9, None, None), (145.7, None, None), (147.5,... | 21 | 17 | 17 |
10.1039_c5cc07511d | CCSC(SCC)c1cc2c(cc1-c1cn(S(=O)(=O)c3ccc(C)cc3)nn1)OCO2 | 9 | 9 | [0.42418137 0.08291016 0.5694414 0.17822267] | [0.10217911 0.19326173 0.89696692 0.3746094 ] | 1H NMR | 400 MHz | CDCl3 | 1.08 (t, J = 7.2 Hz, 6H), 2.39-2.52 (m, 5H), 2.53-2.61 (m, 2H), 5.34 (s, 1H), 6.00 (s, 2H), 6.86 (s, 1H), 7.42 (d, J = 8.0 Hz, 2H), 7.43 (s, 1H), 8.04 (d, J = 8.0 Hz, 2H), 8.36 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.08, 1.08), ('m', [], '5H', 2.52, 2.39), ('m', [], '2H', 2.61, 2.53), ('s', [], '1H', 5.34, 5.34), ('s', [], '2H', 6.0, 6.0), ('s', [], '1H', 6.86, 6.86), ('d', ['8.0Hz'], '2H', 7.42, 7.42), ('s', [], '1H', 7.43, 7.43), ('d', ['8.0Hz'], '2H', 8.04, 8.04), ('s', [], '1H', 8.36, 8.36)] | 23 | 10 | 23 |
10.1039_c5cc07511d | CCSC(SCC)c1cc2c(cc1-c1cn(S(=O)(=O)c3ccc(C)cc3)nn1)OCO2 | 9 | 9 | [0.42418137 0.08291016 0.5694414 0.17822267] | [0.10217911 0.19326173 0.89696692 0.3746094 ] | 13C NMR | 100 MHz | CDCl3 | 14.3, 21.8, 26.4, 47.8, 101.6, 108.99, 109.02, 120.7, 121.5, 128.6, 130.5, 132.9, 133.3, 145.7, 147.2, 147.5, 148.8 | null | [(14.3, None, None), (21.8, None, None), (26.4, None, None), (47.8, None, None), (101.6, None, None), (108.99, None, None), (109.02, None, None), (120.7, None, None), (121.5, None, None), (128.6, None, None), (130.5, None, None), (132.9, None, None), (133.3, None, None), (145.7, None, None), (147.2, None, None), (147.5... | 21 | 17 | 17 |
10.1039_c5cc07511d | CCCSC(SCCC)c1c(-c2nnn(S(=O)(=O)c3ccc(C)cc3)c2)cccc1 | 10 | 10 | [0.44296026 0.0834961 0.55121485 0.17744141] | [0.10162679 0.19355469 0.89475756 0.37480472] | 13C NMR | 100 MHz | CDCl3 | 13.2, 21.7, 22.4, 34.3, 48.5, 121.7, 126.9, 127.7, 128.5, 129.0, 129.50, 129.54, 130.4, 132.8, 138.9, 146.0, 147.4 | null | [(13.2, None, None), (21.7, None, None), (22.4, None, None), (34.3, None, None), (48.5, None, None), (121.7, None, None), (126.9, None, None), (127.7, None, None), (128.5, None, None), (129.0, None, None), (129.5, None, None), (129.54, None, None), (130.4, None, None), (132.8, None, None), (138.9, None, None), (146.0, ... | 22 | 17 | 17 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2nnc(-c3c(C(SC(C)C)SC(C)C)cccc3)c2)cc1 | 11 | 11 | [0.43412313 0.08046876 0.56226124 0.19648438] | [0.10273143 0.21132814 0.89475756 0.39257816] | 13C NMR | 100 MHz | CDCl3 | 21.7, 22.8, 23.0, 35.9, 46.4, 121.8, 126.8, 127.6, 128.5, 129.49, 129.50, 129.6, 130.4, 132.8, 139.1, 146.0, 147.3 | null | [(21.7, None, None), (22.8, None, None), (23.0, None, None), (35.9, None, None), (46.4, None, None), (121.8, None, None), (126.8, None, None), (127.6, None, None), (128.5, None, None), (129.49, None, None), (129.5, None, None), (129.6, None, None), (130.4, None, None), (132.8, None, None), (139.1, None, None), (146.0, ... | 22 | 16 | 17 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3C(SC3CCCC3)SC3CCCC3)nn2)cc1 | 12 | 12 | [0.42583834 0.07583008 0.5694414 0.20234376] | [0.10328375 0.21171876 0.89475756 0.42070315] | 13C NMR | 100 MHz | CDCl3 | 21.7, 24.5, 24.6, 33.2, 33.4, 44.3, 48.5, 121.7, 126.7, 127.5, 128.5, 129.36, 129.40, 129.6, 130.4, 132.8, 139.4, 146.1, 147.3 | null | [(21.7, None, None), (24.5, None, None), (24.6, None, None), (33.2, None, None), (33.4, None, None), (44.3, None, None), (48.5, None, None), (121.7, None, None), (126.7, None, None), (127.5, None, None), (128.5, None, None), (129.36, None, None), (129.4, None, None), (129.6, None, None), (130.4, None, None), (132.8, No... | 26 | 17 | 19 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2cc(-c3c(C(SCc4ccccc4)SCc4ccccc4)cccc3)nn2)cc1 | 13 | 13 | [0.44185558 0.08364258 0.55342416 0.17734375] | [0.10217911 0.19375001 0.89696692 0.37500004] | 1H NMR | 400 MHz | CDCl3 | 2.44 (s, 3H), 3.59 (d, J = 13.2 Hz, 2H), 3.72 (d, J = 13.2 Hz, 2H), 4.98 (s, 1H), 7.05-7.08 (m, 4H), 7.12-7.18 (m, 6H), 7.28-7.33 (m, 1H), 7.38 (d, J = 8.4 Hz, 2H), 7.42-7.46 (m, 2H), 7.94 (s, 1H), 7.97 (d, J = 8.0 Hz, 3H) | null | [('s', [], '3H', 2.44, 2.44), ('d', ['13.2Hz'], '2H', 3.59, 3.59), ('d', ['13.2Hz'], '2H', 3.72, 3.72), ('s', [], '1H', 4.98, 4.98), ('m', [], '4H', 7.08, 7.05), ('m', [], '6H', 7.18, 7.12), ('m', [], '1H', 7.33, 7.28), ('d', ['8.4Hz'], '2H', 7.38, 7.38), ('m', [], '2H', 7.46, 7.42), ('s', [], '1H', 7.94, 7.94), ('d', ... | 27 | 13 | 27 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2cc(-c3c(C(SCc4ccccc4)SCc4ccccc4)cccc3)nn2)cc1 | 13 | 13 | [0.44185558 0.08364258 0.55342416 0.17734375] | [0.10217911 0.19375001 0.89696692 0.37500004] | 13C NMR | 100 MHz | CDCl3 | 21.8, 36.6, 48.1, 121.4, 127.1, 127.5, 128.0, 128.4, 128.6, 128.7, 129.3, 129.6, 129.9, 130.4, 133.0, 136.9, 137.4, 145.1, 147.3 | null | [(21.8, None, None), (36.6, None, None), (48.1, None, None), (121.4, None, None), (127.1, None, None), (127.5, None, None), (128.0, None, None), (128.4, None, None), (128.6, None, None), (128.7, None, None), (129.3, None, None), (129.6, None, None), (129.9, None, None), (130.4, None, None), (133.0, None, None), (136.9,... | 30 | 19 | 19 |
10.1039_c5cc07511d | Cc1ccc(SC(Sc2ccc(C)cc2)c2ccccc2-c2cn(S(c3ccc(C)cc3)(=O)=O)nn2)cc1 | 14 | 14 | [0.41258267 0.08222657 0.5826971 0.23222657] | [0.10217911 0.24921876 0.89586224 0.42968754] | 1H NMR | 400 MHz | CDCl3 | 2.27 (s, 6H), 2.41 (s, 3H), 6.15 (s, 1H), 6.95 (d, J = 8.0 Hz, 4H), 7.11 (d, J = 8.0 Hz, 4H), 7.22-7.28 (m, 2H), 7.33-7.40 (m, 3H), 7.86 (s, 1H), 7.88 (d, J = 8.4 Hz, 1H), 7.95 (d, J = 8.4 Hz, 2H) | null | [('s', [], '6H', 2.27, 2.27), ('s', [], '3H', 2.41, 2.41), ('s', [], '1H', 6.15, 6.15), ('d', ['8.0Hz'], '4H', 6.95, 6.95), ('d', ['8.0Hz'], '4H', 7.11, 7.11), ('m', [], '2H', 7.28, 7.22), ('m', [], '3H', 7.4, 7.33), ('s', [], '1H', 7.86, 7.86), ('d', ['8.4Hz'], '1H', 7.88, 7.88), ('d', ['8.4Hz'], '2H', 7.95, 7.95)] | 27 | 12 | 27 |
10.1039_c5cc07511d | Cc1ccc(SC(Sc2ccc(C)cc2)c2ccccc2-c2cn(S(c3ccc(C)cc3)(=O)=O)nn2)cc1 | 14 | 14 | [0.41258267 0.08222657 0.5826971 0.23222657] | [0.10217911 0.24921876 0.89586224 0.42968754] | 13C NMR | 100 MHz | CDCl3 | 21.0, 21.7, 56.4, 121.4, 126.9, 127.8, 128.5, 129.2, 129.3, 129.48, 129.54, 130.2, 130.4, 132.8, 138.0, 138.3, 145.9, 147.3 | null | [(21.0, None, None), (21.7, None, None), (56.4, None, None), (121.4, None, None), (126.9, None, None), (127.8, None, None), (128.5, None, None), (129.2, None, None), (129.3, None, None), (129.48, None, None), (129.54, None, None), (130.2, None, None), (130.4, None, None), (132.8, None, None), (138.0, None, None), (138.... | 30 | 19 | 18 |
10.1039_c5cc07511d | Brc1ccc(SC(Sc2ccc(Br)cc2)c2ccccc2-c2cn(S(c3ccc(C)cc3)(=O)=O)nn2)cc1 | 15 | 15 | [0.40761179 0.08125001 0.5882203 0.23437502] | [0.10273143 0.24921876 0.89475756 0.43007814] | 1H NMR | 400 MHz | CDCl3 | 2.45 (s, 3H), 6.52 (s, 1H), 7.06 (d, J = 8.4 Hz, 4H), 7.23 (d, J = 8.4 Hz, 4H), 7.29-7.33 (m, 2H), 7.36-7.41 (m, 3H), 7.85 (d, J = 7.2 Hz, 1H), 8.02 (d, J = 8.4 Hz, 2H), 8.10 (s, 1H) | null | [('s', [], '3H', 2.45, 2.45), ('s', [], '1H', 6.52, 6.52), ('d', ['8.4Hz'], '4H', 7.06, 7.06), ('d', ['8.4Hz'], '4H', 7.23, 7.23), ('m', [], '2H', 7.33, 7.29), ('m', [], '3H', 7.41, 7.36), ('d', ['7.2Hz'], '1H', 7.85, 7.85), ('d', ['8.4Hz'], '2H', 8.02, 8.02), ('s', [], '1H', 8.1, 8.1)] | 21 | 11 | 21 |
10.1039_c5cc07511d | Brc1ccc(SC(Sc2ccc(Br)cc2)c2ccccc2-c2cn(S(c3ccc(C)cc3)(=O)=O)nn2)cc1 | 15 | 15 | [0.40761179 0.08125001 0.5882203 0.23437502] | [0.10273143 0.24921876 0.89475756 0.43007814] | 13C NMR | 100 MHz | CDCl3 | 21.9, 55.6, 121.5, 122.0, 126.9, 128.4, 128.7, 129.2, 129.4, 129.8, 130.5, 131.8, 132.7, 133.0, 133.7, 137.1, 146.3, 147.6 | null | [(21.9, None, None), (55.6, None, None), (121.5, None, None), (122.0, None, None), (126.9, None, None), (128.4, None, None), (128.7, None, None), (129.2, None, None), (129.4, None, None), (129.8, None, None), (130.5, None, None), (131.8, None, None), (132.7, None, None), (133.0, None, None), (133.7, None, None), (137.1... | 28 | 18 | 18 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2nnc(-c3c(C(Sc4cc5c(cccc5)cc4)Sc4cc5c(cccc5)cc4)cccc3)c2)cc1 | 16 | 16 | [0.40319325 0.0828125 0.59263881 0.23144533] | [0.10328375 0.24921876 0.89641458 0.45703129] | 1H NMR | 400 MHz | CDCl3 | 2.32 (s, 3H), 6.53 (s, 1H), 7.21 (d, J = 8.4 Hz, 2H), 7.28-7.35 (m, 4H), 7.38-7.44 (m, 5H), 7.57-7.62 (m, 4H), 7.69-7.74 (m, 4H), 7.85 (d, J = 8.4 Hz, 2H), 7.98 (s, 1H), 8.00 (d, J = 8.4 Hz, 1H) | null | [('s', [], '3H', 2.32, 2.32), ('s', [], '1H', 6.53, 6.53), ('d', ['8.4Hz'], '2H', 7.21, 7.21), ('m', [], '4H', 7.35, 7.28), ('m', [], '5H', 7.44, 7.38), ('m', [], '4H', 7.62, 7.57), ('m', [], '4H', 7.74, 7.69), ('d', ['8.4Hz'], '2H', 7.85, 7.85), ('s', [], '1H', 7.98, 7.98), ('d', ['8.4Hz'], '1H', 8.0, 8.0)] | 27 | 16 | 27 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2nnc(-c3c(C(Sc4cc5c(cccc5)cc4)Sc4cc5c(cccc5)cc4)cccc3)c2)cc1 | 16 | 16 | [0.40319325 0.0828125 0.59263881 0.23144533] | [0.10328375 0.24921876 0.89641458 0.45703129] | 13C NMR | 100 MHz | CDCl3 | 21.7, 55.5, 121.6, 126.3, 126.4, 127.2, 127.6, 128.26, 128.34, 128.5, 129.0, 129.4, 129.6, 129.8, 130.4, 131.0, 131.5, 132.4, 132.8, 133.4, 137.7, 146.0, 147.3 | null | [(21.7, None, None), (55.5, None, None), (121.6, None, None), (126.3, None, None), (126.4, None, None), (127.2, None, None), (127.6, None, None), (128.26, None, None), (128.34, None, None), (128.5, None, None), (129.0, None, None), (129.4, None, None), (129.6, None, None), (129.8, None, None), (130.4, None, None), (131... | 36 | 24 | 23 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2nnc(-c3c(C(Sc4c(C)occ4)Sc4c(C)occ4)cccc3)c2)cc1 | 17 | 17 | [0.42086746 0.10996094 0.57551694 0.22441407] | [0.10273143 0.23945313 0.89586224 0.42070315] | 1H NMR | 400 MHz | CDCl3 | 2.01 (s, 6H), 2.46 (s, 3H), 5.67 (s, 1H), 6.09 (s, 2H), 7.11 (s, 2H), 7.27-7.29 (m, 2H), 7.40-7.43 (m, 3H), 7.79 (d, J = 7.6 Hz, 1H), 7.97 (s, 1H), 8.02 (d, J = 8.4 Hz, 2H) | null | [('s', [], '6H', 2.01, 2.01), ('s', [], '3H', 2.46, 2.46), ('s', [], '1H', 5.67, 5.67), ('s', [], '2H', 6.09, 6.09), ('s', [], '2H', 7.11, 7.11), ('m', [], '2H', 7.29, 7.27), ('m', [], '3H', 7.43, 7.4), ('d', ['7.6Hz'], '1H', 7.79, 7.79), ('s', [], '1H', 7.97, 7.97), ('d', ['8.4Hz'], '2H', 8.02, 8.02)] | 23 | 12 | 23 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2nnc(-c3c(C(Sc4c(C)occ4)Sc4c(C)occ4)cccc3)c2)cc1 | 17 | 17 | [0.42086746 0.10996094 0.57551694 0.22441407] | [0.10273143 0.23945313 0.89586224 0.42070315] | 13C NMR | 100 MHz | CDCl3 | 11.4, 21.8, 56.6, 109.2, 115.3, 121.2, 127.0, 127.8, 128.7, 129.2, 129.3, 129.4, 130.5, 132.9, 138.7, 140.2, 146.1, 147.5, 156.6 | null | [(11.4, None, None), (21.8, None, None), (56.6, None, None), (109.2, None, None), (115.3, None, None), (121.2, None, None), (127.0, None, None), (127.8, None, None), (128.7, None, None), (129.2, None, None), (129.3, None, None), (129.4, None, None), (130.5, None, None), (132.9, None, None), (138.7, None, None), (140.2,... | 26 | 19 | 19 |
10.1039_c5cc07511d | CCSC(SCC)c1sccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 18 | 18 | [0.44682649 0.32734376 0.55011022 0.41562502] | [0.10217911 0.42500001 0.89475756 0.60625003] | 1H NMR | 400 MHz | CDCl3 | 1.22 (t, J = 7.2 Hz, 6H), 2.46 (s, 3H), 2.58-2.67 (m, 2H), 2.67-2.76 (m, 2H), 6.10 (s, 1H), 7.16 (d, J = 5.2 Hz, 1H), 7.29 (d, J = 5.2 Hz, 1H), 7.41 (d, J = 8.4 Hz, 2H), 8.03 (d, J = 8.4 Hz, 2H), 8.32 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.22, 1.22), ('s', [], '3H', 2.46, 2.46), ('m', [], '2H', 2.67, 2.58), ('m', [], '2H', 2.76, 2.67), ('s', [], '1H', 6.1, 6.1), ('d', ['5.2Hz'], '1H', 7.16, 7.16), ('d', ['5.2Hz'], '1H', 7.29, 7.29), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('d', ['8.4Hz'], '2H', 8.03, 8.03), ('s', [], '1H', 8.32, 8.3... | 21 | 9 | 21 |
10.1039_c5cc07511d | CCSC(SCC)c1sccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1 | 18 | 18 | [0.44682649 0.32734376 0.55011022 0.41562502] | [0.10217911 0.42500001 0.89475756 0.60625003] | 13C NMR | 100 MHz | CDCl3 | 14.3, 21.8, 26.9, 45.0, 120.2, 125.4, 125.6, 126.8, 128.7, 130.5, 132.8, 143.0, 144.8, 147.5 | null | [(14.3, None, None), (21.8, None, None), (26.9, None, None), (45.0, None, None), (120.2, None, None), (125.4, None, None), (125.6, None, None), (126.8, None, None), (128.7, None, None), (130.5, None, None), (132.8, None, None), (143.0, None, None), (144.8, None, None), (147.5, None, None)] | 18 | 14 | 14 |
10.1039_c5cc07511d | CCSC(SCC)c1ccccc1-c1cn(S(=O)(=O)c2ccc(Br)cc2)nn1 | 19 | 19 | [0.44351255 0.33398441 0.55066256 0.42695313] | [0.10217911 0.44375001 0.89475756 0.625 ] | 1H NMR | 400 MHz | CDCl3 | 1.09 (t, J = 7.2 Hz, 6H), 2.42-2.52 (m, 2H), 2.54-2.63 (m, 2H), 5.49 (s, 1H), 7.26-7.34 (m, 1H), 7.42-7.47 (m, 2H), 7.77 (d, J = 8.8 Hz, 2H), 7.94 (d, J = 8.4 Hz, 1H), 8.03 (d, J = 8.8 Hz, 2H), 8.44 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.09, 1.09), ('m', [], '2H', 2.52, 2.42), ('m', [], '2H', 2.63, 2.54), ('s', [], '1H', 5.49, 5.49), ('m', [], '1H', 7.34, 7.26), ('m', [], '2H', 7.47, 7.42), ('d', ['8.8Hz'], '2H', 7.77, 7.77), ('d', ['8.4Hz'], '1H', 7.94, 7.94), ('d', ['8.8Hz'], '2H', 8.03, 8.03), ('s', [], '1H', 8.44, 8.44)] | 20 | 10 | 20 |
10.1039_c5cc07511d | CCSC(SCC)c1ccccc1-c1cn(S(=O)(=O)c2ccc(Br)cc2)nn1 | 19 | 19 | [0.44351255 0.33398441 0.55066256 0.42695313] | [0.10217911 0.44375001 0.89475756 0.625 ] | 13C NMR | 100 MHz | CDCl3 | 14.3, 26.3, 48.0, 121.9, 126.8, 127.8, 129.2, 129.70, 129.74, 130.0, 131.6, 133.2, 134.8, 138.7, 146.2 | null | [(14.3, None, None), (26.3, None, None), (48.0, None, None), (121.9, None, None), (126.8, None, None), (127.8, None, None), (129.2, None, None), (129.7, None, None), (129.74, None, None), (130.0, None, None), (131.6, None, None), (133.2, None, None), (134.8, None, None), (138.7, None, None), (146.2, None, None)] | 19 | 15 | 15 |
10.1039_c5cc07511d | S(c1cc2ccccc2cn1)CC | 20 | 20 | [0.43357079 0.13681641 0.56170895 0.17763673] | [0.10162679 0.19355469 0.89365298 0.34746097] | 13C NMR | 100 MHz | CDCl3 | 14.6, 25.5, 117.3, 125.4, 126.2, 126.4, 127.7, 130.8, 136.6, 152.2, 152.5 | null | [(14.6, None, None), (25.5, None, None), (117.3, None, None), (125.4, None, None), (126.2, None, None), (126.4, None, None), (127.7, None, None), (130.8, None, None), (136.6, None, None), (152.2, None, None), (152.5, None, None)] | 11 | 11 | 11 |
10.1039_c5cc07511d | S(c1cc2ccc(F)cc2cn1)CC | 20 | 20 | [0.42252443 0.83046876 0.5749646 0.87578128] | [0.10162679 0.88750003 0.89365298 0.90312503] | 13C NMR | 100 MHz | CDCl3 | 14.7, 25.6, 110.5 (d, J = 21.3 Hz), 117.4, 121.5 (d, J = 25.1 Hz), 126.8 (d, J = 8.4 Hz), 128.0 (d, J = 8.3 Hz), 133.7, 151.4 (d, J = 5.3 Hz), 152.1, 160.2 (d, J = 247.4 Hz) | null | [(14.7, None, None), (25.6, None, None), (110.5, 'd', 21.3), (117.4, None, None), (121.5, 'd', 25.1), (126.8, 'd', 8.4), (128.0, 'd', 8.3), (133.7, None, None), (151.4, 'd', 5.3), (152.1, None, None), (160.2, 'd', 247.4)] | 11 | 11 | 11 |
10.1039_c5cc07511d | CCSc1ncc2c(ccc(Br)c2)c1 | 21 | 21 | [0.41865818 0.72109376 0.57938316 0.76484379] | [0.10162679 0.7761719 0.89586224 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 3.22 (q, J = 7.2 Hz, 2H), 7.49 (s, 1H), 7.54 (d, J = 8.4 Hz, 1H), 7.68 (d, J = 8.4 Hz, 1H), 8.04 (s, 1H), 9.04 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('q', ['7.2Hz'], '2H', 3.22, 3.22), ('s', [], '1H', 7.49, 7.49), ('d', ['8.4Hz'], '1H', 7.54, 7.54), ('d', ['8.4Hz'], '1H', 7.68, 7.68), ('s', [], '1H', 8.04, 8.04), ('s', [], '1H', 9.04, 9.04)] | 10 | 7 | 10 |
10.1039_c5cc07511d | CCSc1ncc2c(ccc(Br)c2)c1 | 21 | 21 | [0.41865818 0.72109376 0.57938316 0.76484379] | [0.10162679 0.7761719 0.89586224 0.90156254] | 13C NMR | 100 MHz | CDCl3 | 14.6, 25.4, 116.9, 119.4, 127.1, 128.3, 129.7, 134.2, 135.0, 151.0, 153.4 | null | [(14.6, None, None), (25.4, None, None), (116.9, None, None), (119.4, None, None), (127.1, None, None), (128.3, None, None), (129.7, None, None), (134.2, None, None), (135.0, None, None), (151.0, None, None), (153.4, None, None)] | 11 | 11 | 11 |
10.1039_c5cc07511d | S(c1cc2cc(F)ccc2cn1)CC | 22 | 22 | [0.42252443 0.58125004 0.5749646 0.62343751] | [0.10217911 0.63750003 0.8953099 0.81875001] | 1H NMR | 400 MHz | CDCl3 | 1.42 (t, J = 7.2 Hz, 3H), 3.22 (q, J = 7.2 Hz, 2H), 7.22-7.27 (m, 2H), 7.47 (s, 1H), 7.90 (dd, J = 5.6 Hz, J = 8.8 Hz, 1H), 9.07 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.42, 1.42), ('q', ['7.2Hz'], '2H', 3.22, 3.22), ('m', [], '2H', 7.27, 7.22), ('s', [], '1H', 7.47, 7.47), ('dd', "['5.6Hz', '8.8Hz']", '1H', 7.9, 7.9), ('s', [], '1H', 9.07, 9.07)] | 10 | 7 | 10 |
10.1039_c5cc07511d | S(c1cc2cc(F)ccc2cn1)CC | 22 | 22 | [0.42252443 0.58125004 0.5749646 0.62343751] | [0.10217911 0.63750003 0.8953099 0.81875001] | 13C NMR | 100 MHz | CDCl3 | 14.6, 25.3, 108.7 (d, J = 21.2 Hz), 116.4 (d, J = 5.3 Hz), 116.8 (d, J = 25.8 Hz), 123.6, 130.7 (d, J = 9.9 Hz), 138.0 (d, J = 10.7 Hz), 151.8, 154.1, 163.6 (d, J = 251.3 Hz) | null | [(14.6, None, None), (25.3, None, None), (108.7, 'd', 21.2), (116.4, 'd', 5.3), (116.8, 'd', 25.8), (123.6, None, None), (130.7, 'd', 9.9), (138.0, 'd', 10.7), (151.8, None, None), (154.1, None, None), (163.6, 'd', 251.3)] | 11 | 11 | 11 |
10.1039_c5cc07511d | S(c1cc2cc(Cl)ccc2cn1)CC | 23 | 23 | [0.41810586 0.55390629 0.57938316 0.59453128] | [0.10273143 0.60976564 0.89696692 0.76367195] | 1H NMR | 400 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 3.22 (q, J = 7.2 Hz, 2H), 7.40 (s, 1H), 7.41 (d, J = 8.0 Hz, 1H), 7.64 (s, 1H), 7.82 (d, J = 8.0 Hz, 1H), 9.07 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('q', ['7.2Hz'], '2H', 3.22, 3.22), ('s', [], '1H', 7.4, 7.4), ('d', ['8.0Hz'], '1H', 7.41, 7.41), ('s', [], '1H', 7.64, 7.64), ('d', ['8.0Hz'], '1H', 7.82, 7.82), ('s', [], '1H', 9.07, 9.07)] | 10 | 7 | 10 |
10.1039_c5cc07511d | S(c1cc2cc(Cl)ccc2cn1)CC | 23 | 23 | [0.41810586 0.55390629 0.57938316 0.59453128] | [0.10273143 0.60976564 0.89696692 0.76367195] | 13C NMR | 100 MHz | CDCl3 | 14.6, 25.3, 115.9, 124.2, 124.5, 127.2, 129.3, 137.0, 137.2, 151.9, 154.2 | null | [(14.6, None, None), (25.3, None, None), (115.9, None, None), (124.2, None, None), (124.5, None, None), (127.2, None, None), (129.3, None, None), (137.0, None, None), (137.2, None, None), (151.9, None, None), (154.2, None, None)] | 11 | 11 | 11 |
10.1039_c5cc07511d | S(c1cc2cc(C)ccc2cn1)CC | 24 | 24 | [0.42362906 0.55390629 0.57275534 0.59453128] | [0.10217911 0.60976564 0.89641458 0.76367195] | 1H NMR | 400 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 2.51 (s, 3H), 3.21 (q, J = 7.2 Hz, 2H), 7.32 (d, J = 5.6 Hz, 1H), 7.42-7.45 (m, 2H), 7.78 (d, J = 8.4 Hz, 1H), 9.05 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('s', [], '3H', 2.51, 2.51), ('q', ['7.2Hz'], '2H', 3.21, 3.21), ('d', ['5.6Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.45, 7.42), ('d', ['8.4Hz'], '1H', 7.78, 7.78), ('s', [], '1H', 9.05, 9.05)] | 13 | 8 | 13 |
10.1039_c5cc07511d | S(c1cc2cc(C)ccc2cn1)CC | 24 | 24 | [0.42362906 0.55390629 0.57275534 0.59453128] | [0.10217911 0.60976564 0.89641458 0.76367195] | 13C NMR | 100 MHz | CDCl3 | 14.6, 22.1, 25.5, 116.9, 124.3, 124.9, 127.4, 128.6, 136.9, 141.2, 151.8, 152.3 | null | [(14.6, None, None), (22.1, None, None), (25.5, None, None), (116.9, None, None), (124.3, None, None), (124.9, None, None), (127.4, None, None), (128.6, None, None), (136.9, None, None), (141.2, None, None), (151.8, None, None), (152.3, None, None)] | 12 | 12 | 12 |
10.1039_c5cc07511d | COC1C=C2C(C=NC(=C2)SCC)=CC=1 | 26 | 26 | [0.41037338 0.55351565 0.58656333 0.59492192] | [0.10273143 0.60976564 0.89475756 0.76367195] | 1H NMR | 400 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 3.22 (q, J = 7.2 Hz, 2H), 3.93 (s, 3H), 6.91 (s, 1H), 7.11 (d, J = 8.8 Hz, 1H), 7.43 (s, 1H), 7.77 (d, J = 8.8 Hz, 1H), 8.96 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('q', ['7.2Hz'], '2H', 3.22, 3.22), ('s', [], '3H', 3.93, 3.93), ('s', [], '1H', 6.91, 6.91), ('d', ['8.8Hz'], '1H', 7.11, 7.11), ('s', [], '1H', 7.43, 7.43), ('d', ['8.8Hz'], '1H', 7.77, 7.77), ('s', [], '1H', 8.96, 8.96)] | 13 | 8 | 13 |
10.1039_c5cc07511d | COC1C=C2C(C=NC(=C2)SCC)=CC=1 | 26 | 26 | [0.41037338 0.55351565 0.58656333 0.59492192] | [0.10273143 0.60976564 0.89475756 0.76367195] | 13C NMR | 100 MHz | CDCl3 | 14.7, 25.4, 55.4, 102.8, 116.5, 119.4, 122.3, 129.3, 138.6, 151.3, 153.1, 161.3 | null | [(14.7, None, None), (25.4, None, None), (55.4, None, None), (102.8, None, None), (116.5, None, None), (119.4, None, None), (122.3, None, None), (129.3, None, None), (138.6, None, None), (151.3, None, None), (153.1, None, None), (161.3, None, None)] | 12 | 12 | 12 |
10.1039_c5cc07511d | S(c1cc2cc3c(cc2cn1)OCO3)CC | 27 | 27 | [0.41644892 0.55390629 0.5799355 0.59453128] | [0.10328375 0.61015628 0.8953099 0.76328131] | 1H NMR | 400 MHz | CDCl3 | 1.39 (t, J = 7.2 Hz, 3H), 3.20 (q, J = 7.2 Hz, 2H), 6.08 (s, 2H), 6.93 (s, 1H), 7.12 (s, 1H), 7.39 (s, 1H), 8.85 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.39, 1.39), ('q', ['7.2Hz'], '2H', 3.2, 3.2), ('s', [], '2H', 6.08, 6.08), ('s', [], '1H', 6.93, 6.93), ('s', [], '1H', 7.12, 7.12), ('s', [], '1H', 7.39, 7.39), ('s', [], '1H', 8.85, 8.85)] | 11 | 7 | 11 |
10.1039_c5cc07511d | S(c1cc2cc3c(cc2cn1)OCO3)CC | 27 | 27 | [0.41644892 0.55390629 0.5799355 0.59453128] | [0.10328375 0.61015628 0.8953099 0.76328131] | 13C NMR | 100 MHz | CDCl3 | 14.7, 25.6, 101.4, 101.6, 103.0, 117.6, 123.6, 129.7, 135.2, 148.0, 150.0, 151.1 | null | [(14.7, None, None), (25.6, None, None), (101.4, None, None), (101.6, None, None), (103.0, None, None), (117.6, None, None), (123.6, None, None), (129.7, None, None), (135.2, None, None), (148.0, None, None), (150.0, None, None), (151.1, None, None)] | 12 | 12 | 12 |
10.1039_c5cc07511d | CCCSc1ncc2c(cccc2)c1 | 28 | 28 | [0.42970459 0.72109376 0.56557518 0.76171882] | [0.10217911 0.77656254 0.89420532 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 1.07 (t, J = 7.2 Hz, 3H), 1.72-1.83 (m, 2H), 3.20 (t, J = 7.2 Hz, 2H), 7.48 (t, J = 8.0 Hz, 1H), 7.54 (s, 1H), 7.61-7.68 (m, 2H), 7.89 (d, J = 8.0 Hz, 1H), 9.11 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.07, 1.07), ('m', [], '2H', 1.83, 1.72), ('t', ['7.2Hz'], '2H', 3.2, 3.2), ('t', ['8.0Hz'], '1H', 7.48, 7.48), ('s', [], '1H', 7.54, 7.54), ('m', [], '2H', 7.68, 7.61), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('s', [], '1H', 9.11, 9.11)] | 13 | 9 | 13 |
10.1039_c5cc07511d | CCCSc1ncc2c(cccc2)c1 | 28 | 28 | [0.42970459 0.72109376 0.56557518 0.76171882] | [0.10217911 0.77656254 0.89420532 0.90312503] | 13C NMR | 100 MHz | CDCl3 | 13.5, 22.8, 33.3, 117.3, 125.4, 126.2, 126.4, 127.6, 130.7, 136.6, 152.2, 152.7 | null | [(13.5, None, None), (22.8, None, None), (33.3, None, None), (117.3, None, None), (125.4, None, None), (126.2, None, None), (126.4, None, None), (127.6, None, None), (130.7, None, None), (136.6, None, None), (152.2, None, None), (152.7, None, None)] | 12 | 12 | 12 |
10.1039_c5cc07511d | c1ccc2cc(SC3CCCC3)ncc2c1 | 30 | 30 | [0.41423964 0.55390629 0.5799355 0.59453128] | [0.10217911 0.60976564 0.8953099 0.76367195] | 13C NMR | 100 MHz | CDCl3 | 24.9, 33.5, 44.0, 117.8, 125.5, 126.2, 126.4, 127.6, 130.7, 136.6, 152.2, 153.5 | null | [(24.9, None, None), (33.5, None, None), (44.0, None, None), (117.8, None, None), (125.5, None, None), (126.2, None, None), (126.4, None, None), (127.6, None, None), (130.7, None, None), (136.6, None, None), (152.2, None, None), (153.5, None, None)] | 14 | 12 | 12 |
10.1039_c5cc07511d | c1ccc(CSc2ncc3c(cccc3)c2)cc1 | 31 | 31 | [0.43080919 0.55390629 0.56226124 0.59453128] | [0.10217911 0.60976564 0.89475756 0.76367195] | 1H NMR | 400 MHz | CDCl3 | 4.49 (s, 2H), 7.21-7.30 (m, 3H), 7.41 (d, J = 7.2 Hz, 2H), 7.47-7.52 (m, 1H), 7.53 (s, 1H), 7.61-7.64 (m, 2H), 7.90 (d, J = 8.4 Hz, 1H), 9.15 (s, 1H) | null | [('s', [], '2H', 4.49, 4.49), ('m', [], '3H', 7.3, 7.21), ('d', ['7.2Hz'], '2H', 7.41, 7.41), ('m', [], '1H', 7.52, 7.47), ('s', [], '1H', 7.53, 7.53), ('m', [], '2H', 7.64, 7.61), ('d', ['8.4Hz'], '1H', 7.9, 7.9), ('s', [], '1H', 9.15, 9.15)] | 13 | 10 | 13 |
10.1039_c5cc07511d | c1ccc(CSc2ncc3c(cccc3)c2)cc1 | 31 | 31 | [0.43080919 0.55390629 0.56226124 0.59453128] | [0.10217911 0.60976564 0.89475756 0.76367195] | 13C NMR | 100 MHz | CDCl3 | 35.8, 117.9, 125.5, 126.4, 126.6, 127.1, 127.7, 128.5, 128.9, 130.8, 136.6, 138.0, 151.7, 152.2 | null | [(35.8, None, None), (117.9, None, None), (125.5, None, None), (126.4, None, None), (126.6, None, None), (127.1, None, None), (127.7, None, None), (128.5, None, None), (128.9, None, None), (130.8, None, None), (136.6, None, None), (138.0, None, None), (151.7, None, None), (152.2, None, None)] | 16 | 14 | 14 |
10.1039_c5cc07511d | Cc1ccc(Sc2cc3ccccc3cn2)cc1 | 32 | 32 | [0.40374556 0.55312501 0.59374349 0.59453128] | [0.10273143 0.609375 0.8953099 0.76250003] | 1H NMR | 400 MHz | CDCl3 | 2.42 (s, 3H), 7.20 (s, 1H), 7.24-7.26 (m, 2H), 7.46-7.62 (m, 5H), 7.89 (d, J = 8.4 Hz, 1H), 9.11 (s, 1H) | null | [('s', [], '3H', 2.42, 2.42), ('s', [], '1H', 7.2, 7.2), ('m', [], '2H', 7.26, 7.24), ('m', [], '5H', 7.62, 7.46), ('d', ['8.4Hz'], '1H', 7.89, 7.89), ('s', [], '1H', 9.11, 9.11)] | 13 | 9 | 13 |
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