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_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1ccccc1Cl | 16 | 16 | [0.14940243 0.79140626 0.31095588 0.83515629] | [0.31150819 0.78828129 0.84836274 0.85703131] | 13C NMR | 150 MHz | CDCl3 | 181.5, 149.8, 136.0, 134.6, 134.0, 133.1, 132.8, 132.1, 131.4, 131.2, 129.9, 129.5, 129.0, 128.0, 127.2, 126.8, 115.6 | null | [(181.5, None, None), (149.8, None, None), (136.0, None, None), (134.6, None, None), (134.0, None, None), (133.1, None, None), (132.8, None, None), (132.1, None, None), (131.4, None, None), (131.2, None, None), (129.9, None, None), (129.5, None, None), (129.0, None, None), (128.0, None, None), (127.2, None, None), (126... | 17 | 17 | 17 |
10.1039_d1sc05161j | Cc1ccccc1C(=O)N=Nc1ccc2ccccc2c1 | 17 | 17 | [0.14967859 0.23496096 0.30985125 0.27910157] | [0.14581235 0.23281251 0.84946742 0.46718751] | 1H NMR | 400 MHz | CDCl3 | 8.61 (d, J = 1.5 Hz, 1H), 8.05 (d, J = 7.8 Hz, 1H), 8.02-7.89 (m, 4H), 7.67-7.57 (m, 2H), 7.51 (td, J = 7.5, 1.3 Hz, 1H), 7.38 (d, J = 7.7 Hz, 1H), 7.30 (t, J = 7.6 Hz, 1H), 2.73 (s, 3H) | null | [('d', ['1.5Hz'], '1H', 8.61, 8.61), ('d', ['7.8Hz'], '1H', 8.05, 8.05), ('m', [], '4H', 8.02, 7.89), ('m', [], '2H', 7.67, 7.57), ('td', ['7.5Hz', '1.3Hz'], '1H', 7.51, 7.51), ('d', ['7.7Hz'], '1H', 7.38, 7.38), ('t', ['7.6Hz'], '1H', 7.3, 7.3), ('s', [], '3H', 2.73, 2.73)] | 14 | 12 | 14 |
10.1039_d1sc05161j | Cc1ccccc1C(=O)N=Nc1ccc2ccccc2c1 | 17 | 17 | [0.14967859 0.23496096 0.30985125 0.27910157] | [0.14581235 0.23281251 0.84946742 0.46718751] | 13C NMR | 150 MHz | CDCl3 | 183.4, 149.7, 142.0, 135.8, 133.5, 133.2, 132.4, 132.2, 131.5, 130.0, 129.8, 129.5, 128.8, 128.0, 127.2, 125.8, 115.6, 22.3 | null | [(183.4, None, None), (149.7, None, None), (142.0, None, None), (135.8, None, None), (133.5, None, None), (133.2, None, None), (132.4, None, None), (132.2, None, None), (131.5, None, None), (130.0, None, None), (129.8, None, None), (129.5, None, None), (128.8, None, None), (128.0, None, None), (127.2, None, None), (125... | 18 | 18 | 18 |
10.1039_d1sc05161j | Cc1cccc2cc(N=NC(=O)c3ccccc3)ccc12 | 17 | 17 | [0.14940243 0.53281252 0.31012739 0.59218751] | [0.32504003 0.52851567 0.84836274 0.59804689] | 1H NMR | 400 MHz | CDCl3 | 8.63 (d, J = 1.9 Hz, 1H), 8.19-8.08 (m, 3H), 8.03 (dd, J = 9.1, 2.1 Hz, 1H), 7.94-7.89 (m, 1H), 7.70-7.65 (m, 1H), 7.57-7.47 (m, 4H), 2.75 (s, 3H) | null | [('d', ['1.9Hz'], '1H', 8.63, 8.63), ('m', [], '3H', 8.19, 8.08), ('dd', ['9.1Hz', '2.1Hz'], '1H', 8.03, 8.03), ('m', [], '1H', 7.94, 7.89), ('m', [], '1H', 7.7, 7.65), ('m', [], '4H', 7.57, 7.47), ('s', [], '3H', 2.75, 2.75)] | 14 | 10 | 14 |
10.1039_d1sc05161j | Cc1cccc2cc(N=NC(=O)c3ccccc3)ccc12 | 17 | 17 | [0.14940243 0.53281252 0.31012739 0.59218751] | [0.32504003 0.52851567 0.84836274 0.59804689] | 13C NMR | 150 MHz | CDCl3 | 182.0, 149.5, 135.0, 134.8, 134.5, 133.4, 132.1, 131.1, 130.6, 130.5, 129.6, 128.8, 128.3, 127.0, 125.8, 115.3, 19.42 | null | [(182.0, None, None), (149.5, None, None), (135.0, None, None), (134.8, None, None), (134.5, None, None), (133.4, None, None), (132.1, None, None), (131.1, None, None), (130.6, None, None), (130.5, None, None), (129.6, None, None), (128.8, None, None), (128.3, None, None), (127.0, None, None), (125.8, None, None), (115... | 18 | 16 | 17 |
10.1039_d1sc05161j | Cc1ccc2cc(N=NC(=O)c3ccccc3)ccc2c1 | 18 | 18 | [0.15105939 0.23671876 0.34050499 0.28281252] | [0.3493421 0.23281251 0.84836274 0.30156251] | 1H NMR | 400 MHz | CDCl3 | 8.60 (s, 1H), 8.13 (d, J = 7.5 Hz, 2H), 8.01-7.90 (m, 2H), 7.83 (d, J = 8.9 Hz, 1H), 7.72-7.62 (m, 2H), 7.53 (t, J = 7.7 Hz, 2H), 7.43 (d, J = 8.1 Hz, 1H), 2.56 (s, 3H) | null | [('s', [], '1H', 8.6, 8.6), ('d', ['7.5Hz'], '2H', 8.13, 8.13), ('m', [], '2H', 8.01, 7.9), ('d', ['8.9Hz'], '1H', 7.83, 7.83), ('m', [], '2H', 7.72, 7.62), ('t', ['7.7Hz'], '2H', 7.53, 7.53), ('d', ['8.1Hz'], '1H', 7.43, 7.43), ('s', [], '3H', 2.56, 2.56)] | 14 | 10 | 14 |
10.1039_d1sc05161j | Cc1ccc2cc(N=NC(=O)c3ccccc3)ccc2c1 | 18 | 18 | [0.15105939 0.23671876 0.34050499 0.28281252] | [0.3493421 0.23281251 0.84836274 0.30156251] | 13C NMR | 150 MHz | CDCl3 | 181.9, 149.4, 139.4, 136.2, 134.4, 132.1, 131.3, 131.2, 130.6, 129.7, 129.5, 128.8, 128.8, 127.2, 115.4, 22.0 | null | [(181.9, None, None), (149.4, None, None), (139.4, None, None), (136.2, None, None), (134.4, None, None), (132.1, None, None), (131.3, None, None), (131.2, None, None), (130.6, None, None), (129.7, None, None), (129.5, None, None), (128.8, None, None), (128.8, None, None), (127.2, None, None), (115.4, None, None), (22.... | 18 | 16 | 16 |
10.1039_d1sc05161j | CC(C)c1ccc2cc(N=NC(=O)c3ccccc3)ccc2c1 | 18 | 18 | [0.15133554 0.48671876 0.3438189 0.53281252] | [0.35237984 0.48281251 0.85057205 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 8.60 (s, 1H), 8.15 (t, J = 7.9 Hz, 2H), 8.04-7.93 (m, 2H), 7.86 (d, J = 8.9 Hz, 1H), 7.72 (s, 1H), 7.65 (t, J = 7.4 Hz, 1H), 7.56-7.46 (m, 3H), 3.21-3.01 (hept, J = 6.9 Hz, 1H), 1.37 (d, J = 6.9 Hz, 6H) | null | [('s', [], '1H', 8.6, 8.6), ('t', ['7.9Hz'], '2H', 8.15, 8.15), ('m', [], '2H', 8.04, 7.93), ('d', ['8.9Hz'], '1H', 7.86, 7.86), ('s', [], '1H', 7.72, 7.72), ('t', ['7.4Hz'], '1H', 7.65, 7.65), ('m', [], '3H', 7.56, 7.46), ('hept', ['6.9Hz'], '1H', 3.21, 3.01), ('d', ['6.9Hz'], '6H', 1.37, 1.37)] | 18 | 11 | 18 |
10.1039_d1sc05161j | CC(C)c1ccc2cc(N=NC(=O)c3ccccc3)ccc2c1 | 18 | 18 | [0.15133554 0.48671876 0.3438189 0.53281252] | [0.35237984 0.48281251 0.85057205 0.55156253] | 13C NMR | 150 MHz | CDCl3 | 181.8, 150.1, 149.4, 136.2, 134.4, 132.0, 131.7, 131.2, 130.6, 129.9, 129.1, 128.8, 127.1, 124.4, 115.3, 23.7 | null | [(181.8, None, None), (150.1, None, None), (149.4, None, None), (136.2, None, None), (134.4, None, None), (132.0, None, None), (131.7, None, None), (131.2, None, None), (130.6, None, None), (129.9, None, None), (129.1, None, None), (128.8, None, None), (127.1, None, None), (124.4, None, None), (115.3, None, None), (23.... | 20 | 17 | 16 |
10.1039_d1sc05161j | O=C(/N=N/c1ccc2cc(Cc3ccccc3)ccc2c1)c1ccccc1 | 18 | 18 | [0.15078323 0.79296882 0.33691491 0.83828126] | [0.35017058 0.78828129 0.84836274 0.85703131] | 1H NMR | 400 MHz | CDCl3 | 8.59 (s, 1H), 8.14 (dd, J = 14.6, 7.4 Hz, 2H), 8.01-7.92 (m, 2H), 7.84 (d, J = 8.9 Hz, 1H), 7.72-7.63 (m, 2H), 7.53 (t, J = 7.7 Hz, 2H), 7.44 (d, J = 8.3 Hz, 1H), 7.37-7.29 (m, 2H), 7.25 (d, J = 7.1 Hz, 3H), 4.19 (s, 2H) | null | [('s', [], '1H', 8.59, 8.59), ('dd', ['14.6Hz', '7.4Hz'], '2H', 8.14, 8.14), ('m', [], '2H', 8.01, 7.92), ('d', ['8.9Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.72, 7.63), ('t', ['7.7Hz'], '2H', 7.53, 7.53), ('d', ['8.3Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.37, 7.29), ('d', ['7.1Hz'], '3H', 7.25, 7.25), ('s', [], '2... | 18 | 13 | 18 |
10.1039_d1sc05161j | O=C(/N=N/c1ccc2cc(Cc3ccccc3)ccc2c1)c1ccccc1 | 18 | 18 | [0.15078323 0.79296882 0.33691491 0.83828126] | [0.35017058 0.78828129 0.84836274 0.85703131] | 13C NMR | 150 MHz | CDCl3 | 181.9, 149.6, 142.3, 140.2, 136.2, 134.4, 131.8, 131.8, 131.2, 130.6, 130.1, 129.1, 129.0, 129.0, 128.8, 128.6, 127.3, 126.4, 115.6, 42.2 | null | [(181.9, None, None), (149.6, None, None), (142.3, None, None), (140.2, None, None), (136.2, None, None), (134.4, None, None), (131.8, None, None), (131.8, None, None), (131.2, None, None), (130.6, None, None), (130.1, None, None), (129.1, None, None), (129.0, None, None), (129.0, None, None), (128.8, None, None), (128... | 24 | 20 | 20 |
10.1039_d1sc05161j | c1(-c2ccc3cc(/N=N/C(=O)c4ccccc4)ccc3c2)ccccc1 | 19 | 19 | [0.15078323 0.26484376 0.33746722 0.31093751] | [0.1474693 0.25976564 0.84891508 0.49687503] | 1H NMR | 400 MHz | CDCl3 | 8.67 (d, J = 1.6 Hz, 1H), 8.14 (dd, J = 8.1, 6.7 Hz, 4H), 8.05 (dd, J = 9.0, 1.9 Hz, 1H), 7.99 (d, J = 9.0 Hz, 1H), 7.88 (dd, J = 8.6, 1.7 Hz, 1H), 7.78 (d, J = 1.3 Hz, 1H), 7.75 (s, 1H), 7.71-7.65 (m, 1H), 7.58-7.50 (m, 4H), 7.46-7.41 (m, 1H) | null | [('d', ['1.6Hz'], '1H', 8.67, 8.67), ('dd', ['8.1Hz', '6.7Hz'], '4H', 8.14, 8.14), ('dd', ['9.0Hz', '1.9Hz'], '1H', 8.05, 8.05), ('d', ['9.0Hz'], '1H', 7.99, 7.99), ('dd', ['8.6Hz', '1.7Hz'], '1H', 7.88, 7.88), ('d', ['1.3Hz'], '1H', 7.78, 7.78), ('s', [], '1H', 7.75, 7.75), ('m', [], '1H', 7.71, 7.65), ('m', [], '4H',... | 16 | 12 | 16 |
10.1039_d1sc05161j | c1(-c2ccc3cc(/N=N/C(=O)c4ccccc4)ccc3c2)ccccc1 | 19 | 19 | [0.15078323 0.26484376 0.33746722 0.31093751] | [0.1474693 0.25976564 0.84891508 0.49687503] | 13C NMR | 150 MHz | CDCl3 | 181.9, 149.8, 141.7, 140.3, 136.2, 134.5, 132.3, 131.8, 131.2, 130.6, 130.4, 129.7, 129.0, 128.9, 128.0, 127.5, 126.9, 125.9, 116.0 | null | [(181.9, None, None), (149.8, None, None), (141.7, None, None), (140.3, None, None), (136.2, None, None), (134.5, None, None), (132.3, None, None), (131.8, None, None), (131.2, None, None), (130.6, None, None), (130.4, None, None), (129.7, None, None), (129.0, None, None), (128.9, None, None), (128.0, None, None), (127... | 23 | 19 | 19 |
10.1039_d1sc05161j | COc1ccc2cc(N=NC(=O)c3ccccc3)ccc2c1 | 19 | 19 | [0.15078323 0.57031254 0.3479613 0.61640629] | [0.14691699 0.56562504 0.84946742 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 8.57 (d, J = 1.6 Hz, 1H), 8.18-8.12 (m, 2H), 8.00 (dd, J = 8.8, 1.9 Hz, 1H), 7.94 (d, J = 8.8 Hz, 1H), 7.80 (d, J = 8.9 Hz, 1H), 7.66 (t, J = 7.4 Hz, 1H), 7.53 (t, J = 7.7 Hz, 2H), 7.26-7.19 (m, 2H), 3.97 (s, 3H) | null | [('d', ['1.6Hz'], '1H', 8.57, 8.57), ('m', [], '2H', 8.18, 8.12), ('dd', ['8.8Hz', '1.9Hz'], '1H', 8.0, 8.0), ('d', ['8.8Hz'], '1H', 7.94, 7.94), ('d', ['8.9Hz'], '1H', 7.8, 7.8), ('t', ['7.4Hz'], '1H', 7.66, 7.66), ('t', ['7.7Hz'], '2H', 7.53, 7.53), ('m', [], '2H', 7.26, 7.19), ('s', [], '3H', 3.97, 3.97)] | 14 | 10 | 14 |
10.1039_d1sc05161j | COc1ccc2cc(N=NC(=O)c3ccccc3)ccc2c1 | 19 | 19 | [0.15078323 0.57031254 0.3479613 0.61640629] | [0.14691699 0.56562504 0.84946742 0.80234381] | 13C NMR | 150 MHz | CDCl3 | 181.7, 160.2, 148.6, 137.8, 134.3, 132.0, 131.5, 131.4, 130.6, 128.8, 128.3, 128.1, 119.9, 116.1, 106.4, 55.5 | null | [(181.7, None, None), (160.2, None, None), (148.6, None, None), (137.8, None, None), (134.3, None, None), (132.0, None, None), (131.5, None, None), (131.4, None, None), (130.6, None, None), (128.8, None, None), (128.3, None, None), (128.1, None, None), (119.9, None, None), (116.1, None, None), (106.4, None, None), (55.... | 18 | 16 | 16 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccc(Br)cc2c1)c1ccccc1 | 20 | 20 | [0.15078323 0.09648438 0.33663874 0.14062501] | [0.35155138 0.09394532 0.84836274 0.16289064] | 1H NMR | 400 MHz | CDCl3 | 8.54 (d, J = 1.6 Hz, 1H), 8.21 (d, J = 1.7 Hz, 1H), 8.13-8.09 (m, 2H), 8.01 (dd, J = 8.8, 1.9 Hz, 1H), 7.92 (d, J = 8.9 Hz, 1H), 7.80 (d, J = 8.7 Hz, 1H), 7.72-7.65 (m, 2H), 7.57-7.52 (m, 2H) | null | [('d', ['1.6Hz'], '1H', 8.54, 8.54), ('d', ['1.7Hz'], '1H', 8.21, 8.21), ('m', [], '2H', 8.13, 8.09), ('dd', ['8.8Hz', '1.9Hz'], '1H', 8.01, 8.01), ('d', ['8.9Hz'], '1H', 7.92, 7.92), ('d', ['8.7Hz'], '1H', 7.8, 7.8), ('m', [], '2H', 7.72, 7.65), ('m', [], '2H', 7.57, 7.52)] | 11 | 9 | 11 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccc(Br)cc2c1)c1ccccc1 | 20 | 20 | [0.15078323 0.09648438 0.33663874 0.14062501] | [0.35155138 0.09394532 0.84836274 0.16289064] | 13C NMR | 150 MHz | CDCl3 | 181.8, 150.2, 134.6, 134.3, 134.2, 132.1, 131.7, 130.9, 130.6, 130.3, 129.6, 129.5, 128.9, 121.3, 116.1 | null | [(181.8, None, None), (150.2, None, None), (134.6, None, None), (134.3, None, None), (134.2, None, None), (132.1, None, None), (131.7, None, None), (130.9, None, None), (130.6, None, None), (130.3, None, None), (129.6, None, None), (129.5, None, None), (128.9, None, None), (121.3, None, None), (116.1, None, None)] | 17 | 15 | 15 |
10.1039_d1sc05161j | c1(-c2ccc3ccc(/N=N/C(=O)c4ccccc4)cc3c2)ccccc1 | 20 | 20 | [0.15050707 0.40234379 0.33608642 0.44609378] | [0.14802163 0.39726565 0.85278131 0.60585943] | 1H NMR | 400 MHz | CDCl3 | 8.70 (d, J = 1.2 Hz, 1H), 8.24 (d, J = 1.2 Hz, 1H), 8.17-8.13 (m, 2H), 8.03-7.99 (m, 2H), 7.97 (d, J = 8.9 Hz, 1H), 7.91 (dd, J = 8.4, 1.8 Hz, 1H), 7.78-7.73 (m, 2H), 7.71-7.66 (m, 1H), 7.57-7.50 (m, 4H), 7.46-7.39 (m, 1H) | null | [('d', ['1.2Hz'], '1H', 8.7, 8.7), ('d', ['1.2Hz'], '1H', 8.24, 8.24), ('m', [], '2H', 8.17, 8.13), ('m', [], '2H', 8.03, 7.99), ('d', ['8.9Hz'], '1H', 7.97, 7.97), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.91, 7.91), ('m', [], '2H', 7.78, 7.73), ('m', [], '1H', 7.71, 7.66), ('m', [], '4H', 7.57, 7.5), ('m', [], '1H', 7.46, 7... | 16 | 12 | 16 |
10.1039_d1sc05161j | c1(-c2ccc3ccc(/N=N/C(=O)c4ccccc4)cc3c2)ccccc1 | 20 | 20 | [0.15050707 0.40234379 0.33608642 0.44609378] | [0.14802163 0.39726565 0.85278131 0.60585943] | 13C NMR | 150 MHz | CDCl3 | 181.9, 150.1, 140.2, 140.1, 135.0, 134.5, 133.5, 132.2, 131.1, 130.6, 129.3, 129.0, 128.9, 128.6, 128.6, 127.8, 127.6, 127.4, 115.4 | null | [(181.9, None, None), (150.1, None, None), (140.2, None, None), (140.1, None, None), (135.0, None, None), (134.5, None, None), (133.5, None, None), (132.2, None, None), (131.1, None, None), (130.6, None, None), (129.3, None, None), (129.0, None, None), (128.9, None, None), (128.6, None, None), (128.6, None, None), (127... | 23 | 19 | 19 |
10.1039_d1sc05161j | O(c1ccc2ccc(/N=N/C(=O)c3ccccc3)cc2c1)CC | 20 | 20 | [0.15078323 0.68046878 0.34271425 0.72421881] | [0.14691699 0.67578132 0.85167668 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 8.51 (s, 1H), 8.13 (d, J = 7.4 Hz, 2H), 7.85 (s, 2H), 7.81 (d, J = 8.7 Hz, 1H), 7.67 (t, J = 7.4 Hz, 1H), 7.54 (t, J = 7.7 Hz, 2H), 7.34-7.25 (m, 2H), 4.20 (q, J = 6.9 Hz, 2H), 1.51 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 8.51, 8.51), ('d', ['7.4Hz'], '2H', 8.13, 8.13), ('s', [], '2H', 7.85, 7.85), ('d', ['8.7Hz'], '1H', 7.81, 7.81), ('t', ['7.4Hz'], '1H', 7.67, 7.67), ('t', ['7.7Hz'], '2H', 7.54, 7.54), ('m', [], '2H', 7.34, 7.25), ('q', ['6.9Hz'], '2H', 4.2, 4.2), ('t', ['7.0Hz'], '3H', 1.51, 1.51)] | 16 | 11 | 16 |
10.1039_d1sc05161j | O(c1ccc2ccc(/N=N/C(=O)c3ccccc3)cc2c1)CC | 20 | 20 | [0.15078323 0.68046878 0.34271425 0.72421881] | [0.14691699 0.67578132 0.85167668 0.91250001] | 13C NMR | 150 MHz | CDCl3 | 182.0, 157.9, 150.3, 134.6, 134.5, 131.3, 131.1, 130.6, 130.5, 129.4, 129.2, 128.8, 121.9, 113.2, 108.3, 63.7, 14.7 | null | [(182.0, None, None), (157.9, None, None), (150.3, None, None), (134.6, None, None), (134.5, None, None), (131.3, None, None), (131.1, None, None), (130.6, None, None), (130.5, None, None), (129.4, None, None), (129.2, None, None), (128.8, None, None), (121.9, None, None), (113.2, None, None), (108.3, None, None), (63.... | 19 | 17 | 17 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cccc4)c1)c1c(cc2)cccc1 | 21 | 21 | [0.14995474 0.20820313 0.27477897 0.28164064] | [0.2888631 0.20488282 0.84891508 0.30097659] | 1H NMR | 400 MHz | CDCl3 | 8.47 (s, 1H), 7.98 (d, J = 9.0 Hz, 1H), 7.88 (dd, J = 15.3, 8.1 Hz, 2H), 7.73-7.58 (m, 2H), 7.50-7.28 (m, 8H), 7.25-7.02 (m, 5H), 3.53 (s, 3H) | null | [('s', [], '1H', 8.47, 8.47), ('d', ['9.0Hz'], '1H', 7.98, 7.98), ('dd', ['15.3Hz', '8.1Hz'], '2H', 7.88, 7.88), ('m', [], '2H', 7.73, 7.58), ('m', [], '8H', 7.5, 7.28), ('m', [], '5H', 7.25, 7.02), ('s', [], '3H', 3.53, 3.53)] | 22 | 18 | 22 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cccc4)c1)c1c(cc2)cccc1 | 21 | 21 | [0.14995474 0.20820313 0.27477897 0.28164064] | [0.2888631 0.20488282 0.84891508 0.30097659] | 13C NMR | 150 MHz | CDCl3 | 166.4, 155.1, 134.9, 133.3, 132.4, 130.7, 130.0, 129.5, 129.0, 128.7, 128.6, 127.6, 127.2, 126.7, 126.0, 125.8, 124.3, 123.7, 123.5, 122.9, 119.8, 118.3, 113.1, 111.1, 110.7, 56.0 | null | [(166.4, None, None), (155.1, None, None), (134.9, None, None), (133.3, None, None), (132.4, None, None), (130.7, None, None), (130.0, None, None), (129.5, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (127.6, None, None), (127.2, None, None), (126.7, None, None), (126.0, None, None), (125... | 30 | 28 | 26 |
10.1039_d1sc05161j | CCCc1c(-c2c3c(n(NC(=O)c4ccccc4)c2)ccc2c3cccc2)c2c(cccc2)cc1 | 23 | 23 | [0.1502309 0.48671876 0.28113062 0.56015627] | [0.29631941 0.48281251 0.84836274 0.57890628] | 1H NMR | 400 MHz | CDCl3 | 8.89 (s, 1H), 7.95 (d, J = 9.0 Hz, 1H), 7.85 (d, J = 8.1 Hz, 2H), 7.75-7.54 (m, 4H), 7.48-7.36 (m, 4H), 7.30 (dd, J = 15.5, 7.6 Hz, 2H), 7.20 (t, J = 7.7 Hz, 3H), 7.09 (t, J = 7.2 Hz, 2H), 4.00-3.72 (m, 2H), 1.40-1.27 (m, 2H), 0.56-0.43 (m, 3H) | null | [('s', [], '1H', 8.89, 8.89), ('d', ['9.0Hz'], '1H', 7.95, 7.95), ('d', ['8.1Hz'], '2H', 7.85, 7.85), ('m', [], '4H', 7.75, 7.54), ('m', [], '4H', 7.48, 7.36), ('dd', ['15.5Hz', '7.6Hz'], '2H', 7.3, 7.3), ('t', ['7.7Hz'], '3H', 7.2, 7.2), ('t', ['7.2Hz'], '2H', 7.09, 7.09), ('m', [], '2H', 4.0, 3.72), ('m', [], '2H', 1... | 26 | 20 | 26 |
10.1039_d1sc05161j | CCCc1c(-c2c3c(n(NC(=O)c4ccccc4)c2)ccc2c3cccc2)c2c(cccc2)cc1 | 23 | 23 | [0.1502309 0.48671876 0.28113062 0.56015627] | [0.29631941 0.48281251 0.84836274 0.57890628] | 13C NMR | 150 MHz | CDCl3 | 166.5, 154.8, 134.9, 133.2, 132.5, 131.0, 129.9, 129.3, 129.1, 128.7, 128.4, 127.6, 127.3, 126.6, 126.5, 125.8, 125.7, 124.1, 123.6, 123.3, 123.2, 120.3, 119.2, 115.2, 111.7, 110.2, 71.0, 22.4, 9.9 | null | [(166.5, None, None), (154.8, None, None), (134.9, None, None), (133.2, None, None), (132.5, None, None), (131.0, None, None), (129.9, None, None), (129.3, None, None), (129.1, None, None), (128.7, None, None), (128.4, None, None), (127.6, None, None), (127.3, None, None), (126.6, None, None), (126.5, None, None), (125... | 32 | 30 | 29 |
10.1039_d1sc05161j | CC=COc1c(-c2c3c(n(NC(=O)c4ccccc4)c2)ccc2c3cccc2)c2c(cccc2)cc1 | 25 | 25 | [0.1502309 0.48671876 0.27008423 0.56015627] | [0.28499687 0.48242191 0.84725811 0.5542969 ] | 1H NMR | 400 MHz | CDCl3 | 8.69 (s, 1H), 7.93 (d, J = 9.0 Hz, 1H), 7.86 (dd, J = 8.0, 4.2 Hz, 2H), 7.70 (d, J = 8.3 Hz, 1H), 7.64 (d, J = 8.9 Hz, 1H), 7.56 (d, J = 7.5 Hz, 2H), 7.43 (t, J = 7.2 Hz, 3H), 7.37-7.28 (m, 3H), 7.25-7.15 (m, 3H), 7.10 (dd, J = 14.9, 7.2 Hz, 2H), 5.70-5.48 (m, 1H), 5.07-4.81 (m, 2H), 4.51-4.32 (m, 2H) | null | [('s', [], '1H', 8.69, 8.69), ('d', ['9.0Hz'], '1H', 7.93, 7.93), ('dd', ['8.0Hz', '4.2Hz'], '2H', 7.86, 7.86), ('d', ['8.3Hz'], '1H', 7.7, 7.7), ('d', ['8.9Hz'], '1H', 7.64, 7.64), ('d', ['7.5Hz'], '2H', 7.56, 7.56), ('t', ['7.2Hz'], '3H', 7.43, 7.43), ('m', [], '3H', 7.37, 7.28), ('m', [], '3H', 7.25, 7.15), ('dd', [... | 24 | 20 | 24 |
10.1039_d1sc05161j | CC=COc1c(-c2c3c(n(NC(=O)c4ccccc4)c2)ccc2c3cccc2)c2c(cccc2)cc1 | 25 | 25 | [0.1502309 0.48671876 0.27008423 0.56015627] | [0.28499687 0.48242191 0.84725811 0.5542969 ] | 13C NMR | 150 MHz | CDCl3 | 166.4, 154.3, 134.9, 133.3, 133.2, 132.5, 131.0, 130.0, 129.3, 129.2, 129.0, 128.7, 128.5, 127.6, 127.3, 126.7, 126.6, 125.9, 125.9, 124.3, 123.9, 123.4, 123.1, 120.2, 119.3, 117.2, 115.3, 111.4, 110.3, 70.0 | null | [(166.4, None, None), (154.3, None, None), (134.9, None, None), (133.3, None, None), (133.2, None, None), (132.5, None, None), (131.0, None, None), (130.0, None, None), (129.3, None, None), (129.2, None, None), (129.0, None, None), (128.7, None, None), (128.5, None, None), (127.6, None, None), (127.3, None, None), (126... | 32 | 30 | 30 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cccc4C)c1)c1c(cc2)cccc1 | 27 | 27 | [0.15078323 0.51484379 0.27505511 0.6039063 ] | [0.14526003 0.51015626 0.85278131 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 8.48 (s, 1H), 8.14 (d, J = 9.4 Hz, 1H), 7.90 (d, J = 8.0 Hz, 1H), 7.68 (d, J = 8.9 Hz, 1H), 7.58 (d, J = 8.3 Hz, 1H), 7.44-7.31 (m, 7H), 7.18-7.09 (m, 3H), 7.09-6.98 (m, 3H), 3.51 (s, 3H), 2.75 (s, 3H) | null | [('s', [], '1H', 8.48, 8.48), ('d', ['9.4Hz'], '1H', 8.14, 8.14), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.9Hz'], '1H', 7.68, 7.68), ('d', ['8.3Hz'], '1H', 7.58, 7.58), ('m', [], '7H', 7.44, 7.31), ('m', [], '3H', 7.18, 7.09), ('m', [], '3H', 7.09, 6.98), ('s', [], '3H', 3.51, 3.51), ('s', [], '3H', 2.75, 2.75)] | 24 | 18 | 24 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cccc4C)c1)c1c(cc2)cccc1 | 27 | 27 | [0.15078323 0.51484379 0.27505511 0.6039063 ] | [0.14526003 0.51015626 0.85278131 0.83046876] | 13C NMR | 150 MHz | CDCl3 | 166.4, 154.9, 135.1, 133.9, 133.2, 132.4, 130.7, 130.0, 129.0, 128.7, 128.6, 128.1, 127.2, 126.7, 126.6, 126.0, 125.7, 124.7, 124.4, 124.3, 123.5, 122.9, 119.8, 118.7, 112.5, 111.5, 110.7, 55.9, 19.6 | null | [(166.4, None, None), (154.9, None, None), (135.1, None, None), (133.9, None, None), (133.2, None, None), (132.4, None, None), (130.7, None, None), (130.0, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (128.1, None, None), (127.2, None, None), (126.7, None, None), (126.6, None, None), (126... | 31 | 29 | 29 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cccc4-c3ccccc3)c1)c1c(cc2)cccc1 | 31 | 31 | [0.15078323 0.51484379 0.27505511 0.6039063 ] | [0.2902439 0.51093754 0.84725811 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 8.48 (s, 1H), 8.02 (d, J = 9.1 Hz, 1H), 7.89 (d, J = 8.0 Hz, 1H), 7.76-7.63 (m, 2H), 7.56-7.38 (m, 7H), 7.38-7.30 (m, 4H), 7.25-7.13 (m, 4H), 7.08-6.96 (m, 3H), 3.46 (s, 3H) | null | [('s', [], '1H', 8.48, 8.48), ('d', ['9.1Hz'], '1H', 8.02, 8.02), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('m', [], '2H', 7.76, 7.63), ('m', [], '7H', 7.56, 7.38), ('m', [], '4H', 7.38, 7.3), ('m', [], '4H', 7.25, 7.13), ('m', [], '3H', 7.08, 6.96), ('s', [], '3H', 3.46, 3.46)] | 26 | 20 | 26 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cccc4-c3ccccc3)c1)c1c(cc2)cccc1 | 31 | 31 | [0.15078323 0.51484379 0.27505511 0.6039063 ] | [0.2902439 0.51093754 0.84725811 0.60781255] | 13C NMR | 150 MHz | CDCl3 | 166.4, 154.9, 141.0, 139.9, 135.3, 133.3, 132.4, 130.7, 130.1, 130.1, 129.0, 128.7, 128.6, 128.2, 127.8, 127.2, 127.2, 126.8, 126.3, 126.1, 125.5, 125.0, 124.4, 123.5, 123.0, 119.8, 118.3, 112.8, 111.4, 110.7, 55.9 | null | [(166.4, None, None), (154.9, None, None), (141.0, None, None), (139.9, None, None), (135.3, None, None), (133.3, None, None), (132.4, None, None), (130.7, None, None), (130.1, None, None), (130.1, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (128.2, None, None), (127.8, None, None), (127... | 36 | 32 | 31 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1cc(-c2c(OC)ccc3cc(C)ccc23)c2c3ccccc3ccc12 | 33 | 33 | [0.15078323 0.51445315 0.2833399 0.59179691] | [0.29825254 0.51015626 0.84725811 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.41 (s, 1H), 7.89 (dd, J = 8.5, 4.9 Hz, 2H), 7.69 (d, J = 8.9 Hz, 1H), 7.65-7.57 (m, 2H), 7.46-7.29 (m, 7H), 7.21-7.00 (m, 5H), 3.51 (s, 3H), 2.44 (s, 3H) | null | [('s', [], '1H', 8.41, 8.41), ('dd', ['8.5Hz', '4.9Hz'], '2H', 7.89, 7.89), ('d', ['8.9Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.65, 7.57), ('m', [], '7H', 7.46, 7.29), ('m', [], '5H', 7.21, 7.0), ('s', [], '3H', 3.51, 3.51), ('s', [], '3H', 2.44, 2.44)] | 24 | 18 | 24 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1cc(-c2c(OC)ccc3cc(C)ccc23)c2c3ccccc3ccc12 | 33 | 33 | [0.15078323 0.51445315 0.2833399 0.59179691] | [0.29825254 0.51015626 0.84725811 0.60703127] | 13C NMR | 150 MHz | CDCl3 | 166.3, 154.5, 133.2, 133.2, 133.1, 132.4, 130.8, 130.0, 129.2, 129.1, 129.0, 128.8, 128.6, 127.2, 126.7, 126.5, 126.0, 125.8, 124.3, 123.5, 123.0, 119.8, 118.2, 113.1, 111.3, 110.7, 56.0, 21.4 | null | [(166.3, None, None), (154.5, None, None), (133.2, None, None), (133.2, None, None), (133.1, None, None), (132.4, None, None), (130.8, None, None), (130.0, None, None), (129.2, None, None), (129.1, None, None), (129.0, None, None), (128.8, None, None), (128.6, None, None), (127.2, None, None), (126.7, None, None), (126... | 31 | 29 | 28 |
10.1039_d1sc05161j | CC(C)c1cc2ccc(OC)c(-c3cn(NC(=O)c4ccccc4)c4c3c3ccccc3cc4)c2cc1 | 35 | 35 | [0.15133554 0.51484379 0.2874823 0.59140627] | [0.30267108 0.5105469 0.84836274 0.60742191] | 1H NMR | 400 MHz | CDCl3 | 8.40 (s, 1H), 7.91 (t, J = 8.6 Hz, 2H), 7.72-7.56 (m, 3H), 7.50 (d, J = 8.3 Hz, 1H), 7.44-7.29 (m, 6H), 7.16 (t, J = 7.5 Hz, 2H), 7.10 (t, J = 7.6 Hz, 2H), 7.04 (s, 1H), 3.52 (s, 3H), 3.01 (hept, J = 6.9 Hz, 1H), 1.30 (t, J = 6.2 Hz, 6H) | null | [('s', [], '1H', 8.4, 8.4), ('t', ['8.6Hz'], '2H', 7.91, 7.91), ('m', [], '3H', 7.72, 7.56), ('d', ['8.3Hz'], '1H', 7.5, 7.5), ('m', [], '6H', 7.44, 7.29), ('t', ['7.5Hz'], '2H', 7.16, 7.16), ('t', ['7.6Hz'], '2H', 7.1, 7.1), ('s', [], '1H', 7.04, 7.04), ('s', [], '3H', 3.52, 3.52), ('hept', ['6.9Hz'], '1H', 3.01, 3.01... | 28 | 19 | 28 |
10.1039_d1sc05161j | CC(C)c1cc2ccc(OC)c(-c3cn(NC(=O)c4ccccc4)c4c3c3ccccc3cc4)c2cc1 | 35 | 35 | [0.15133554 0.51484379 0.2874823 0.59140627] | [0.30267108 0.5105469 0.84836274 0.60742191] | 13C NMR | 150 MHz | CDCl3 | 166.3, 154.6, 144.0, 133.5, 133.2, 132.4, 130.8, 130.0, 129.2, 129.1, 129.0, 128.7, 127.2, 126.8, 126.0, 125.9, 124.3, 123.6, 123.5, 123.1, 119.8, 118.2, 113.0, 111.3, 110.7, 56.0, 33.8, 23.9, 23.7 | null | [(166.3, None, None), (154.6, None, None), (144.0, None, None), (133.5, None, None), (133.2, None, None), (132.4, None, None), (130.8, None, None), (130.0, None, None), (129.2, None, None), (129.1, None, None), (129.0, None, None), (128.7, None, None), (127.2, None, None), (126.8, None, None), (126.0, None, None), (125... | 33 | 30 | 29 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3ccc(-c3ccccc3)c4)c1)c1c(cc2)cccc1 | 37 | 37 | [0.15078323 0.51445315 0.28057831 0.59101567] | [0.29659558 0.51015626 0.84781045 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.55 (s, 1H), 8.06 (d, J = 1.7 Hz, 1H), 8.02 (d, J = 9.0 Hz, 1H), 7.91 (d, J = 8.0 Hz, 1H), 7.77 (d, J = 8.8 Hz, 1H), 7.68 (t, J = 8.3 Hz, 3H), 7.54-7.30 (m, 11H), 7.17 (t, J = 7.5 Hz, 1H), 7.14-7.03 (m, 3H), 3.52 (s, 3H) | null | [('s', [], '1H', 8.55, 8.55), ('d', ['1.7Hz'], '1H', 8.06, 8.06), ('d', ['9.0Hz'], '1H', 8.02, 8.02), ('d', ['8.0Hz'], '1H', 7.91, 7.91), ('d', ['8.8Hz'], '1H', 7.77, 7.77), ('t', ['8.3Hz'], '3H', 7.68, 7.68), ('m', [], '11H', 7.54, 7.3), ('t', ['7.5Hz'], '1H', 7.17, 7.17), ('m', [], '3H', 7.14, 7.03), ('s', [], '3H', ... | 26 | 20 | 26 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3ccc(-c3ccccc3)c4)c1)c1c(cc2)cccc1 | 37 | 37 | [0.15078323 0.51445315 0.28057831 0.59101567] | [0.29659558 0.51015626 0.84781045 0.60703127] | 13C NMR | 150 MHz | CDCl3 | 166.4, 155.2, 140.9, 136.3, 134.1, 133.3, 132.4, 130.8, 130.1, 129.9, 129.2, 129.0, 128.8, 128.7, 128.6, 127.2, 127.1, 127.0, 126.8, 126.4, 126.4, 126.1, 125.4, 124.4, 123.5, 123.0, 119.8, 118.2, 113.5, 111.1, 110.6, 56.0 | null | [(166.4, None, None), (155.2, None, None), (140.9, None, None), (136.3, None, None), (134.1, None, None), (133.3, None, None), (132.4, None, None), (130.8, None, None), (130.1, None, None), (129.9, None, None), (129.2, None, None), (129.0, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (127... | 36 | 32 | 32 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2ccccc2cc3)c2c(cc1)cc(Br)cc2 | 39 | 39 | [0.15050707 0.51484379 0.27919751 0.59140627] | [0.29493861 0.5105469 0.84725811 0.60742191] | 1H NMR | 400 MHz | CDCl3 | 8.51 (s, 1H), 8.00 (d, J = 1.9 Hz, 1H), 7.88 (t, J = 9.4 Hz, 2H), 7.67 (d, J = 8.9 Hz, 1H), 7.54 (d, J = 9.0 Hz, 1H), 7.46-7.29 (m, 7H), 7.25 (d, J = 8.2 Hz, 1H), 7.14 (dd, J = 14.4, 7.1 Hz, 3H), 7.02 (s, 1H), 3.53 (s, 3H) | null | [('s', [], '1H', 8.51, 8.51), ('d', ['1.9Hz'], '1H', 8.0, 8.0), ('t', ['9.4Hz'], '2H', 7.88, 7.88), ('d', ['8.9Hz'], '1H', 7.67, 7.67), ('d', ['9.0Hz'], '1H', 7.54, 7.54), ('m', [], '7H', 7.46, 7.29), ('d', ['8.2Hz'], '1H', 7.25, 7.25), ('dd', ['14.4Hz', '7.1Hz'], '3H', 7.14, 7.14), ('s', [], '1H', 7.02, 7.02), ('s', [... | 21 | 17 | 21 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2ccccc2cc3)c2c(cc1)cc(Br)cc2 | 39 | 39 | [0.15050707 0.51484379 0.27919751 0.59140627] | [0.29493861 0.5105469 0.84725811 0.60742191] | 13C NMR | 150 MHz | CDCl3 | 166.4, 155.3, 133.4, 133.3, 132.6, 130.7, 130.1, 130.0, 130.0, 129.5, 128.8, 128.8, 128.7, 128.6, 127.8, 127.2, 126.7, 126.1, 124.6, 123.6, 122.7, 119.7, 118.6, 117.6, 114.1, 110.6, 110.5, 56.1 | null | [(166.4, None, None), (155.3, None, None), (133.4, None, None), (133.3, None, None), (132.6, None, None), (130.7, None, None), (130.1, None, None), (130.0, None, None), (130.0, None, None), (129.5, None, None), (128.8, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (127.8, None, None), (127... | 30 | 28 | 28 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cc(C)cc4)c1)c1c(cc2)cccc1 | 41 | 41 | [0.15105939 0.51406251 0.28306376 0.58750002] | [0.29935717 0.51015626 0.84836274 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.46 (s, 1H), 7.93 (d, J = 9.0 Hz, 1H), 7.90 (d, J = 8.0 Hz, 1H), 7.77 (d, J = 8.3 Hz, 1H), 7.68 (d, J = 8.9 Hz, 1H), 7.55-7.45 (m, 2H), 7.44-7.32 (m, 5H), 7.29 (d, J = 9.1 Hz, 1H), 7.20-7.04 (m, 5H), 3.52 (s, 3H), 2.23 (s, 3H) | null | [('s', [], '1H', 8.46, 8.46), ('d', ['9.0Hz'], '1H', 7.93, 7.93), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.3Hz'], '1H', 7.77, 7.77), ('d', ['8.9Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.55, 7.45), ('m', [], '5H', 7.44, 7.32), ('d', ['9.1Hz'], '1H', 7.29, 7.29), ('m', [], '5H', 7.2, 7.04), ('s', [], '3H', 3.52, 3.52... | 24 | 18 | 24 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cc(C)cc4)c1)c1c(cc2)cccc1 | 41 | 41 | [0.15105939 0.51406251 0.28306376 0.58750002] | [0.29935717 0.51015626 0.84836274 0.60703127] | 13C NMR | 150 MHz | CDCl3 | 166.4, 155.3, 136.4, 135.1, 133.3, 132.4, 130.8, 130.0, 129.3, 129.1, 128.6, 127.5, 127.3, 127.2, 126.7, 126.1, 126.0, 124.7, 124.3, 123.4, 123.0, 119.9, 117.6, 112.0, 111.3, 110.6, 56.0, 22.0 | null | [(166.4, None, None), (155.3, None, None), (136.4, None, None), (135.1, None, None), (133.3, None, None), (132.4, None, None), (130.8, None, None), (130.0, None, None), (129.3, None, None), (129.1, None, None), (128.6, None, None), (127.5, None, None), (127.3, None, None), (127.2, None, None), (126.7, None, None), (126... | 31 | 29 | 28 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)c(OC)cc4c3cccc4)c1)c1c(cc2)cccc1 | 45 | 45 | [0.1502309 0.48671876 0.27505511 0.56328128] | [0.2874823 0.48281251 0.84836274 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 9.16 (s, 1H), 7.94-7.76 (m, 4H), 7.61 (d, J = 8.9 Hz, 1H), 7.58-7.49 (m, 2H), 7.45 (d, J = 8.6 Hz, 1H), 7.41-7.29 (m, 5H), 7.28-7.19 (m, 1H), 7.10-6.87 (m, 3H), 4.04 (s, 3H), 3.50 (s, 3H) | null | [('s', [], '1H', 9.16, 9.16), ('m', [], '4H', 7.94, 7.76), ('d', ['8.9Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.58, 7.49), ('d', ['8.6Hz'], '1H', 7.45, 7.45), ('m', [], '5H', 7.41, 7.29), ('m', [], '1H', 7.28, 7.19), ('m', [], '3H', 7.1, 6.87), ('s', [], '3H', 4.04, 4.04), ('s', [], '3H', 3.5, 3.5)] | 24 | 18 | 24 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)c(OC)cc4c3cccc4)c1)c1c(cc2)cccc1 | 45 | 45 | [0.1502309 0.48671876 0.27505511 0.56328128] | [0.2874823 0.48281251 0.84836274 0.57968752] | 13C NMR | 150 MHz | CDCl3 | 166.5, 152.1, 148.0, 133.2, 132.7, 131.3, 131.1, 130.0, 129.8, 128.9, 128.5, 127.5, 126.4, 126.2, 126.0, 125.5, 124.5, 124.3, 123.3, 123.0, 120.2, 111.1, 110.2, 107.1, 60.9, 55.6 | null | [(166.5, None, None), (152.1, None, None), (148.0, None, None), (133.2, None, None), (132.7, None, None), (131.3, None, None), (131.1, None, None), (130.0, None, None), (129.8, None, None), (128.9, None, None), (128.5, None, None), (127.5, None, None), (126.4, None, None), (126.2, None, None), (126.0, None, None), (125... | 31 | 29 | 26 |
10.1039_d1sc05161j | O(C)C1C(C2C3C(=CC=C4C=3C=CC=C4)N(NC(C3C=CC(Br)=CC=3)=O)C=2)=C2C(C=CC=C2)=CC=1 | 47 | 47 | [0.15078323 0.51406251 0.28389222 0.64140628] | [0.14360308 0.50859378 0.84836274 0.85546882] | 1H NMR | 400 MHz | CDCl3 | 8.42 (s, 1H), 7.98 (d, J = 9.1 Hz, 1H), 7.91 (d, J = 8.0 Hz, 1H), 7.86 (d, J = 8.1 Hz, 1H), 7.69 (d, J = 8.9 Hz, 1H), 7.64 (d, J = 8.5 Hz, 1H), 7.44-7.28 (m, 5H), 7.23-7.01 (m, 7H), 3.49 (s, 3H) | null | [('s', [], '1H', 8.42, 8.42), ('d', ['9.1Hz'], '1H', 7.98, 7.98), ('d', ['8.0Hz'], '1H', 7.91, 7.91), ('d', ['8.1Hz'], '1H', 7.86, 7.86), ('d', ['8.9Hz'], '1H', 7.69, 7.69), ('d', ['8.5Hz'], '1H', 7.64, 7.64), ('m', [], '5H', 7.44, 7.28), ('m', [], '7H', 7.23, 7.01), ('s', [], '3H', 3.49, 3.49)] | 21 | 17 | 21 |
10.1039_d1sc05161j | O(C)C1C(C2C3C(=CC=C4C=3C=CC=C4)N(NC(C3C=CC(Br)=CC=3)=O)C=2)=C2C(C=CC=C2)=CC=1 | 47 | 47 | [0.15078323 0.51406251 0.28389222 0.64140628] | [0.14360308 0.50859378 0.84836274 0.85546882] | 13C NMR | 150 MHz | CDCl3 | 165.6, 154.9, 134.8, 133.1, 131.8, 130.0, 129.7, 129.3, 129.0, 128.9, 128.8, 128.6, 127.7, 127.3, 126.8, 126.6, 126.3, 125.7, 124.5, 123.8, 123.7, 122.9, 119.7, 117.9, 112.9, 111.2, 110.6, 55.9 | null | [(165.6, None, None), (154.9, None, None), (134.8, None, None), (133.1, None, None), (131.8, None, None), (130.0, None, None), (129.7, None, None), (129.3, None, None), (129.0, None, None), (128.9, None, None), (128.8, None, None), (128.6, None, None), (127.7, None, None), (127.3, None, None), (126.8, None, None), (126... | 30 | 28 | 28 |
10.1039_d1sc05161j | O(c1ccc(C(=O)Nn2cc(-c3c(OC)ccc4ccccc34)c3c2ccc2ccccc32)cc1)C | 49 | 49 | [0.15078323 0.51484379 0.29742406 0.64140628] | [0.31454596 0.51015626 0.84946742 0.65703128] | 13C NMR | 150 MHz | CDCl3 | 166.2, 162.7, 155.1, 134.9, 133.4, 130.0, 129.5, 129.2, 129.1, 129.0, 128.7, 127.6, 126.8, 126.7, 125.9, 125.8, 124.3, 123.7, 123.3, 123.0, 122.8, 119.8, 118.3, 113.7, 113.1, 111.1, 110.8, 56.0, 55.1 | null | [(166.2, None, None), (162.7, None, None), (155.1, None, None), (134.9, None, None), (133.4, None, None), (130.0, None, None), (129.5, None, None), (129.2, None, None), (129.1, None, None), (129.0, None, None), (128.7, None, None), (127.6, None, None), (126.8, None, None), (126.7, None, None), (125.9, None, None), (125... | 31 | 29 | 29 |
10.1039_d1sc05161j | O(C)C1C(C2C3C(=CC=C4C=3C=CC=C4)N(NC(C3C=C(C)C=CC=3)=O)C=2)=C2C(C=CC=C2)=CC=1 | 51 | 51 | [0.15050707 0.51406251 0.27505511 0.64375004] | [0.14415539 0.50859378 0.84891508 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 8.69 (s, 1H), 7.98 (d, J = 9.0 Hz, 1H), 7.86 (t, J = 7.1 Hz, 2H), 7.77-7.59 (m, 3H), 7.48-7.27 (m, 6H), 7.26-7.17 (m, 2H), 7.13-7.02 (m, 3H), 3.61 (s, 3H), 2.31 (s, 3H) | null | [('s', [], '1H', 8.69, 8.69), ('d', ['9.0Hz'], '1H', 7.98, 7.98), ('t', ['7.1Hz'], '2H', 7.86, 7.86), ('m', [], '3H', 7.77, 7.59), ('m', [], '6H', 7.48, 7.27), ('m', [], '2H', 7.26, 7.17), ('m', [], '3H', 7.13, 7.02), ('s', [], '3H', 3.61, 3.61), ('s', [], '3H', 2.31, 2.31)] | 24 | 20 | 24 |
10.1039_d1sc05161j | O(C)C1C(C2C3C(=CC=C4C=3C=CC=C4)N(NC(C3C=C(C)C=CC=3)=O)C=2)=C2C(C=CC=C2)=CC=1 | 51 | 51 | [0.15050707 0.51406251 0.27505511 0.64375004] | [0.14415539 0.50859378 0.84891508 0.83046876] | 13C NMR | 150 MHz | CDCl3 | 166.6, 155.3, 134.9, 133.3, 131.1, 130.0, 129.5, 129.1, 129.0, 128.6, 128.5, 128.3, 127.6, 126.7, 126.6, 125.9, 125.8, 124.3, 124.0, 123.7, 123.3, 122.9, 120.1, 118.6, 113.5, 111.4, 110.4, 56.4, 21.2 | null | [(166.6, None, None), (155.3, None, None), (134.9, None, None), (133.3, None, None), (131.1, None, None), (130.0, None, None), (129.5, None, None), (129.1, None, None), (129.0, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (127.6, None, None), (126.7, None, None), (126.6, None, None), (125... | 31 | 31 | 29 |
10.1039_d1sc05161j | O(C)C1C(C2C3C(=CC=C4C=3C=CC=C4)N(NC(C3C(C)=CC=CC=3)=O)C=2)=C2C(C=CC=C2)=CC=1 | 53 | 53 | [0.15105939 0.51367191 0.27505511 0.6277344 ] | [0.28969158 0.51015626 0.84836274 0.63515626] | 1H NMR | 400 MHz | CDCl3 | 8.41 (d, J = 34.8 Hz, 1H), 7.99 (d, J = 9.0 Hz, 1H), 7.86 (dd, J = 13.6, 8.2 Hz, 2H), 7.74 (d, J = 8.7 Hz, 1H), 7.67 (d, J = 8.7 Hz, 1H), 7.53-7.45 (m, 1H), 7.43-7.25 (m, 7H), 7.25-6.59 (m, 4H), 3.69 (s, 3H), 2.54 (s, 3H) | null | [('d', ['34.8Hz'], '1H', 8.41, 8.41), ('d', ['9.0Hz'], '1H', 7.99, 7.99), ('dd', ['13.6Hz', '8.2Hz'], '2H', 7.86, 7.86), ('d', ['8.7Hz'], '1H', 7.74, 7.74), ('d', ['8.7Hz'], '1H', 7.67, 7.67), ('m', [], '1H', 7.53, 7.45), ('m', [], '7H', 7.43, 7.25), ('m', [], '4H', 7.25, 6.59), ('s', [], '3H', 3.69, 3.69), ('s', [], '... | 24 | 20 | 24 |
10.1039_d1sc05161j | O(C)C1C(C2C3C(=CC=C4C=3C=CC=C4)N(NC(C3C(C)=CC=CC=3)=O)C=2)=C2C(C=CC=C2)=CC=1 | 53 | 53 | [0.15105939 0.51367191 0.27505511 0.6277344 ] | [0.28969158 0.51015626 0.84836274 0.63515626] | 13C NMR | 150 MHz | CDCl3 | 168.5, 155.3, 137.4, 134.9, 133.2, 132.3, 131.5, 131.1, 130.0, 129.5, 129.1, 129.1, 129.0, 128.4, 127.6, 127.1, 126.6, 126.4, 125.9, 125.8, 124.4, 123.7, 123.3, 122.9, 120.3, 118.6, 113.7, 111.5, 110.1, 56.5, 20.0 | null | [(168.5, None, None), (155.3, None, None), (137.4, None, None), (134.9, None, None), (133.2, None, None), (132.3, None, None), (131.5, None, None), (131.1, None, None), (130.0, None, None), (129.5, None, None), (129.1, None, None), (129.1, None, None), (129.0, None, None), (128.4, None, None), (127.6, None, None), (127... | 31 | 31 | 31 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2ccccc2cc3)c(C)cc(OC)c1 | 55 | 55 | [0.15050707 0.51484379 0.27477897 0.6039063 ] | [0.2902439 0.51015626 0.84725811 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.19 (s, 1H), 7.91 (d, J = 7.9 Hz, 1H), 7.64 (dd, J = 8.3, 4.7 Hz, 2H), 7.40 (t, J = 7.2 Hz, 1H), 7.35 (t, J = 6.9 Hz, 2H), 7.30-7.22 (m, 3H), 7.03 (t, J = 7.8 Hz, 2H), 6.89 (s, 1H), 6.54 (d, J = 1.9 Hz, 1H), 6.42 (d, J = 2.2 Hz, 1H), 3.88 (s, 3H), 3.38 (s, 3H), 2.09 (s, 3H) | null | [('s', [], '1H', 8.19, 8.19), ('d', ['7.9Hz'], '1H', 7.91, 7.91), ('dd', ['8.3Hz', '4.7Hz'], '2H', 7.64, 7.64), ('t', ['7.2Hz'], '1H', 7.4, 7.4), ('t', ['6.9Hz'], '2H', 7.35, 7.35), ('m', [], '3H', 7.3, 7.22), ('t', ['7.8Hz'], '2H', 7.03, 7.03), ('s', [], '1H', 6.89, 6.89), ('d', ['1.9Hz'], '1H', 6.54, 6.54), ('d', ['2... | 24 | 16 | 24 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2ccccc2cc3)c(C)cc(OC)c1 | 55 | 55 | [0.15050707 0.51484379 0.27477897 0.6039063 ] | [0.2902439 0.51015626 0.84725811 0.60703127] | 13C NMR | 150 MHz | CDCl3 | 166.3, 160.0, 159.0, 141.2, 133.2, 132.3, 130.7, 130.0, 129.2, 128.8, 128.6, 127.1, 126.2, 125.8, 124.1, 123.5, 122.5, 119.2, 116.4, 112.3, 110.7, 106.4, 96.1, 55.3, 55.2, 20.9 | null | [(166.3, None, None), (160.0, None, None), (159.0, None, None), (141.2, None, None), (133.2, None, None), (132.3, None, None), (130.7, None, None), (130.0, None, None), (129.2, None, None), (128.8, None, None), (128.6, None, None), (127.1, None, None), (126.2, None, None), (125.8, None, None), (124.1, None, None), (123... | 28 | 26 | 26 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2cccc(C)c2cc3)c(C)ccc1 | 57 | 57 | [0.15050707 0.51484379 0.29466246 0.58750002] | [0.30957508 0.51015626 0.84836274 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.27 (s, 1H), 7.87 (d, J = 9.1 Hz, 1H), 7.52-7.31 (m, 6H), 7.28-7.13 (m, 4H), 7.01 (d, J = 7.6 Hz, 1H), 6.96 (s, 1H), 6.85 (d, J = 8.2 Hz, 1H), 3.47 (s, 3H), 2.74 (s, 3H), 2.13 (s, 3H) | null | [('s', [], '1H', 8.27, 8.27), ('d', ['9.1Hz'], '1H', 7.87, 7.87), ('m', [], '6H', 7.52, 7.31), ('m', [], '4H', 7.28, 7.13), ('d', ['7.6Hz'], '1H', 7.01, 7.01), ('s', [], '1H', 6.96, 6.96), ('d', ['8.2Hz'], '1H', 6.85, 6.85), ('s', [], '3H', 3.47, 3.47), ('s', [], '3H', 2.74, 2.74), ('s', [], '3H', 2.13, 2.13)] | 24 | 16 | 24 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2ccc(C)cc2cc3)c(C)ccc1 | 59 | 59 | [0.15050707 0.51484379 0.30570885 0.58750002] | [0.32172612 0.51015626 0.84946742 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.18 (s, 1H), 7.69 (s, 1H), 7.59 (d, J = 8.9 Hz, 1H), 7.47 (d, J = 8.4 Hz, 1H), 7.41-7.23 (m, 5H), 7.17 (d, J = 8.3 Hz, 1H), 7.06 (t, J = 7.8 Hz, 2H), 7.00 (d, J = 7.6 Hz, 1H), 6.90 (s, 1H), 6.83 (d, J = 8.2 Hz, 1H), 3.43 (s, 3H), 2.51 (s, 3H), 2.11 (s, 3H) | null | [('s', [], '1H', 8.18, 8.18), ('s', [], '1H', 7.69, 7.69), ('d', ['8.9Hz'], '1H', 7.59, 7.59), ('d', ['8.4Hz'], '1H', 7.47, 7.47), ('m', [], '5H', 7.41, 7.23), ('d', ['8.3Hz'], '1H', 7.17, 7.17), ('t', ['7.8Hz'], '2H', 7.06, 7.06), ('d', ['7.6Hz'], '1H', 7.0, 7.0), ('s', [], '1H', 6.9, 6.9), ('d', ['8.2Hz'], '1H', 6.83... | 24 | 16 | 24 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2ccc(C)cc2cc3)c(C)ccc1 | 59 | 59 | [0.15050707 0.51484379 0.30570885 0.58750002] | [0.32172612 0.51015626 0.84946742 0.60703127] | 13C NMR | 150 MHz | CDCl3 | 166.3, 158.1, 140.6, 132.8, 132.7, 132.3, 130.8, 130.2, 128.5, 128.4, 128.2, 128.1, 127.2, 127.0, 125.3, 124.1, 123.7, 122.6, 122.3, 119.0, 112.2, 110.7, 108.0, 55.2, 21.5, 20.5 | null | [(166.3, None, None), (158.1, None, None), (140.6, None, None), (132.8, None, None), (132.7, None, None), (132.3, None, None), (130.8, None, None), (130.2, None, None), (128.5, None, None), (128.4, None, None), (128.2, None, None), (128.1, None, None), (127.2, None, None), (127.0, None, None), (125.3, None, None), (124... | 28 | 26 | 26 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2ccc(Cc4ccccc4)cc2cc3)c(C)ccc1 | 61 | 61 | [0.15105939 0.51406251 0.30349957 0.58750002] | [0.14636467 0.51015626 0.85112439 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 8.14 (s, 1H), 7.75 (s, 1H), 7.63 (d, J = 8.9 Hz, 1H), 7.48 (d, J = 8.5 Hz, 1H), 7.34-7.16 (m, 11H), 7.01-6.89 (m, 4H), 6.79 (d, J = 8.3 Hz, 1H), 4.13 (s, 2H), 3.38 (s, 3H), 2.10 (s, 3H) | null | [('s', [], '1H', 8.14, 8.14), ('s', [], '1H', 7.75, 7.75), ('d', ['8.9Hz'], '1H', 7.63, 7.63), ('d', ['8.5Hz'], '1H', 7.48, 7.48), ('m', [], '11H', 7.34, 7.16), ('m', [], '4H', 7.01, 6.89), ('d', ['8.3Hz'], '1H', 6.79, 6.79), ('s', [], '2H', 4.13, 4.13), ('s', [], '3H', 3.38, 3.38), ('s', [], '3H', 2.1, 2.1)] | 28 | 19 | 28 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2ccc(Cc4ccccc4)cc2cc3)c(C)ccc1 | 61 | 61 | [0.15105939 0.51406251 0.30349957 0.58750002] | [0.14636467 0.51015626 0.85112439 0.83046876] | 13C NMR | 150 MHz | CDCl3 | 166.3, 158.0, 141.4, 140.7, 136.1, 133.0, 132.3, 130.6, 130.2, 129.0, 128.5, 128.5, 128.1, 127.7, 127.5, 127.1, 126.0, 125.3, 124.1, 123.9, 122.7, 122.5, 118.9, 112.3, 110.8, 107.9, 55.1, 42.1, 20.5 | null | [(166.3, None, None), (158.0, None, None), (141.4, None, None), (140.7, None, None), (136.1, None, None), (133.0, None, None), (132.3, None, None), (130.6, None, None), (130.2, None, None), (129.0, None, None), (128.5, None, None), (128.5, None, None), (128.1, None, None), (127.7, None, None), (127.5, None, None), (127... | 34 | 30 | 29 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2ccc3cc(OC)ccc3c2c(-c2c(OC)cccc2C)c1 | 63 | 63 | [0.15050707 0.51445315 0.31399364 0.58710942] | [0.33111554 0.51015626 0.84836274 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.15 (s, 1H), 7.59 (d, J = 8.9 Hz, 1H), 7.50 (d, J = 9.1 Hz, 1H), 7.41 (t, J = 7.4 Hz, 1H), 7.37-7.25 (m, 5H), 7.11 (dd, J = 8.1, 7.6 Hz, 2H), 7.06-6.98 (m, 2H), 6.91 (s, 1H), 6.84 (d, J = 8.2 Hz, 1H), 3.92 (s, 3H), 3.44 (s, 3H) , 2.12 (s, 3H) | null | [('s', [], '1H', 8.15, 8.15), ('d', ['8.9Hz'], '1H', 7.59, 7.59), ('d', ['9.1Hz'], '1H', 7.5, 7.5), ('t', ['7.4Hz'], '1H', 7.41, 7.41), ('m', [], '5H', 7.37, 7.25), ('dd', ['8.1Hz', '7.6Hz'], '2H', 7.11, 7.11), ('m', [], '2H', 7.06, 6.98), ('s', [], '1H', 6.91, 6.91), ('d', ['8.2Hz'], '1H', 6.84, 6.84), ('s', [], '3H',... | 24 | 16 | 24 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2ccc3cc(OC)ccc3c2c(-c2c(OC)cccc2C)c1 | 63 | 63 | [0.15050707 0.51445315 0.31399364 0.58710942] | [0.33111554 0.51015626 0.84836274 0.60703127] | 13C NMR | 150 MHz | CDCl3 | 166.3, 158.1, 155.8, 140.6, 132.4, 132.2, 131.2, 130.8, 128.6, 128.5, 127.2, 125.6, 124.0, 123.9, 123.2, 122.6, 119.3, 117.7, 111.9, 111.2, 111.2, 108.0, 55.3, 55.2, 20.5 | null | [(166.3, None, None), (158.1, None, None), (155.8, None, None), (140.6, None, None), (132.4, None, None), (132.2, None, None), (131.2, None, None), (130.8, None, None), (128.6, None, None), (128.5, None, None), (127.2, None, None), (125.6, None, None), (124.0, None, None), (123.9, None, None), (123.2, None, None), (122... | 28 | 26 | 25 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2cc(-c4ccccc4)ccc2cc3)c(C)ccc1 | 65 | 65 | [0.15078323 0.51484379 0.27919751 0.58750002] | [0.29576709 0.51015626 0.84836274 0.58046876] | 1H NMR | 400 MHz | CDCl3 | 8.25 (s, 1H), 7.99 (d, J = 8.5 Hz, 1H), 7.91 (s, 1H), 7.74 (dd, J = 8.4, 1.5 Hz, 1H), 7.70 (d, J = 8.8 Hz, 1H), 7.46 (d, J = 7.3 Hz, 2H), 7.44-7.37 (m, 3H), 7.36-7.28 (m, 5H), 7.07-6.98 (m, 4H), 6.87 (d, J = 8.2 Hz, 1H), 3.44 (s, 3H), 2.16 (s, 3H) | null | [('s', [], '1H', 8.25, 8.25), ('d', ['8.5Hz'], '1H', 7.99, 7.99), ('s', [], '1H', 7.91, 7.91), ('dd', ['8.4Hz', '1.5Hz'], '1H', 7.74, 7.74), ('d', ['8.8Hz'], '1H', 7.7, 7.7), ('d', ['7.3Hz'], '2H', 7.46, 7.46), ('m', [], '3H', 7.44, 7.37), ('m', [], '5H', 7.36, 7.28), ('m', [], '4H', 7.07, 6.98), ('d', ['8.2Hz'], '1H',... | 26 | 18 | 26 |
10.1039_d1sc05161j | COc1c(-c2cn(NC(=O)c3ccccc3)c3c2c2cc(-c4ccccc4)ccc2cc3)c(C)ccc1 | 65 | 65 | [0.15078323 0.51484379 0.27919751 0.58750002] | [0.29576709 0.51015626 0.84836274 0.58046876] | 13C NMR | 150 MHz | CDCl3 | 166.3, 158.1, 140.9, 140.6, 137.9, 133.5, 132.4, 130.6, 129.3, 129.3, 129.2, 128.7, 128.7, 128.5, 127.1, 127.1, 126.8, 125.5, 123.9, 123.8, 122.7, 122.5, 120.4, 119.1, 112.5, 110.9, 108.0, 55.3, 20.5 | null | [(166.3, None, None), (158.1, None, None), (140.9, None, None), (140.6, None, None), (137.9, None, None), (133.5, None, None), (132.4, None, None), (130.6, None, None), (129.3, None, None), (129.3, None, None), (129.2, None, None), (128.7, None, None), (128.7, None, None), (128.5, None, None), (127.1, None, None), (127... | 33 | 29 | 29 |
10.1039_d1sc05161j | O(C(=O)Nn1cc(-c2c(OC)cccc2C)c2c3ccc(Br)cc3ccc12)C | 67 | 67 | [0.15078323 0.51445315 0.31647907 0.59726565] | [0.33249634 0.5105469 0.84836274 0.60742191] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 1.9 Hz, 1H), 7.62 (s, 1H), 7.52 (dd, J = 20.9, 8.8 Hz, 2H), 7.37 (dd, J = 18.2, 8.5 Hz, 2H), 7.32 (dd, J = 8.9, 2.0 Hz, 1H), 7.00 (d, J = 8.1 Hz, 2H), 6.90 (d, J = 8.3 Hz, 1H), 3.81 (s, 3H), 3.63 (s, 3H), 2.10 (s, 3H) | null | [('d', ['1.9Hz'], '1H', 8.01, 8.01), ('s', [], '1H', 7.62, 7.62), ('dd', ['20.9Hz', '8.8Hz'], '2H', 7.52, 7.52), ('dd', ['18.2Hz', '8.5Hz'], '2H', 7.37, 7.37), ('dd', ['8.9Hz', '2.0Hz'], '1H', 7.32, 7.32), ('d', ['8.1Hz'], '2H', 7.0, 7.0), ('d', ['8.3Hz'], '1H', 6.9, 6.9), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3... | 19 | 13 | 19 |
10.1039_d1sc05161j | O(C(=O)Nn1cc(-c2c(OC)cccc2C)c2c3ccc(Br)cc3ccc12)C | 67 | 67 | [0.15078323 0.51445315 0.31647907 0.59726565] | [0.33249634 0.5105469 0.84836274 0.60742191] | 13C NMR | 150 MHz | CDCl3 | 158.3, 156.0, 140.0, 133.4, 131.3, 130.4, 129.0, 128.6, 127.5, 125.7, 124.2, 123.6, 123.1, 122.5, 119.3, 116.8, 112.8, 111.1, 108.4, 55.8, 53.5, 20.4 | null | [(158.3, None, None), (156.0, None, None), (140.0, None, None), (133.4, None, None), (131.3, None, None), (130.4, None, None), (129.0, None, None), (128.6, None, None), (127.5, None, None), (125.7, None, None), (124.2, None, None), (123.6, None, None), (123.1, None, None), (122.5, None, None), (119.3, None, None), (116... | 22 | 22 | 22 |
10.1039_d1sc05161j | O(CC)C(NN1C2C=CC3C(C=2C(C2C(OC)=CC=CC=2C)=C1)=CC=CC=3)=O | 69 | 69 | [0.15050707 0.51484379 0.28361607 0.59765629] | [0.29825254 0.5105469 0.84836274 0.60742191] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 7.9 Hz, 1H), 7.65 (d, J = 8.9 Hz, 1H), 7.55-7.50 (m, 2H), 7.48 (d, J = 8.8 Hz, 1H), 7.38-7.29 (m, 2H), 7.26-7.21 (m, 1H), 6.99 (d, J = 8.4 Hz, 2H), 6.89 (d, J = 8.2 Hz, 1H), 4.24 (s, 2H), 3.62 (s, 3H), 2.10 (s, 3H), 1.26 (s, 3H) | null | [('d', ['7.9Hz'], '1H', 7.86, 7.86), ('d', ['8.9Hz'], '1H', 7.65, 7.65), ('m', [], '2H', 7.55, 7.5), ('d', ['8.8Hz'], '1H', 7.48, 7.48), ('m', [], '2H', 7.38, 7.29), ('m', [], '1H', 7.26, 7.21), ('d', ['8.4Hz'], '2H', 6.99, 6.99), ('d', ['8.2Hz'], '1H', 6.89, 6.89), ('s', [], '2H', 4.24, 4.24), ('s', [], '3H', 3.62, 3.... | 22 | 15 | 22 |
10.1039_d1sc05161j | O(CC)C(NN1C2C=CC3C(C=2C(C2C(OC)=CC=CC=2C)=C1)=CC=CC=3)=O | 69 | 69 | [0.15050707 0.51484379 0.28361607 0.59765629] | [0.29825254 0.5105469 0.84836274 0.60742191] | 13C NMR | 150 MHz | CDCl3 | 158.4, 140.2, 133.4, 129.9, 129.1, 128.5, 128.4, 125.9, 125.2, 124.2, 124.2, 123.2, 122.5, 119.4, 112.8, 110.0, 108.5, 62.6, 55.8, 20.4, 14.3 | null | [(158.4, None, None), (140.2, None, None), (133.4, None, None), (129.9, None, None), (129.1, None, None), (128.5, None, None), (128.4, None, None), (125.9, None, None), (125.2, None, None), (124.2, None, None), (124.2, None, None), (123.2, None, None), (122.5, None, None), (119.4, None, None), (112.8, None, None), (110... | 23 | 23 | 21 |
10.1039_d1sc05161j | O(C(C)C)C(NN1C2C(=C3C(=CC=2)C=CC=C3)C(C2C(OC)=CC=CC=2C)=C1)=O | 71 | 71 | [0.15050707 0.51484379 0.29079621 0.59765629] | [0.30681348 0.51093754 0.84836274 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 7.87 (d, J = 8.0 Hz, 1H), 7.66 (d, J = 8.9 Hz, 1H), 7.53 (d, J = 8.3 Hz, 1H), 7.49 (d, J = 8.8 Hz, 1H), 7.44 (s, 1H), 7.40-7.30 (m, 2H), 7.27-7.21 (m, 1H), 7.04-6.98 (m, 2H), 6.90 (d, J = 8.2 Hz, 1H), 5.04 (s, 1H), 3.64 (s, 3H), 2.11 (s, 3H), 1.26 (s, 6H) | null | [('d', ['8.0Hz'], '1H', 7.87, 7.87), ('d', ['8.9Hz'], '1H', 7.66, 7.66), ('d', ['8.3Hz'], '1H', 7.53, 7.53), ('d', ['8.8Hz'], '1H', 7.49, 7.49), ('s', [], '1H', 7.44, 7.44), ('m', [], '2H', 7.4, 7.3), ('m', [], '1H', 7.27, 7.21), ('m', [], '2H', 7.04, 6.98), ('d', ['8.2Hz'], '1H', 6.9, 6.9), ('s', [], '1H', 5.04, 5.04)... | 24 | 15 | 24 |
10.1039_d1sc05161j | O(C(C)C)C(NN1C2C(=C3C(=CC=2)C=CC=C3)C(C2C(OC)=CC=CC=2C)=C1)=O | 71 | 71 | [0.15050707 0.51484379 0.29079621 0.59765629] | [0.30681348 0.51093754 0.84836274 0.60781255] | 13C NMR | 150 MHz | CDCl3 | 158.4, 140.2, 133.4, 129.9, 129.1, 128.5, 128.4, 125.9, 125.3, 124.3, 124.1, 123.2, 122.5, 122.4, 119.3, 112.7, 110.0, 108.5, 70.6, 55.8, 21.8, 20.4 | null | [(158.4, None, None), (140.2, None, None), (133.4, None, None), (129.9, None, None), (129.1, None, None), (128.5, None, None), (128.4, None, None), (125.9, None, None), (125.3, None, None), (124.3, None, None), (124.1, None, None), (123.2, None, None), (122.5, None, None), (122.4, None, None), (119.3, None, None), (112... | 24 | 23 | 22 |
10.1039_d1sc05161j | O(C(=O)Nn1cc(-c2c(OC)cccc2C)c2c1ccc1ccccc21)Cc1ccccc1 | 73 | 73 | [0.15078323 0.51445315 0.2861015 0.59804689] | [0.30101414 0.51015626 0.84781045 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 7.87 (d, J = 7.9 Hz, 1H), 7.64 (d, J = 8.9 Hz, 1H), 7.59 (s, 1H), 7.53 (d, J = 8.2 Hz, 1H), 7.45 (d, J = 8.8 Hz, 2H), 7.40-7.08 (m, 7H), 7.04-6.93 (m, 2H), 6.90 (d, J = 8.2 Hz, 1H), 5.24 (s, 2H), 3.61 (s, 3H), 2.08 (s, 3H) | null | [('d', ['7.9Hz'], '1H', 7.87, 7.87), ('d', ['8.9Hz'], '1H', 7.64, 7.64), ('s', [], '1H', 7.59, 7.59), ('d', ['8.2Hz'], '1H', 7.53, 7.53), ('d', ['8.8Hz'], '2H', 7.45, 7.45), ('m', [], '7H', 7.4, 7.08), ('m', [], '2H', 7.04, 6.93), ('d', ['8.2Hz'], '1H', 6.9, 6.9), ('s', [], '2H', 5.24, 5.24), ('s', [], '3H', 3.61, 3.61... | 24 | 17 | 24 |
10.1039_d1sc05161j | O(C(=O)Nn1cc(-c2c(OC)cccc2C)c2c1ccc1ccccc21)Cc1ccccc1 | 73 | 73 | [0.15078323 0.51445315 0.2861015 0.59804689] | [0.30101414 0.51015626 0.84781045 0.60703127] | 13C NMR | 150 MHz | CDCl3 | 158.4, 140.2, 135.2, 133.3, 129.9, 129.1, 128.5, 128.5, 128.4, 125.9, 125.1, 124.2, 124.2, 123.3, 122.4, 119.4, 112.9, 110.0, 108.4, 68.1, 55.8, 20.4 | null | [(158.4, None, None), (140.2, None, None), (135.2, None, None), (133.3, None, None), (129.9, None, None), (129.1, None, None), (128.5, None, None), (128.5, None, None), (128.4, None, None), (125.9, None, None), (125.1, None, None), (124.2, None, None), (124.2, None, None), (123.3, None, None), (122.4, None, None), (119... | 28 | 26 | 22 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1/C=C/N(C)C(=O)OCc1ccco1)C | 74 | 74 | [0.14995474 0.60781255 0.27643591 0.68906256] | [0.29245318 0.60312502 0.84725811 0.70000003] | 1H NMR | 400 MHz | CDCl3 | 8.12 (t, J = 9.5 Hz, 1H), 7.94-7.69 (m, 3H), 7.49-7.39 (m, 2H), 7.38-7.32 (m, 1H), 7.28 (d, J = 9.0 Hz, 1H), 6.46 (d, J = 12.4 Hz, 1H), 6.37 (d, J = 14.2 Hz, 1H), 6.18 (t, J = 15.1 Hz, 1H), 5.20 (s, 2H), 3.95 (d, J = 17.2 Hz, 3H), 3.35 (d, J = 20.6 Hz, 3H) | null | [('t', ['9.5Hz'], '1H', 8.12, 8.12), ('m', [], '3H', 7.94, 7.69), ('m', [], '2H', 7.49, 7.39), ('m', [], '1H', 7.38, 7.32), ('d', ['9.0Hz'], '1H', 7.28, 7.28), ('d', ['12.4Hz'], '1H', 6.46, 6.46), ('d', ['14.2Hz'], '1H', 6.37, 6.37), ('t', ['15.1Hz'], '1H', 6.18, 6.18), ('s', [], '2H', 5.2, 5.2), ('d', ['17.2Hz'], '3H'... | 19 | 14 | 19 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cccc4)c1I)c1c(cc2)cccc1 | 77 | 77 | [0.15078323 0.09687501 0.27505511 0.17089846] | [0.29052007 0.09379883 0.84946742 0.19062501] | 1H NMR | 400 MHz | DMSO-d6 | 12.16 (d, J = 22.7 Hz, 1H), 8.22-8.13 (m, 3H), 8.04-7.98 (m, 1H), 7.91 (d, J = 7.9 Hz, 1H), 7.75-7.62 (m, 6H), 7.40-7.22 (m, 4H), 7.19-7.04 (m, 2H), 3.79 (d, J = 20.9 Hz, 3H) | null | [('d', ['22.7Hz'], '1H', 12.16, 12.16), ('m', [], '3H', 8.22, 8.13), ('m', [], '1H', 8.04, 7.98), ('d', ['7.9Hz'], '1H', 7.91, 7.91), ('m', [], '6H', 7.75, 7.62), ('m', [], '4H', 7.4, 7.22), ('m', [], '2H', 7.19, 7.04), ('d', ['20.9Hz'], '3H', 3.79, 3.79)] | 21 | 17 | 21 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cccc4)c1Br)c1c(cc2)cccc1 | 78 | 78 | [0.15050707 0.51484379 0.27505511 0.58750002] | [0.28996775 0.51093754 0.84781045 0.60156254] | 1H NMR | 400 MHz | CDCl3 | 9.43 (s, 1H), 8.11 (d, J = 9.1 Hz, 1H), 8.03-7.90 (m, 3H), 7.83 (dd, J = 8.4, 3.8 Hz, 2H), 7.62-7.42 (m, 6H), 7.41-7.34 (m, 2H), 7.31-7.23 (m, 2H), 7.18-7.10 (m, 1H), 3.78 (s, 3H) | null | [('s', [], '1H', 9.43, 9.43), ('d', ['9.1Hz'], '1H', 8.11, 8.11), ('m', [], '3H', 8.03, 7.9), ('dd', ['8.4Hz', '3.8Hz'], '2H', 7.83, 7.83), ('m', [], '6H', 7.62, 7.42), ('m', [], '2H', 7.41, 7.34), ('m', [], '2H', 7.31, 7.23), ('m', [], '1H', 7.18, 7.1), ('s', [], '3H', 3.78, 3.78)] | 21 | 17 | 21 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1c2c(c(-c3c(OC)ccc4c3cccc4)c1Br)c1c(cc2)cccc1 | 78 | 78 | [0.15050707 0.51484379 0.27505511 0.58750002] | [0.28996775 0.51093754 0.84781045 0.60156254] | 13C NMR | 150 MHz | CDCl3 | 167.3, 136.5, 136.0, 133.1, 131.6, 130.8, 130.8, 129.2, 129.1, 129.0, 128.9, 128.1, 127.7, 127.6, 127.4, 125.0, 124.3, 124.0, 122.9, 118.4, 117.6, 115.2, 113.3, 110.6, 56.5 | null | [(167.3, None, None), (136.5, None, None), (136.0, None, None), (133.1, None, None), (131.6, None, None), (130.8, None, None), (130.8, None, None), (129.2, None, None), (129.1, None, None), (129.0, None, None), (128.9, None, None), (128.1, None, None), (127.7, None, None), (127.6, None, None), (127.4, None, None), (125... | 30 | 28 | 25 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1cc(-c2c(O)ccc3ccccc23)c2c3ccccc3ccc12 | 81 | 81 | [0.15105939 0.09707032 0.26925577 0.17089846] | [0.28499687 0.09384766 0.84725811 0.16357422] | 1H NMR | 400 MHz | CDCl3 | 9.23 (s, 1H), 7.83 (dd, J = 11.8, 8.6 Hz, 2H), 7.77 (d, J = 8.0 Hz, 1H), 7.72 (d, J = 5.3 Hz, 2H), 7.57 (d, J = 8.8 Hz, 1H), 7.50-7.31 (m, 4H), 7.29-7.21 (m, 5H), 7.10 (t, J = 7.6 Hz, 1H), 7.07-6.96 (m, 2H), 5.98 (s, 1H) | null | [('s', [], '1H', 9.23, 9.23), ('dd', ['11.8Hz', '8.6Hz'], '2H', 7.83, 7.83), ('d', ['8.0Hz'], '1H', 7.77, 7.77), ('d', ['5.3Hz'], '2H', 7.72, 7.72), ('d', ['8.8Hz'], '1H', 7.57, 7.57), ('m', [], '4H', 7.5, 7.31), ('m', [], '5H', 7.29, 7.21), ('t', ['7.6Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 7.07, 6.96), ('s', [], '1H',... | 20 | 18 | 20 |
10.1039_d1sc05161j | O=C(c1ccccc1)Nn1cc(-c2c(O)ccc3ccccc23)c2c3ccccc3ccc12 | 81 | 81 | [0.15105939 0.09707032 0.26925577 0.17089846] | [0.28499687 0.09384766 0.84725811 0.16357422] | 13C NMR | 150 MHz | CDCl3 | 166.9, 152.0, 134.4, 134.0, 132.9, 130.8, 130.0, 129.9, 128.9, 128.5, 128.0, 127.3, 127.3, 126.7, 126.5, 125.3, 125.0, 123.8, 123.3, 122.7, 119.9, 117.3, 114.0, 110.0, 108.5 | null | [(166.9, None, None), (152.0, None, None), (134.4, None, None), (134.0, None, None), (132.9, None, None), (130.8, None, None), (130.0, None, None), (129.9, None, None), (128.9, None, None), (128.5, None, None), (128.0, None, None), (127.3, None, None), (127.3, None, None), (126.7, None, None), (126.5, None, None), (125... | 29 | 27 | 25 |
10.1039_d1sc05161j | O(C)C1C(C2C3C(=CC=C4C=3C=CC=C4)N(NC(NC3C=CC(C)=CC=3)=O)C=2)=C2C(C=CC=C2)=CC=1 | 83 | 83 | [0.15050707 0.09731446 0.27505511 0.23984377] | [0.2902439 0.09375001 0.84946742 0.24667971] | 1H NMR | 400 MHz | DMSO-d6 | 9.89 (s, 1H), 9.29 (s, 1H), 8.11 (d, J = 9.1 Hz, 1H), 7.96 (d, J = 8.0 Hz, 1H), 7.90 (d, J = 8.0 Hz, 1H), 7.71 (d, J = 8.9 Hz, 1H), 7.66-7.57 (m, 3H), 7.44 (d, J = 8.3 Hz, 2H), 7.40 (s, 1H), 7.38-7.20 (m, 4H), 7.11 (d, J = 8.3 Hz, 2H), 7.05 (t, J = 7.5 Hz, 1H), 3.75 (s, 3H), 2.25 (s, 3H) | null | [('s', [], '1H', 9.89, 9.89), ('s', [], '1H', 9.29, 9.29), ('d', ['9.1Hz'], '1H', 8.11, 8.11), ('d', ['8.0Hz'], '1H', 7.96, 7.96), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.9Hz'], '1H', 7.71, 7.71), ('m', [], '3H', 7.66, 7.57), ('d', ['8.3Hz'], '2H', 7.44, 7.44), ('s', [], '1H', 7.4, 7.4), ('m', [], '4H', 7.38, 7.2),... | 25 | 19 | 25 |
10.1039_d1sc05161j | O(C)C1C(C2C3C(=CC=C4C=3C=CC=C4)N(NC(NC3C=CC(C)=CC=3)=O)C=2)=C2C(C=CC=C2)=CC=1 | 83 | 83 | [0.15050707 0.09731446 0.27505511 0.23984377] | [0.2902439 0.09375001 0.84946742 0.24667971] | 13C NMR | 150 MHz | CDCl3 | 155.3, 154.7, 136.9, 134.4, 133.5, 131.1, 129.4, 129.3, 129.1, 128.7, 128.5, 128.0, 127.9, 126.3, 125.4, 125.2, 123.5, 123.0, 122.8, 122.0, 119.2, 118.9, 118.3, 114.1, 111.2, 109.4, 56.1, 20.4 | null | [(155.3, None, None), (154.7, None, None), (136.9, None, None), (134.4, None, None), (133.5, None, None), (131.1, None, None), (129.4, None, None), (129.3, None, None), (129.1, None, None), (128.7, None, None), (128.5, None, None), (128.0, None, None), (127.9, None, None), (126.3, None, None), (125.4, None, None), (125... | 31 | 29 | 28 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1-c1c(Br)n(C)c2ccc3ccccc3c12)C | 85 | 85 | [0.15050707 0.26464846 0.27505511 0.3373047 ] | [0.28941541 0.26035158 0.84946742 0.33027344] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 9.0 Hz, 1H), 7.93 (d, J = 8.1 Hz, 1H), 7.87 (d, J = 8.0 Hz, 1H), 7.69 (d, J = 8.9 Hz, 1H), 7.61 (d, J = 8.9 Hz, 1H), 7.52 (d, J = 9.1 Hz, 1H), 7.46 (d, J = 8.6 Hz, 1H), 7.40-7.24 (m, 4H), 7.07 (ddd, J = 8.3, 6.9, 1.3 Hz, 1H), 4.03 (s, 3H), 3.84 (s, 3H) | null | [('d', ['9.0Hz'], '1H', 8.07, 8.07), ('d', ['8.1Hz'], '1H', 7.93, 7.93), ('d', ['8.0Hz'], '1H', 7.87, 7.87), ('d', ['8.9Hz'], '1H', 7.69, 7.69), ('d', ['8.9Hz'], '1H', 7.61, 7.61), ('d', ['9.1Hz'], '1H', 7.52, 7.52), ('d', ['8.6Hz'], '1H', 7.46, 7.46), ('m', [], '4H', 7.4, 7.24), ('ddd', ['8.3Hz', '6.9Hz', '1.3Hz'], '1... | 18 | 14 | 18 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1-c1c(Br)n(C)c2ccc3ccccc3c12)C | 85 | 85 | [0.15050707 0.26464846 0.27505511 0.3373047 ] | [0.28941541 0.26035158 0.84946742 0.33027344] | 13C NMR | 150 MHz | CDCl3 | 155.7, 134.2, 133.7, 129.9, 129.3, 129.2, 128.3, 128.0, 127.9, 126.6, 125.7, 125.4, 123.7, 123.2, 123.0, 122.8, 121.7, 118.5, 114.1, 112.8, 112.0, 111.0, 56.9, 32.2 | null | [(155.7, None, None), (134.2, None, None), (133.7, None, None), (129.9, None, None), (129.3, None, None), (129.2, None, None), (128.3, None, None), (128.0, None, None), (127.9, None, None), (126.6, None, None), (125.7, None, None), (125.4, None, None), (123.7, None, None), (123.2, None, None), (123.0, None, None), (122... | 24 | 24 | 24 |
10.1039_d1sc05161j | COc1ccc2ccccc2c1-c1c(C=O)[nH]c2ccc3ccccc3c12 | 86 | 86 | [0.15050707 0.0966797 0.27533128 0.16660157] | [0.2888631 0.09340821 0.84891508 0.16289064] | 1H NMR | 400 MHz | CDCl3 | 10.55 (s, 1H), 9.37 (s, 1H), 8.08 (d, J = 9.1 Hz, 1H), 7.91 (d, J = 8.2 Hz, 1H), 7.82 (d, J = 8.0 Hz, 1H), 7.78 (d, J = 9.0 Hz, 1H), 7.65 (d, J = 8.9 Hz, 1H), 7.49 (d, J = 9.1 Hz, 1H), 7.43 (d, J = 8.5 Hz, 1H), 7.35 (t, J = 7.4 Hz, 1H), 7.31-7.21 (m, 3H), 7.07 (t, J = 7.6 Hz, 1H), 3.79 (s, 3H) | null | [('s', [], '1H', 10.55, 10.55), ('s', [], '1H', 9.37, 9.37), ('d', ['9.1Hz'], '1H', 8.08, 8.08), ('d', ['8.2Hz'], '1H', 7.91, 7.91), ('d', ['8.0Hz'], '1H', 7.82, 7.82), ('d', ['9.0Hz'], '1H', 7.78, 7.78), ('d', ['8.9Hz'], '1H', 7.65, 7.65), ('d', ['9.1Hz'], '1H', 7.49, 7.49), ('d', ['8.5Hz'], '1H', 7.43, 7.43), ('t', [... | 17 | 15 | 17 |
10.1039_d1sc05161j | COc1ccc2ccccc2c1-c1c(C=O)[nH]c2ccc3ccccc3c12 | 86 | 86 | [0.15050707 0.0966797 0.27533128 0.16660157] | [0.2888631 0.09340821 0.84891508 0.16289064] | 13C NMR | 150 MHz | CDCl3 | 182.0, 155.5, 136.4, 134.7, 131.8, 130.6, 130.0, 129.6, 128.9, 128.8, 128.0, 127.2, 126.8, 125.2, 125.2, 124.1, 124.0, 123.1, 121.9, 115.6, 113.7, 113.4, 56.6 | null | [(182.0, None, None), (155.5, None, None), (136.4, None, None), (134.7, None, None), (131.8, None, None), (130.6, None, None), (130.0, None, None), (129.6, None, None), (128.9, None, None), (128.8, None, None), (128.0, None, None), (127.2, None, None), (126.8, None, None), (125.2, None, None), (125.2, None, None), (124... | 24 | 24 | 23 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1-c1c[nH]c2ccc3ccccc3c12)S(=O)(=O)C(F)(F)F | 87 | 87 | [0.15078323 0.34765629 0.26842729 0.41640626] | [0.14691699 0.34375004 0.84946742 0.6640625 ] | 1H NMR | 400 MHz | CDCl3 | 8.78 (s, 1H), 8.05 (d, J = 9.1 Hz, 1H), 7.98 (d, J = 8.1 Hz, 1H), 7.87 (d, J = 8.0 Hz, 1H), 7.73-7.64 (m, 2H), 7.60 (d, J = 8.9 Hz, 1H), 7.58-7.49 (m, 2H), 7.37-7.30 (m, 2H), 7.29-7.24 (m, 1H), 7.12 (d, J = 8.2 Hz, 1H), 7.06-7.00 (m, 1H) | null | [('s', [], '1H', 8.78, 8.78), ('d', ['9.1Hz'], '1H', 8.05, 8.05), ('d', ['8.1Hz'], '1H', 7.98, 7.98), ('d', ['8.0Hz'], '1H', 7.87, 7.87), ('m', [], '2H', 7.73, 7.64), ('d', ['8.9Hz'], '1H', 7.6, 7.6), ('m', [], '2H', 7.58, 7.49), ('m', [], '2H', 7.37, 7.3), ('m', [], '1H', 7.29, 7.24), ('d', ['8.2Hz'], '1H', 7.12, 7.12... | 14 | 14 | 14 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1-c1c[nH]c2ccc3ccccc3c12)S(=O)(=O)C(F)(F)F | 87 | 87 | [0.15078323 0.34765629 0.26842729 0.41640626] | [0.14691699 0.34375004 0.84946742 0.6640625 ] | 13C NMR | 150 MHz | CDCl3 | 145.8, 134.5, 132.9, 132.5, 130.2, 129.8, 128.5, 128.3, 128.1, 128.1, 127.6, 127.4, 127.0, 125.6, 124.1, 123.5, 123.3, 122.9, 121.2, 119.6, 118.4 (q, J = 320.2 Hz), 112.8, 109.5 | null | [(145.8, None, None), (134.5, None, None), (132.9, None, None), (132.5, None, None), (130.2, None, None), (129.8, None, None), (128.5, None, None), (128.3, None, None), (128.1, None, None), (128.1, None, None), (127.6, None, None), (127.4, None, None), (127.0, None, None), (125.6, None, None), (124.1, None, None), (123... | 23 | 23 | 23 |
10.1021_acs.orglett.1028404 | c1ccc2c(c1)CNCc1cnnn1-2 | 0 | 0 | [0.45604648 0.08657227 0.5433863 0.15644532] | [0.0878926 0.18789064 0.91043465 0.5730469 ] | 1H NMR | 400 MHz | not_known | 7.97 (d, J = 7.9 Hz, 1 H), 7.72 (s, 1 H), 7.54 (m, 1 H), 7.49-7.40 (comp, 2 H), 4.03 (s, 2 H), 3.82 (s, 2 H), 2.10 (br s, 1 H) | null | [('d', ['7.9Hz'], '1H', 7.97, 7.97), ('s', [], '1H', 7.72, 7.72), ('m', [], '1H', 7.54, 7.54), ('m', [], '2H', 7.49, 7.4), ('s', [], '2H', 4.03, 4.03), ('s', [], '2H', 3.82, 3.82), ('brs', [], '1H', 2.1, 2.1)] | 10 | 8 | 10 |
10.1021_acs.orglett.1028404 | Brc1ccc2c(c1)CNCc1cnnn1-2 | 0 | 0 | [0.48644963 0.58125004 0.5737894 0.67031251] | [0.08844538 0.70156251 0.90988185 0.91250001] | 1H NMR | 300 MHz | not_known | 7.83 (d, J = 8.7 Hz, 1 H), 7.68 (s, 1 H), 7.64 (dd, J = 8.7, 2.0 Hz, 1 H), 7.56 (d, J = 2.0 Hz, 1 H), 4.06 (s, 2 H), 3.80 (s, 2 H), 2.26 (s, 1 H) | null | [('d', ['8.7Hz'], '1H', 7.83, 7.83), ('s', [], '1H', 7.68, 7.68), ('dd', ['8.7Hz', '2.0Hz'], '1H', 7.64, 7.64), ('d', ['2.0Hz'], '1H', 7.56, 7.56), ('s', [], '2H', 4.06, 4.06), ('s', [], '2H', 3.8, 3.8), ('s', [], '1H', 2.26, 2.26)] | 9 | 7 | 9 |
10.1021_acs.orglett.1028404 | Brc1ccc2c(c1)CNCc1cnnn1-2 | 0 | 0 | [0.48644963 0.58125004 0.5737894 0.67031251] | [0.08844538 0.70156251 0.90988185 0.91250001] | 13C NMR | 75 MHz | not_known | 135.7, 135.6, 133.5, 132.9, 132.2, 132.1, 124.4, 122.5, 48.8, 39.4 | null | [(135.7, None, None), (135.6, None, None), (133.5, None, None), (132.9, None, None), (132.2, None, None), (132.1, None, None), (124.4, None, None), (122.5, None, None), (48.8, None, None), (39.4, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.1028404 | O=C(Nc1ccccc1)N1Cc2ccccc2-n2nncc2C1 | 1 | 1 | [0.41624607 0.3125 0.58429232 0.38281254] | [0.08844538 0.40625004 0.91098746 0.72187504] | 1H NMR | 600 MHz | not_known | 7.42 (dd, J = 7.5, 1.2 Hz, 1 H), 7.73 (s, 1 H), 7.58 (app td, J = 7.5, 1.5 Hz, 1 H), 7.50 (dd, J = 7.5, 1.5 Hz, 1 H), 7.47 (app td, J = 7.5, 1.2 Hz, 1 H), 7.34 (dd, J = 8.5, 1.1 Hz, 2 H), 7.26 (dd, J = 8.5, 7.4 Hz, 2 H), 7.05 (tt, J = 7.4, 1.1 Hz, 1 H), 6.81 (br s, 1 H), 4.71 (s, 2 H), 4.47 (s, 2 H) | null | [('dd', ['7.5Hz', '1.2Hz'], '1H', 7.42, 7.42), ('s', [], '1H', 7.73, 7.73), ('app td', ['7.5Hz', '1.5Hz'], '1H', 7.58, 7.58), ('dd', ['7.5Hz', '1.5Hz'], '1H', 7.5, 7.5), ('app td', ['7.5Hz', '1.2Hz'], '1H', 7.47, 7.47), ('dd', ['8.5Hz', '1.1Hz'], '2H', 7.34, 7.34), ('dd', ['8.5Hz', '7.4Hz'], '2H', 7.26, 7.26), ('tt', [... | 15 | 11 | 15 |
10.1021_acs.orglett.1028404 | O=C(Nc1ccccc1)N1Cc2ccccc2-n2nncc2C1 | 1 | 1 | [0.41624607 0.3125 0.58429232 0.38281254] | [0.08844538 0.40625004 0.91098746 0.72187504] | 13C NMR | 150 MHz | not_known | 154.6, 138.5, 136.2, 133.1, 132.2, 130.7, 130.2, 129.7, 129.0, 128.5, 123.9, 123.1, 120.7, 46.9, 38.8 | null | [(154.6, None, None), (138.5, None, None), (136.2, None, None), (133.1, None, None), (132.2, None, None), (130.7, None, None), (130.2, None, None), (129.7, None, None), (129.0, None, None), (128.5, None, None), (123.9, None, None), (123.1, None, None), (120.7, None, None), (46.9, None, None), (38.8, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.1028404 | c1ccc2c(c1)CN(Cc1ccc3c(c1)OCO3)Cc1cnnn1-2 | 1 | 1 | [0.41403496 0.73046882 0.58539788 0.80390629] | [0.0878926 0.82656251 0.90932904 0.91718754] | 1H NMR | 400 MHz | not_known | 7.90 (dd, J = 7.6, 1.4 Hz, 1 H), 7.73 (s, 1 H), 7.55 (app td, J = 7.6, 1.6 Hz, 1 H), 7.46 (app td, J = 7.6, 1.4 Hz, 1 H), 7.41 (dd, J = 7.6, 1.6 Hz, 1 H), 6.92 (s, 1 H), 6.83-6.78 (comp, 2 H), 5.97 (s, 2 H), 3.64 (s, 2 H), 3.61 (s, 2 H), 3.52 (s, 2 H) | null | [('dd', ['7.6Hz', '1.4Hz'], '1H', 7.9, 7.9), ('s', [], '1H', 7.73, 7.73), ('app td', ['7.6Hz', '1.6Hz'], '1H', 7.55, 7.55), ('app td', ['7.6Hz', '1.4Hz'], '1H', 7.46, 7.46), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.41, 7.41), ('s', [], '1H', 6.92, 6.92), ('m', [], '2H', 6.83, 6.78), ('s', [], '2H', 5.97, 5.97), ('s', [], '2H... | 16 | 12 | 16 |
10.1021_acs.orglett.1028404 | c1ccc2c(c1)CN(Cc1ccc3c(c1)OCO3)Cc1cnnn1-2 | 1 | 1 | [0.41403496 0.73046882 0.58539788 0.80390629] | [0.0878926 0.82656251 0.90932904 0.91718754] | 13C NMR | 75 MHz | not_known | 148.1, 147.2, 136.8, 133.6, 132.9, 131.8, 131.2, 129.6, 129.1, 129.1, 122.8, 122.3, 109.4, 108.2, 101.2, 60.1, 54.2, 44.5 | null | [(148.1, None, None), (147.2, None, None), (136.8, None, None), (133.6, None, None), (132.9, None, None), (131.8, None, None), (131.2, None, None), (129.6, None, None), (129.1, None, None), (129.1, None, None), (122.8, None, None), (122.3, None, None), (109.4, None, None), (108.2, None, None), (101.2, None, None), (60.... | 18 | 18 | 18 |
10.1021_acs.orglett.1028404 | Clc1cccc(N2Cc3ccccc3-n3nncc3C2)c1 | 2 | 2 | [0.45494092 0.43359379 0.60529811 0.50390629] | [0.08844538 0.52890627 0.91098746 0.86796878] | 1H NMR | 400 MHz | not_known | 7.99 (d, J = 7.5 Hz, 1 H), 7.79 (s, 1 H), 7.55 (app td, J = 7.5, 2.1 Hz, 1 H), 7.49-7.40 (comp, 2 H), 7.19 (app t, J = 8.2 Hz, 1 H), 6.87 (app t, J = 2.2 Hz, 1 H), 6.83-6.76 (comp, 2 H), 4.47 (s, 2 H), 4.33 (s, 2 H) | null | [('d', ['7.5Hz'], '1H', 7.99, 7.99), ('s', [], '1H', 7.79, 7.79), ('app td', ['7.5Hz', '2.1Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.49, 7.4), ('app t', ['8.2Hz'], '1H', 7.19, 7.19), ('app t', ['2.2Hz'], '1H', 6.87, 6.87), ('m', [], '2H', 6.83, 6.76), ('s', [], '2H', 4.47, 4.47), ('s', [], '2H', 4.33, 4.33)] | 13 | 11 | 13 |
10.1021_acs.orglett.1028404 | Clc1cccc(N2Cc3ccccc3-n3nncc3C2)c1 | 2 | 2 | [0.45494092 0.43359379 0.60529811 0.50390629] | [0.08844538 0.52890627 0.91098746 0.86796878] | 13C NMR | 75 MHz | not_known | 149.4, 136.3, 135.4, 133.1, 133.1, 130.5, 130.5, 129.9, 129.4, 128.9, 122.9, 118.8, 114.0, 112.1, 50.6, 42.8 | null | [(149.4, None, None), (136.3, None, None), (135.4, None, None), (133.1, None, None), (133.1, None, None), (130.5, None, None), (130.5, None, None), (129.9, None, None), (129.4, None, None), (128.9, None, None), (122.9, None, None), (118.8, None, None), (114.0, None, None), (112.1, None, None), (50.6, None, None), (42.8... | 16 | 16 | 16 |
10.1021_acs.orglett.1028404 | c1ccc(-c2ccc3c(c2)CNCc2cnnn2-3)cc1 | 3 | 3 | [0.48700238 0.08647461 0.5737894 0.20097657] | [0.08844538 0.23359376 0.91098746 0.54609379] | 1H NMR | 300 MHz | not_known | 7.99 (d, J = 8.2 Hz, 1 H), 7.74-7.67 (comp, 2 H), 7.64-7.57 (comp, 3 H), 7.46 (app t, J = 7.2 Hz, 2 H), 7.38 (t, J = 7.2 Hz, 1 H), 4.05 (s, 2 H), 3.86 (s, 2 H), 2.56 (s, 1 H) | null | [('d', ['8.2Hz'], '1H', 7.99, 7.99), ('m', [], '2H', 7.74, 7.67), ('m', [], '3H', 7.64, 7.57), ('app t', ['7.2Hz'], '2H', 7.46, 7.46), ('t', ['7.2Hz'], '1H', 7.38, 7.38), ('s', [], '2H', 4.05, 4.05), ('s', [], '2H', 3.86, 3.86), ('s', [], '1H', 2.56, 2.56)] | 14 | 10 | 14 |
10.1021_acs.orglett.1028404 | c1ccc(-c2ccc3c(c2)CNCc2cnnn2-3)cc1 | 3 | 3 | [0.48700238 0.08647461 0.5737894 0.20097657] | [0.08844538 0.23359376 0.91098746 0.54609379] | 13C NMR | 75 MHz | not_known | 142.1, 139.5, 135.7, 135.6, 132.1, 131.8, 129.0, 128.7, 128.0, 127.8, 127.1, 123.2, 49.1, 39.3 | null | [(142.1, None, None), (139.5, None, None), (135.7, None, None), (135.6, None, None), (132.1, None, None), (131.8, None, None), (129.0, None, None), (128.7, None, None), (128.0, None, None), (127.8, None, None), (127.1, None, None), (123.2, None, None), (49.1, None, None), (39.3, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.1028404 | c1cc2c(cc1N1CCOCC1)CNCc1cnnn1-2 | 3 | 3 | [0.45604648 0.55312501 0.5433863 0.67187507] | [0.08844538 0.70546876 0.91043465 0.91796882] | 1H NMR | 400 MHz | not_known | 7.81 (d, J = 8.9 Hz, 1 H), 7.67 (s, 1 H), 7.01 (dd, J = 8.9, 2.6 Hz, 1 H), 6.89 (d, J = 2.6 Hz, 1 H), 4.00 (s, 2 H), 3.88 (t, J = 4.8 Hz, 4 H), 3.77 (s, 2 H), 3.25 (t, J = 4.8 Hz, 4 H), 2.13 (s, 1 H) | null | [('d', ['8.9Hz'], '1H', 7.81, 7.81), ('s', [], '1H', 7.67, 7.67), ('dd', ['8.9Hz', '2.6Hz'], '1H', 7.01, 7.01), ('d', ['2.6Hz'], '1H', 6.89, 6.89), ('s', [], '2H', 4.0, 4.0), ('t', ['4.8Hz'], '4H', 3.88, 3.88), ('s', [], '2H', 3.77, 3.77), ('t', ['4.8Hz'], '4H', 3.25, 3.25), ('s', [], '1H', 2.13, 2.13)] | 17 | 9 | 17 |
10.1021_acs.orglett.1028404 | c1cc2c(cc1N1CCOCC1)CNCc1cnnn1-2 | 3 | 3 | [0.45604648 0.55312501 0.5433863 0.67187507] | [0.08844538 0.70546876 0.91043465 0.91796882] | 13C NMR | 100 MHz | not_known | 151.7, 135.1, 132.4, 131.9, 128.8, 123.8, 115.9, 115.5, 66.8, 49.4, 48.8, 39.2 | null | [(151.7, None, None), (135.1, None, None), (132.4, None, None), (131.9, None, None), (128.8, None, None), (123.8, None, None), (115.9, None, None), (115.5, None, None), (66.8, None, None), (49.4, None, None), (48.8, None, None), (39.2, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.1028404 | C#CCNC(C#N)c1ccccc1N=[N+]=[N-] | 4 | 4 | [0.47263004 0.21152344 0.58650343 0.26582032] | [0.08844538 0.29531251 0.91043465 0.60703127] | 13C NMR | 100 MHz | not_known | 138.1, 130.8, 129.4, 125.4, 125.2, 118.7, 117.9, 79.6, 73.2, 48.6, 36.5 | null | [(138.1, None, None), (130.8, None, None), (129.4, None, None), (125.4, None, None), (125.2, None, None), (118.7, None, None), (117.9, None, None), (79.6, None, None), (73.2, None, None), (48.6, None, None), (36.5, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.1028404 | N#CC1NCc2cnnn2-c2ccccc21 | 4 | 4 | [0.47926343 0.61562501 0.58042285 0.68593751] | [0.08844538 0.71484382 0.90988185 0.90234382] | 1H NMR | 300 MHz | DMSO-d6 | 7.94 (d, J = 7.9 Hz, 1 H), 7.90 (s, 1 H), 7.75-7.66 (comp, 2 H), 7.61 (app t, J = 7.2 Hz, 1 H), 5.49 (d, J = 5.1 Hz, 1 H), 4.20 (ddd, J = 6.3, 5.1, 4.9 Hz, 1 H), 4.10 (dd, J = 14.6, 4.9 Hz, 1 H), 3.73 (dd, J = 14.6, 6.3 Hz, 1 H) | null | [('d', ['7.9Hz'], '1H', 7.94, 7.94), ('s', [], '1H', 7.9, 7.9), ('m', [], '2H', 7.75, 7.66), ('app t', ['7.2Hz'], '1H', 7.61, 7.61), ('d', ['5.1Hz'], '1H', 5.49, 5.49), ('ddd', ['6.3Hz', '5.1Hz', '4.9Hz'], '1H', 4.2, 4.2), ('dd', ['14.6Hz', '4.9Hz'], '1H', 4.1, 4.1), ('dd', ['14.6Hz', '6.3Hz'], '1H', 3.73, 3.73)] | 9 | 8 | 9 |
10.1021_acs.orglett.1028404 | N#CC1NCc2cnnn2-c2ccccc21 | 4 | 4 | [0.47926343 0.61562501 0.58042285 0.68593751] | [0.08844538 0.71484382 0.90988185 0.90234382] | 13C NMR | 75 MHz | DMSO-d6 | 135.4, 135.2, 132.2, 131.0, 130.1, 129.7, 127.0, 123.4, 119.2, 48.9, 36.7 | null | [(135.4, None, None), (135.2, None, None), (132.2, None, None), (131.0, None, None), (130.1, None, None), (129.7, None, None), (127.0, None, None), (123.4, None, None), (119.2, None, None), (48.9, None, None), (36.7, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.1028404 | CC(=O)N1Cc2cnnn2-c2ccccc2C1C#N | 5 | 5 | [0.44554361 0.13476563 0.55388922 0.20566407] | [0.0878926 0.23515626 0.91043465 0.52421878] | 1H NMR | 500 MHz | DMSO-d6 | 8.00 (dd, J = 7.6, 1.2 Hz, 1 H), 8.00 (s, 1 H), 7.83 (dd, J = 7.6, 1.4 Hz, 1 H), 7.79 (app td, J = 7.6, 1.4 Hz, 1 H), 7.63 (app td, J = 7.6, 1.2 Hz, 1 H), 6.74 (s, 1 H), 5.38 (d, J = 15.0 Hz, 1 H), 4.28 (d, J = 15.0 Hz, 1 H), 2.28 (s, 3 H) | null | [('dd', ['7.6Hz', '1.2Hz'], '1H', 8.0, 8.0), ('s', [], '1H', 8.0, 8.0), ('dd', ['7.6Hz', '1.4Hz'], '1H', 7.83, 7.83), ('app td', ['7.6Hz', '1.4Hz'], '1H', 7.79, 7.79), ('app td', ['7.6Hz', '1.2Hz'], '1H', 7.63, 7.63), ('s', [], '1H', 6.74, 6.74), ('d', ['15.0Hz'], '1H', 5.38, 5.38), ('d', ['15.0Hz'], '1H', 4.28, 4.28),... | 11 | 8 | 11 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.