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_d1cc01751a | [C-]#[N+]c1ccc(C(N=[N+]=[N-])CCCl)cc1 | 6 | 6 | [0.16017266 0.12519532 0.32697315 0.18144532] | [0.35348449 0.12148438 0.84725811 0.19121095] | 13C NMR | 101 MHz | CDCl3 | 144.2, 133.0, 127.7, 118.4, 112.7, 62.5, 41.0, 39.1 | null | [(144.2, None, None), (133.0, None, None), (127.7, None, None), (118.4, None, None), (112.7, None, None), (62.5, None, None), (41.0, None, None), (39.1, None, None)] | 10 | 8 | 8 |
10.1039_d1cc01751a | CS(=O)(=O)c1ccc(C(N=[N+]=[N-])CCCl)cc1 | 6 | 6 | [0.16210577 0.37753908 0.32586852 0.43203126] | [0.35017058 0.37148439 0.84836274 0.44179689] | 1H NMR | 400 MHz | CDCl3 | 8.02-7.94 (m, 2H), 7.59-7.52 (m, 2H), 4.89 (dd, J = 8.9, 5.4 Hz, 1H), 3.69 (ddd, J = 11.2, 8.4, 4.9 Hz, 1H), 3.49 (dt, J = 11.2, 5.6 Hz, 1H), 3.07 (s, 3H), 2.28-2.14 (m, 1H), 2.07 (ddt, J = 14.1, 8.4, 5.3 Hz, 1H) | null | [('m', [], '2H', 8.02, 7.94), ('m', [], '2H', 7.59, 7.52), ('dd', ['8.9Hz', '5.4Hz'], '1H', 4.89, 4.89), ('ddd', ['11.2Hz', '8.4Hz', '4.9Hz'], '1H', 3.69, 3.69), ('dt', ['11.2Hz', '5.6Hz'], '1H', 3.49, 3.49), ('s', [], '3H', 3.07, 3.07), ('m', [], '1H', 2.28, 2.14), ('ddt', ['14.1Hz', '8.4Hz', '5.3Hz'], '1H', 2.07, 2.0... | 12 | 6 | 12 |
10.1039_d1cc01751a | CS(=O)(=O)c1ccc(C(N=[N+]=[N-])CCCl)cc1 | 6 | 6 | [0.16210577 0.37753908 0.32586852 0.43203126] | [0.35017058 0.37148439 0.84836274 0.44179689] | 13C NMR | 101 MHz | CDCl3 | 145.2, 140.8, 128.3, 128.0, 62.4, 44.5, 41.1, 39.1 | null | [(145.2, None, None), (140.8, None, None), (128.3, None, None), (128.0, None, None), (62.4, None, None), (44.5, None, None), (41.1, None, None), (39.1, None, None)] | 10 | 8 | 8 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(C(=O)OC)cc1)CCCl | 6 | 6 | [0.16127729 0.62734376 0.35403681 0.68359382] | [0.37971967 0.62148439 0.84836274 0.69179689] | 1H NMR | 400 MHz | CDCl3 | 8.11-8.04 (m, 2H), 7.45-7.37 (m, 2H), 4.83 (dd, J = 8.8, 5.6 Hz, 1H), 3.92 (s, 3H), 3.67 (ddd, J = 11.2, 8.2, 5.1 Hz, 1H), 3.48 (dt, J = 11.3, 5.7 Hz, 1H), 2.22 (dddd, J = 14.8, 8.9, 6.0, 5.1 Hz, 1H), 2.08 (ddt, J = 14.6, 8.3, 5.5 Hz, 1H) | null | [('m', [], '2H', 8.11, 8.04), ('m', [], '2H', 7.45, 7.37), ('dd', ['8.8Hz', '5.6Hz'], '1H', 4.83, 4.83), ('s', [], '3H', 3.92, 3.92), ('ddd', ['11.2Hz', '8.2Hz', '5.1Hz'], '1H', 3.67, 3.67), ('dt', ['11.3Hz', '5.7Hz'], '1H', 3.48, 3.48), ('dddd', ['14.8Hz', '8.9Hz', '6.0Hz', '5.1Hz'], '1H', 2.22, 2.22), ('ddt', ['14.6H... | 12 | 6 | 12 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(C(=O)OC)cc1)CCCl | 6 | 6 | [0.16127729 0.62734376 0.35403681 0.68359382] | [0.37971967 0.62148439 0.84836274 0.69179689] | 13C NMR | 101 MHz | CDCl3 | 166.6, 143.8, 130.5, 130.4, 127.0, 62.7, 52.4, 41.2, 39.0 | null | [(166.6, None, None), (143.8, None, None), (130.5, None, None), (130.4, None, None), (127.0, None, None), (62.7, None, None), (52.4, None, None), (41.2, None, None), (39.0, None, None)] | 11 | 9 | 9 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(C(F)(F)F)cc1)CCCl | 7 | 7 | [0.15658258 0.1272461 0.32780163 0.18525391] | [0.35348449 0.12070313 0.84725811 0.19101563] | 1H NMR | 400 MHz | CDCl3 | 7.69 (d, J = 8.2 Hz, 2H), 7.48 (d, J = 8.1 Hz, 2H), 4.87 (dd, J = 8.8, 5.6 Hz, 1H), 3.70 (ddd, J = 11.3, 8.2, 4.9 Hz, 1H), 3.50 (dt, J = 11.3, 5.7 Hz, 1H), 2.24 (ddt, J = 14.4, 8.9, 5.6 Hz, 1H), 2.09 (ddt, J = 14.1, 8.5, 5.4 Hz, 1H) | null | [('d', ['8.2Hz'], '2H', 7.69, 7.69), ('d', ['8.1Hz'], '2H', 7.48, 7.48), ('dd', ['8.8Hz', '5.6Hz'], '1H', 4.87, 4.87), ('ddd', ['11.3Hz', '8.2Hz', '4.9Hz'], '1H', 3.7, 3.7), ('dt', ['11.3Hz', '5.7Hz'], '1H', 3.5, 3.5), ('ddt', ['14.4Hz', '8.9Hz', '5.6Hz'], '1H', 2.24, 2.24), ('ddt', ['14.1Hz', '8.5Hz', '5.4Hz'], '1H', ... | 9 | 5 | 9 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(C(F)(F)F)cc1)CCCl | 7 | 7 | [0.15658258 0.1272461 0.32780163 0.18525391] | [0.35348449 0.12070313 0.84725811 0.19101563] | 19F NMR | 376 MHz | CDCl3 | -62.7 | null | [(-62.7, None, None)] | 3 | 1 | 1 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc([N+](=O)[O-])cc1)CCCl | 7 | 7 | [0.15962033 0.40703128 0.33387714 0.46484379] | [0.36038849 0.39960938 0.84836274 0.46914064] | 1H NMR | 400 MHz | CDCl3 | 8.30-8.24 (m, 2H), 7.58-7.49 (m, 2H), 4.92 (dd, J = 9.0, 5.3 Hz, 1H), 3.71 (ddd, J = 11.3, 8.5, 4.8 Hz, 1H), 3.51 (ddd, J = 11.2, 5.9, 5.3 Hz, 1H), 2.23 (dddd, J = 14.8, 9.0, 5.9, 4.7 Hz, 1H), 2.08 (ddt, J = 14.5, 8.5, 5.3 Hz, 1H) | null | [('m', [], '2H', 8.3, 8.24), ('m', [], '2H', 7.58, 7.49), ('dd', ['9.0Hz', '5.3Hz'], '1H', 4.92, 4.92), ('ddd', ['11.3Hz', '8.5Hz', '4.8Hz'], '1H', 3.71, 3.71), ('ddd', ['11.2Hz', '5.9Hz', '5.3Hz'], '1H', 3.51, 3.51), ('dddd', ['14.8Hz', '9.0Hz', '5.9Hz', '4.7Hz'], '1H', 2.23, 2.23), ('ddt', ['14.5Hz', '8.5Hz', '5.3Hz'... | 9 | 5 | 9 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc([N+](=O)[O-])cc1)CCCl | 7 | 7 | [0.15962033 0.40703128 0.33387714 0.46484379] | [0.36038849 0.39960938 0.84836274 0.46914064] | 13C NMR | 101 MHz | CDCl3 | 148.1, 146.2, 127.9, 124.4, 62.3, 41.0, 39.2 | null | [(148.1, None, None), (146.2, None, None), (127.9, None, None), (124.4, None, None), (62.3, None, None), (41.0, None, None), (39.2, None, None)] | 9 | 7 | 7 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1c(C)cccc1)CCCl | 7 | 7 | [0.16348657 0.66015625 0.29659558 0.71171878] | [0.32283075 0.64921878 0.84836274 0.71953128] | 1H NMR | 400 MHz | CDCl3 | 7.34 (dd, J = 6.7, 2.2 Hz, 1H), 7.31-7.17 (m, 3H), 5.05 (dd, J = 9.1, 4.9 Hz, 1H), 3.72 (ddd, J = 11.1, 8.8, 4.9 Hz, 1H), 3.57 (dt, J = 11.0, 5.4 Hz, 1H), 2.41 (s, 3H), 2.19 (ddt, J = 14.4, 9.2, 5.1 Hz, 1H), 2.08 (ddt, J = 14.3, 8.8, 5.2 Hz, 1H) | null | [('dd', ['6.7Hz', '2.2Hz'], '1H', 7.34, 7.34), ('m', [], '3H', 7.31, 7.17), ('dd', ['9.1Hz', '4.9Hz'], '1H', 5.05, 5.05), ('ddd', ['11.1Hz', '8.8Hz', '4.9Hz'], '1H', 3.72, 3.72), ('dt', ['11.0Hz', '5.4Hz'], '1H', 3.57, 3.57), ('s', [], '3H', 2.41, 2.41), ('ddt', ['14.4Hz', '9.2Hz', '5.1Hz'], '1H', 2.19, 2.19), ('ddt', ... | 12 | 8 | 12 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1c(C)cccc1)CCCl | 7 | 7 | [0.16348657 0.66015625 0.29659558 0.71171878] | [0.32283075 0.64921878 0.84836274 0.71953128] | 13C NMR | 101 MHz | CDCl3 | 136.9, 135.7, 131.1, 128.4, 126.8, 126.3, 59.4, 41.8, 38.4, 19.3 | null | [(136.9, None, None), (135.7, None, None), (131.1, None, None), (128.4, None, None), (126.8, None, None), (126.3, None, None), (59.4, None, None), (41.8, None, None), (38.4, None, None), (19.3, None, None)] | 10 | 10 | 10 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1cc(C)ccc1)CCCl | 8 | 8 | [0.15989649 0.32382815 0.32559235 0.37421876] | [0.35348449 0.31601565 0.84836274 0.3855469 ] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.27 (m, 1H), 7.20-7.10 (m, 3H), 4.73 (dd, J = 8.6, 5.8 Hz, 1H), 3.66 (ddd, J = 11.1, 8.0, 5.3 Hz, 1H), 3.50 (dt, J = 11.3, 5.9 Hz, 1H), 2.39 (s, 3H), 2.24 (ddt, J = 14.4, 8.7, 5.7 Hz, 1H), 2.10 (ddt, J = 14.0, 8.0, 5.7 Hz, 1H) | null | [('m', [], '1H', 7.33, 7.27), ('m', [], '3H', 7.2, 7.1), ('dd', ['8.6Hz', '5.8Hz'], '1H', 4.73, 4.73), ('ddd', ['11.1Hz', '8.0Hz', '5.3Hz'], '1H', 3.66, 3.66), ('dt', ['11.3Hz', '5.9Hz'], '1H', 3.5, 3.5), ('s', [], '3H', 2.39, 2.39), ('ddt', ['14.4Hz', '8.7Hz', '5.7Hz'], '1H', 2.24, 2.24), ('ddt', ['14.0Hz', '8.0Hz', '... | 12 | 8 | 12 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1cc(C)ccc1)CCCl | 8 | 8 | [0.15989649 0.32382815 0.32559235 0.37421876] | [0.35348449 0.31601565 0.84836274 0.3855469 ] | 13C NMR | 101 MHz | CDCl3 | 138.9, 138.6, 129.5, 129.0, 127.7, 124.1, 63.2, 41.6, 39.0, 21.6 | null | [(138.9, None, None), (138.6, None, None), (129.5, None, None), (129.0, None, None), (127.7, None, None), (124.1, None, None), (63.2, None, None), (41.6, None, None), (39.0, None, None), (21.6, None, None)] | 10 | 10 | 10 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1cc(OC)ccc1)CCCl | 8 | 8 | [0.15962033 0.56562504 0.33581025 0.61875006] | [0.35845537 0.56640629 0.84891508 0.63515626] | 1H NMR | 400 MHz | CDCl3 | 7.32 (t, J = 7.8 Hz, 1H), 6.94-6.85 (m, 3H), 4.73 (dd, J = 8.6, 5.9 Hz, 1H), 3.83 (s, 3H), 3.66 (ddd, J = 11.1, 7.9, 5.2 Hz, 1H), 3.49 (dt, J = 11.4, 5.9 Hz, 1H), 2.22 (ddt, J = 14.3, 8.6, 5.9 Hz, 1H), 2.14-2.03 (m, 1H) | null | [('t', ['7.8Hz'], '1H', 7.32, 7.32), ('m', [], '3H', 6.94, 6.85), ('dd', ['8.6Hz', '5.9Hz'], '1H', 4.73, 4.73), ('s', [], '3H', 3.83, 3.83), ('ddd', ['11.1Hz', '7.9Hz', '5.2Hz'], '1H', 3.66, 3.66), ('dt', ['11.4Hz', '5.9Hz'], '1H', 3.49, 3.49), ('ddt', ['14.3Hz', '8.6Hz', '5.9Hz'], '1H', 2.22, 2.22), ('m', [], '1H', 2.... | 12 | 8 | 12 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1cc(OC)ccc1)CCCl | 8 | 8 | [0.15962033 0.56562504 0.33581025 0.61875006] | [0.35845537 0.56640629 0.84891508 0.63515626] | 13C NMR | 101 MHz | CDCl3 | 160.2, 140.3, 130.2, 119.3, 114.0, 112.7, 63.1, 55.4, 41.5, 39.0 | null | [(160.2, None, None), (140.3, None, None), (130.2, None, None), (119.3, None, None), (114.0, None, None), (112.7, None, None), (63.1, None, None), (55.4, None, None), (41.5, None, None), (39.0, None, None)] | 10 | 10 | 10 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1cc(C)c(C)cc1)CCCl | 9 | 9 | [0.16652433 0.23554688 0.33194403 0.29101564] | [0.35735072 0.23281251 0.84891508 0.30234377] | 1H NMR | 400 MHz | CDCl3 | 7.17 (d, J = 7.7 Hz, 1H), 7.12-7.04 (m, 2H), 4.70 (dd, J = 8.6, 5.9 Hz, 1H), 3.65 (ddd, J = 11.0, 7.9, 5.4 Hz, 1H), 3.50 (dt, J = 11.4, 5.9 Hz, 1H), 2.30 (s, 3H), 2.28 (s, 3H), 2.27-2.19 (m, 1H), 2.09 (ddt, J = 14.0, 7.9, 5.8 Hz, 1H) | null | [('d', ['7.7Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 7.12, 7.04), ('dd', ['8.6Hz', '5.9Hz'], '1H', 4.7, 4.7), ('ddd', ['11.0Hz', '7.9Hz', '5.4Hz'], '1H', 3.65, 3.65), ('dt', ['11.4Hz', '5.9Hz'], '1H', 3.5, 3.5), ('s', [], '3H', 2.3, 2.3), ('s', [], '3H', 2.28, 2.28), ('m', [], '1H', 2.27, 2.19), ('ddt', ['14.0Hz', '7.9... | 14 | 8 | 14 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1cc(C)c(C)cc1)CCCl | 9 | 9 | [0.16652433 0.23554688 0.33194403 0.29101564] | [0.35735072 0.23281251 0.84891508 0.30234377] | 13C NMR | 101 MHz | CDCl3 | 137.4, 137.3, 136.0, 130.3, 128.3, 124.5, 63.1, 41.6, 39.0, 20.0, 19.6 | null | [(137.4, None, None), (137.3, None, None), (136.0, None, None), (130.3, None, None), (128.3, None, None), (124.5, None, None), (63.1, None, None), (41.6, None, None), (39.0, None, None), (20.0, None, None), (19.6, None, None)] | 11 | 11 | 11 |
10.1039_d1cc01751a | O(c1cc(OC)c(C(N=[N+]=[N-])CCCl)cc1OC)C | 9 | 9 | [0.16017266 0.49296878 0.3349818 0.56328128] | [0.36204543 0.48281251 0.84836274 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 6.81 (s, 1H), 6.53 (s, 1H), 5.13 (dd, J = 8.8, 5.4 Hz, 1H), 3.89 (s, 3H), 3.84 (s, 3H), 3.82 (s, 3H), 3.66-3.51 (m, 2H), 2.26-2.05 (m, 2H) | null | [('s', [], '1H', 6.81, 6.81), ('s', [], '1H', 6.53, 6.53), ('dd', ['8.8Hz', '5.4Hz'], '1H', 5.13, 5.13), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.82, 3.82), ('m', [], '2H', 3.66, 3.51), ('m', [], '2H', 2.26, 2.05)] | 16 | 8 | 16 |
10.1039_d1cc01751a | O(c1cc(OC)c(C(N=[N+]=[N-])CCCl)cc1OC)C | 9 | 9 | [0.16017266 0.49296878 0.3349818 0.56328128] | [0.36204543 0.48281251 0.84836274 0.57968752] | 13C NMR | 101 MHz | CDCl3 | 151.5, 149.8, 143.3, 117.9, 111.1, 97.4, 57.2, 56.8, 56.5, 56.2, 41.7, 37.8 | null | [(151.5, None, None), (149.8, None, None), (143.3, None, None), (117.9, None, None), (111.1, None, None), (97.4, None, None), (57.2, None, None), (56.8, None, None), (56.5, None, None), (56.2, None, None), (41.7, None, None), (37.8, None, None)] | 12 | 12 | 12 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccccc1)(C1CCCCC1)CCCl | 10 | 10 | [0.16873361 0.10468751 0.3004618 0.15468751] | [0.32780163 0.09414063 0.84725811 0.16308594] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.32 (m, 2H), 7.32-7.24 (m, 3H), 3.54-3.40 (m, 1H), 3.29-3.12 (m, 1H), 2.67-2.50 (m, 2H), 1.98-1.86 (m, 1H), 1.84-1.66 (m, 3H), 1.61 (d, J = 12.6 Hz, 1H), 1.56-1.49 (m, 1H), 1.28-1.09 (m, 2H), 1.08-0.85 (m, 3H) | null | [('m', [], '2H', 7.39, 7.32), ('m', [], '3H', 7.32, 7.24), ('m', [], '1H', 3.54, 3.4), ('m', [], '1H', 3.29, 3.12), ('m', [], '2H', 2.67, 2.5), ('m', [], '1H', 1.98, 1.86), ('m', [], '3H', 1.84, 1.66), ('d', ['12.6Hz'], '1H', 1.61, 1.61), ('m', [], '1H', 1.56, 1.49), ('m', [], '2H', 1.28, 1.09), ('m', [], '3H', 1.08, 0... | 20 | 9 | 20 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccccc1)(C1CCCCC1)CCCl | 10 | 10 | [0.16873361 0.10468751 0.3004618 0.15468751] | [0.32780163 0.09414063 0.84725811 0.16308594] | 13C NMR | 101 MHz | CDCl3 | 139.1, 128.4, 127.5, 126.6, 72.3, 48.9, 40.1, 39.9, 27.9, 27.6, 26.6, 26.6, 26.2 | null | [(139.1, None, None), (128.4, None, None), (127.5, None, None), (126.6, None, None), (72.3, None, None), (48.9, None, None), (40.1, None, None), (39.9, None, None), (27.9, None, None), (27.6, None, None), (26.6, None, None), (26.6, None, None), (26.2, None, None)] | 15 | 11 | 13 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(C)cc1)(c1ccc(C)cc1)CCCl | 10 | 10 | [0.16072498 0.35234378 0.32945857 0.44687502] | [0.3567984 0.34453128 0.84836274 0.46875004] | 1H NMR | 400 MHz | CDCl3 | 7.22-7.15 (m, 8H), 3.39-3.32 (m, 2H), 2.89-2.81 (m, 2H), 2.36 (s, 6H) | null | [('m', [], '8H', 7.22, 7.15), ('m', [], '2H', 3.39, 3.32), ('m', [], '2H', 2.89, 2.81), ('s', [], '6H', 2.36, 2.36)] | 18 | 5 | 18 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(C)cc1)(c1ccc(C)cc1)CCCl | 10 | 10 | [0.16072498 0.35234378 0.32945857 0.44687502] | [0.3567984 0.34453128 0.84836274 0.46875004] | 13C NMR | 101 MHz | CDCl3 | 139.0, 137.8, 129.4, 126.8, 71.6, 42.5, 40.2, 21.1 | null | [(139.0, None, None), (137.8, None, None), (129.4, None, None), (126.8, None, None), (71.6, None, None), (42.5, None, None), (40.2, None, None), (21.1, None, None)] | 17 | 8 | 8 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccccc1)(c1ccccc1)C(C)CCl | 11 | 11 | [0.16624817 0.63046881 0.27505511 0.67734381] | [0.30543268 0.62148439 0.84781045 0.69179689] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.28 (m, 10H), 3.85 (dd, J = 10.5, 2.2 Hz, 1H), 3.13-3.03 (m, 1H), 2.98 (t, J = 10.4 Hz, 1H), 1.19 (d, J = 6.5 Hz, 3H) | null | [('m', [], '10H', 7.43, 7.28), ('dd', ['10.5Hz', '2.2Hz'], '1H', 3.85, 3.85), ('m', [], '1H', 3.13, 3.03), ('t', ['10.4Hz'], '1H', 2.98, 2.98), ('d', ['6.5Hz'], '3H', 1.19, 1.19)] | 16 | 6 | 16 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccccc1)(c1ccccc1)C(C)CCl | 11 | 11 | [0.16624817 0.63046881 0.27505511 0.67734381] | [0.30543268 0.62148439 0.84781045 0.69179689] | 13C NMR | 101 MHz | CDCl3 | 140.2, 139.9, 128.6, 128.5, 128.0, 127.9, 127.7, 75.8, 47.8, 43.9, 14.4 | null | [(140.2, None, None), (139.9, None, None), (128.6, None, None), (128.5, None, None), (128.0, None, None), (127.9, None, None), (127.7, None, None), (75.8, None, None), (47.8, None, None), (43.9, None, None), (14.4, None, None)] | 16 | 8 | 11 |
10.1039_d1cc01751a | N(=[N+]=[N-])C(CCCl)c1cc2ccccc2o1 | 12 | 12 | [0.1557541 0.34609376 0.31647907 0.40742188] | [0.3424381 0.34375004 0.84836274 0.41328126] | 1H NMR | 400 MHz | CDCl3 | 7.57 (d, J = 7.7, 1H), 7.49 (d, J = 8.3 Hz, 1H), 7.32 (td, J = 8.3, 7.8, 1.4 Hz, 1H), 7.28-7.22 (m, 1H), 6.74 (s, 1H), 4.90 (dd, J = 7.9, 6.5 Hz, 1H), 3.73 (ddd, J = 11.2, 7.6, 5.8 Hz, 1H), 3.60 (dt, J = 11.3, 5.7 Hz, 1H), 2.37 (dtd, J = 7.8, 5.8, 2.1 Hz, 2H) | null | [('d', "['7.7Hz']", '1H', 7.57, 7.57), ('d', ['8.3Hz'], '1H', 7.49, 7.49), ('td', ['8.3Hz', '7.8Hz', '1.4Hz'], '1H', 7.32, 7.32), ('m', [], '1H', 7.28, 7.22), ('s', [], '1H', 6.74, 6.74), ('dd', ['7.9Hz', '6.5Hz'], '1H', 4.9, 4.9), ('ddd', ['11.2Hz', '7.6Hz', '5.8Hz'], '1H', 3.73, 3.73), ('dt', ['11.3Hz', '5.7Hz'], '1H... | 10 | 8 | 10 |
10.1039_d1cc01751a | N(=[N+]=[N-])C(CCCl)c1cc2ccccc2o1 | 12 | 12 | [0.1557541 0.34609376 0.31647907 0.40742188] | [0.3424381 0.34375004 0.84836274 0.41328126] | 13C NMR | 101 MHz | CDCl3 | 155.2, 153.7, 127.6, 125.1, 123.3, 121.5, 111.6, 105.4, 56.5, 41.1, 35.4 | null | [(155.2, None, None), (153.7, None, None), (127.6, None, None), (125.1, None, None), (123.3, None, None), (121.5, None, None), (111.6, None, None), (105.4, None, None), (56.5, None, None), (41.1, None, None), (35.4, None, None)] | 11 | 11 | 11 |
10.1039_d1cc01751a | N(C(CCCl)c1csc2ccccc12)=[N+]=[N-] | 12 | 12 | [0.16044882 0.60468754 0.31758373 0.65468751] | [0.34464739 0.59375004 0.84836274 0.66328129] | 1H NMR | 400 MHz | CDCl3 | 7.98-7.84 (m, 2H), 7.50-7.37 (m, 3H), 5.19 (dd, J = 8.7, 5.6 Hz, 1H), 3.77 (ddd, J = 11.1, 8.3, 5.2 Hz, 1H), 3.60 (dt, J = 11.1, 5.5 Hz, 1H), 2.44-2.28 (m, 2H) | null | [('m', [], '2H', 7.98, 7.84), ('m', [], '3H', 7.5, 7.37), ('dd', ['8.7Hz', '5.6Hz'], '1H', 5.19, 5.19), ('ddd', ['11.1Hz', '8.3Hz', '5.2Hz'], '1H', 3.77, 3.77), ('dt', ['11.1Hz', '5.5Hz'], '1H', 3.6, 3.6), ('m', [], '2H', 2.44, 2.28)] | 10 | 8 | 10 |
10.1039_d1cc01751a | N(C(CCCl)c1csc2ccccc12)=[N+]=[N-] | 12 | 12 | [0.16044882 0.60468754 0.31758373 0.65468751] | [0.34464739 0.59375004 0.84836274 0.66328129] | 13C NMR | 101 MHz | CDCl3 | 141.1, 136.9, 133.5, 125.1, 124.6, 124.4, 123.3, 122.1, 58.0, 41.6, 37.4 | null | [(141.1, None, None), (136.9, None, None), (133.5, None, None), (125.1, None, None), (124.6, None, None), (124.4, None, None), (123.3, None, None), (122.1, None, None), (58.0, None, None), (41.6, None, None), (37.4, None, None)] | 11 | 11 | 11 |
10.1039_d1cc01751a | [N-]=[N+]=NC(CCCl)c1cc2c(cccc2)nc1 | 12 | 12 | [0.15906802 0.82265626 0.32807778 0.87734376] | [0.35735072 0.81562504 0.84891508 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 8.90 (d, J = 2.2 Hz, 1H), 8.17-8.09 (m, 2H), 7.85 (dd, J = 8.2, 1.4 Hz, 1H), 7.80-7.70 (m, 1H), 7.59 (t, J = 7.5 Hz, 1H), 5.01 (dd, J = 8.9, 5.5 Hz, 1H), 3.74 (ddd, J = 11.2, 8.4, 4.8 Hz, 1H), 3.53 (dt, J = 11.2, 5.6 Hz, 1H), 2.35 (ddt, J = 14.5, 9.0, 5.4 Hz, 1H), 2.24-2.13 (m, 1H) | null | [('d', ['2.2Hz'], '1H', 8.9, 8.9), ('m', [], '2H', 8.17, 8.09), ('dd', ['8.2Hz', '1.4Hz'], '1H', 7.85, 7.85), ('m', [], '1H', 7.8, 7.7), ('t', ['7.5Hz'], '1H', 7.59, 7.59), ('dd', ['8.9Hz', '5.5Hz'], '1H', 5.01, 5.01), ('ddd', ['11.2Hz', '8.4Hz', '4.8Hz'], '1H', 3.74, 3.74), ('dt', ['11.2Hz', '5.6Hz'], '1H', 3.53, 3.53... | 11 | 9 | 11 |
10.1039_d1cc01751a | [N-]=[N+]=NC(CCCl)c1cc2c(cccc2)nc1 | 12 | 12 | [0.15906802 0.82265626 0.32807778 0.87734376] | [0.35735072 0.81562504 0.84891508 0.88593754] | 13C NMR | 101 MHz | CDCl3 | 149.4, 148.2, 134.2, 131.6, 130.2, 129.5, 128.0, 127.6, 127.5, 61.1, 41.2, 38.9 | null | [(149.4, None, None), (148.2, None, None), (134.2, None, None), (131.6, None, None), (130.2, None, None), (129.5, None, None), (128.0, None, None), (127.6, None, None), (127.5, None, None), (61.1, None, None), (41.2, None, None), (38.9, None, None)] | 12 | 12 | 12 |
10.1039_d1cc01751a | [N-]=[N+]=NC(C)(CCc1ccccc1)CCCl | 13 | 13 | [0.16017266 0.26835939 0.32752546 0.31835938] | [0.3567984 0.26054689 0.84836274 0.33007812] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.28 (m, 2H), 7.25-7.17 (m, 3H), 3.61 (t, J = 8.0 Hz, 2H), 2.75-2.64 (m, 2H), 2.17-1.99 (m, 2H), 1.92-1.79 (m, 2H), 1.38 (s, 3H) | null | [('m', [], '2H', 7.34, 7.28), ('m', [], '3H', 7.25, 7.17), ('t', ['8.0Hz'], '2H', 3.61, 3.61), ('m', [], '2H', 2.75, 2.64), ('m', [], '2H', 2.17, 1.99), ('m', [], '2H', 1.92, 1.79), ('s', [], '3H', 1.38, 1.38)] | 16 | 8 | 16 |
10.1039_d1cc01751a | [N-]=[N+]=NC(C)(CCc1ccccc1)CCCl | 13 | 13 | [0.16017266 0.26835939 0.32752546 0.31835938] | [0.3567984 0.26054689 0.84836274 0.33007812] | 13C NMR | 101 MHz | CDCl3 | 141.3, 128.7, 128.4, 126.3, 63.2, 42.5, 41.9, 39.7, 30.5, 23.4 | null | [(141.3, None, None), (128.7, None, None), (128.4, None, None), (126.3, None, None), (63.2, None, None), (42.5, None, None), (41.9, None, None), (39.7, None, None), (30.5, None, None), (23.4, None, None)] | 12 | 10 | 10 |
10.1039_d1cc01751a | N(=[N+]=[N-])C1(CCC(C2C=CC=CC=2)CC1)CCCl | 13 | 13 | [0.16182962 0.47812502 0.32697315 0.55000004] | [0.34906593 0.48281251 0.84946742 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.29 (m, 2H), 7.25-7.18 (m, 3H), 3.72-3.58 (m, 2H), 2.66-2.45 (m, 1H), 2.22-2.08 (m, 2H), 1.97-1.87 (m, 2H), 1.86-1.64 (m, 4H), 1.63-1.45 (m, 2H) | null | [('m', [], '2H', 7.37, 7.29), ('m', [], '3H', 7.25, 7.18), ('m', [], '2H', 3.72, 3.58), ('m', [], '1H', 2.66, 2.45), ('m', [], '2H', 2.22, 2.08), ('m', [], '2H', 1.97, 1.87), ('m', [], '4H', 1.86, 1.64), ('m', [], '2H', 1.63, 1.45)] | 18 | 8 | 18 |
10.1039_d1cc01751a | COC1C=CC(C(CCCl)OC)=CC=1 | 13 | 13 | [0.1543733 0.73593756 0.33139171 0.79375003] | [0.35596992 0.73359379 0.84836274 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.19 (m, 2H), 6.96-6.86 (m, 2H), 4.31 (dd, J = 8.2, 5.1 Hz, 1H), 3.81 (s, 3H), 3.64-3.73 (m, 1H), 3.48 (dddd, J = 11.9, 7.0, 4.3, 1.2 Hz, 1H), 3.20 (s, 3H), 2.31-2.17 (m, 1H), 2.05-1.93 (m, 1H) | null | [('m', [], '2H', 7.3, 7.19), ('m', [], '2H', 6.96, 6.86), ('dd', ['8.2Hz', '5.1Hz'], '1H', 4.31, 4.31), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 3.73, 3.64), ('dddd', ['11.9Hz', '7.0Hz', '4.3Hz', '1.2Hz'], '1H', 3.48, 3.48), ('s', [], '3H', 3.2, 3.2), ('m', [], '1H', 2.31, 2.17), ('m', [], '1H', 2.05, 1.93)] | 15 | 7 | 15 |
10.1039_d1cc01751a | COC1C=CC(C(CCCl)OC)=CC=1 | 13 | 13 | [0.1543733 0.73593756 0.33139171 0.79375003] | [0.35596992 0.73359379 0.84836274 0.80234381] | 13C NMR | 101 MHz | CDCl3 | 159.4, 133.1, 128.0, 114.1, 80.1, 56.6, 55.4, 41.9, 40.9 | null | [(159.4, None, None), (133.1, None, None), (128.0, None, None), (114.1, None, None), (80.1, None, None), (56.6, None, None), (55.4, None, None), (41.9, None, None), (40.9, None, None)] | 11 | 9 | 9 |
10.1039_d1cc01751a | COC1C=CC(C(CCCl)OCC)=CC=1 | 14 | 14 | [0.15603027 0.12714844 0.33166786 0.18476563] | [0.35707457 0.12167969 0.84725811 0.19140627] | 1H NMR | 500 MHz | CDCl3 | 7.28-7.21 (m, 2H), 6.93-6.85 (m, 2H), 4.43 (dd, J = 8.4, 5.0 Hz,1H), 3.81 (s, 3H), 3.71 (ddd, J = 10.8, 8.1, 5.6 Hz, 1H), 3.54-3.47 (m, 1H), 3.35 (ddq, J = 36.5, 9.3, 7.0 Hz, 2H), 2.29-2.17 (m, 1H), 1.98 (ddt, J = 11.0, 8.1, 5.8 Hz, 1H), 1.17 (t, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 7.28, 7.21), ('m', [], '2H', 6.93, 6.85), ('dd', ['8.4Hz', '5.0Hz'], '1H', 4.43, 4.43), ('s', [], '3H', 3.81, 3.81), ('ddd', ['10.8Hz', '8.1Hz', '5.6Hz'], '1H', 3.71, 3.71), ('m', [], '1H', 3.54, 3.47), ('ddq', ['36.5Hz', '9.3Hz', '7.0Hz'], '2H', 3.35, 3.35), ('m', [], '1H', 2.29, 2.17), ('ddt', ['11.0... | 17 | 8 | 17 |
10.1039_d1cc01751a | CC(C)OC(c1ccc(OC)cc1)CCCl | 14 | 14 | [0.1543733 0.40820316 0.3308394 0.46601563] | [0.35762689 0.3998047 0.84836274 0.46875004] | 1H NMR | 500 MHz | CDCl3 | 7.33-7.21 (m, 2H), 6.94-6.84 (m, 2H), 4.55 (dd, J = 9.0, 4.4 Hz, 1H), 3.81 (s, 3H), 3.71 (ddd, J = 10.8, 8.7, 5.3 Hz, 1H), 3.57-3.45 (m, 2H), 2.16 (ddt, J = 14.3, 8.9, 5.3 Hz, 1H), 1.94 (dddd, J = 14.4, 8.6, 5.7, 4.4 Hz, 1H), 1.16 (d, J = 6.0 Hz, 3H), 1.06 (d, J = 6.2 Hz, 3H) | null | [('m', [], '2H', 7.33, 7.21), ('m', [], '2H', 6.94, 6.84), ('dd', ['9.0Hz', '4.4Hz'], '1H', 4.55, 4.55), ('s', [], '3H', 3.81, 3.81), ('ddd', ['10.8Hz', '8.7Hz', '5.3Hz'], '1H', 3.71, 3.71), ('m', [], '2H', 3.57, 3.45), ('ddt', ['14.3Hz', '8.9Hz', '5.3Hz'], '1H', 2.16, 2.16), ('dddd', ['14.4Hz', '8.6Hz', '5.7Hz', '4.4H... | 19 | 8 | 19 |
10.1039_d1cc01751a | CC(C)OC(c1ccc(OC)cc1)CCCl | 14 | 14 | [0.1543733 0.40820316 0.3308394 0.46601563] | [0.35762689 0.3998047 0.84836274 0.46875004] | 13C NMR | 126 MHz | CDCl3 | 159.2, 134.9, 127.8, 114.0, 75.2, 69.0, 55.4, 42.1, 41.6, 23.6, 21.4 | null | [(159.2, None, None), (134.9, None, None), (127.8, None, None), (114.0, None, None), (75.2, None, None), (69.0, None, None), (55.4, None, None), (42.1, None, None), (41.6, None, None), (23.6, None, None), (21.4, None, None)] | 13 | 10 | 11 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccccc1)C/C=C(\CCCl)c1ccccc1 | 17 | 17 | [0.16044882 0.56718753 0.32338307 0.61562501] | [0.14802163 0.55625002 0.84836274 0.82031257] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.26 (m, 9.2H), 7.24-7.19 (m, 0.4H), 7.06-7.01 (m, 0.4H), 5.76 (t, J = 7.4 Hz, 0.8H), 5.57 (t, J = 7.3 Hz, 0.2H), 4.64 (dd, J = 7.7, 6.5 Hz, 0.8H), 4.48 (t, J = 7.1 Hz, 0.2H), 3.46-3.26 (m, 2.0H), 2.92 (t, J = 7.4 Hz, 1.6H), 2.85-2.64 (m, 2.0H), 2.55-2.38 (m, 0.4H) | null | [('m', [], '9.2H', 7.48, 7.26), ('m', [], '0.4H', 7.24, 7.19), ('m', [], '0.4H', 7.06, 7.01), ('t', ['7.4Hz'], '0.8H', 5.76, 5.76), ('t', ['7.3Hz'], '0.2H', 5.57, 5.57), ('dd', ['7.7Hz', '6.5Hz'], '0.8H', 4.64, 4.64), ('t', ['7.1Hz'], '0.2H', 4.48, 4.48), ('m', [], '2H', 3.46, 3.26), ('t', ['7.4Hz'], '1.6H', 2.92, 2.92... | 18 | 11 | 18 |
10.1039_d1cc01751a | c1ccc(-c2ccc(C(CCCl)n3cc(-c4ccccc4)nn3)cc2)cc1 | 19 | 19 | [0.15851569 0.43906252 0.31509827 0.53125004] | [0.34326659 0.43593751 0.84725811 0.53437504] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.75 (m, 3H), 7.59 (dd, J = 17.4, 7.6 Hz, 4H), 7.51-7.28 (m, 8H), 5.93 (dd, J = 8.7, 6.3 Hz, 1H), 3.59 (t, J = 6.0 Hz, 2H), 3.23-3.08 (m, 1H), 2.83-2.68 (m, 1H) | null | [('m', [], '3H', 7.88, 7.75), ('dd', ['17.4Hz', '7.6Hz'], '4H', 7.59, 7.59), ('m', [], '8H', 7.51, 7.28), ('dd', ['8.7Hz', '6.3Hz'], '1H', 5.93, 5.93), ('t', ['6.0Hz'], '2H', 3.59, 3.59), ('m', [], '1H', 3.23, 3.08), ('m', [], '1H', 2.83, 2.68)] | 20 | 12 | 20 |
10.1039_d1cc01751a | c1ccc(-c2ccc(C(CCCl)n3cc(-c4ccccc4)nn3)cc2)cc1 | 19 | 19 | [0.15851569 0.43906252 0.31509827 0.53125004] | [0.34326659 0.43593751 0.84725811 0.53437504] | 13C NMR | 101 MHz | CDCl3 | 148.0, 142.0, 140.3, 137.1, 130.5, 129.0, 129.0, 128.4, 128.0, 127.8, 127.5, 127.2, 125.8, 120.0, 62.0, 41.4, 37.9 | null | [(148.0, None, None), (142.0, None, None), (140.3, None, None), (137.1, None, None), (130.5, None, None), (129.0, None, None), (129.0, None, None), (128.4, None, None), (128.0, None, None), (127.8, None, None), (127.5, None, None), (127.2, None, None), (125.8, None, None), (120.0, None, None), (62.0, None, None), (41.4... | 23 | 17 | 17 |
10.1039_d1cc01751a | c1ccc(-c2ccc(C(CCO)n3cc(-c4ccccc4)nn3)cc2)cc1 | 20 | 20 | [0.15989649 0.20507814 0.32062147 0.29726564] | [0.34685664 0.2046875 0.84836274 0.30234377] | 1H NMR | 400 MHz | CDCl3 | 7.84 (s, 1H), 7.81-7.78 (m, 2H), 7.61-7.55 (m, 4H), 7.48-7.41 (m, 6H), 7.39-7.33 (m, 2H), 4.83-4.69 (m, 2H), 4.62 (dt, J = 13.8, 6.1 Hz, 1H), 2.53-2.38 (m, 2H) | null | [('s', [], '1H', 7.84, 7.84), ('m', [], '2H', 7.81, 7.78), ('m', [], '4H', 7.61, 7.55), ('m', [], '6H', 7.48, 7.41), ('m', [], '2H', 7.39, 7.33), ('m', [], '2H', 4.83, 4.69), ('dt', ['13.8Hz', '6.1Hz'], '1H', 4.62, 4.62), ('m', [], '2H', 2.53, 2.38)] | 21 | 13 | 20 |
10.1039_d1cc01751a | c1ccc(-c2ccc(C(CCO)n3cc(-c4ccccc4)nn3)cc2)cc1 | 20 | 20 | [0.15989649 0.20507814 0.32062147 0.29726564] | [0.34685664 0.2046875 0.84836274 0.30234377] | 13C NMR | 101 MHz | CDCl3 | 147.8, 142.8, 140.8, 140.7, 131.0, 130.3, 129.0, 128.9, 128.6, 127.4, 127.4, 127.2, 126.3, 126.0, 71.2, 52.0, 38.8 | null | [(147.8, None, None), (142.8, None, None), (140.8, None, None), (140.7, None, None), (131.0, None, None), (130.3, None, None), (129.0, None, None), (128.9, None, None), (128.6, None, None), (127.4, None, None), (127.4, None, None), (127.2, None, None), (126.3, None, None), (126.0, None, None), (71.2, None, None), (52.0... | 23 | 17 | 17 |
10.1039_d1cc01751a | CC(=O)OCCC(N=[N+]=[N-])c1ccc(-c2ccccc2)cc1 | 21 | 21 | [0.16348657 0.47812502 0.33194403 0.53437504] | [0.14802163 0.47343753 0.84836274 0.65390631] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.58 (m, 4H), 7.51-7.35 (m, 5H), 4.66 (t, J = 7.3 Hz, 1H), 4.27-4.07 (m, 2H), 2.26-2.02 (m, 2H), 2.06 (s, 3H) | null | [('m', [], '4H', 7.67, 7.58), ('m', [], '5H', 7.51, 7.35), ('t', ['7.3Hz'], '1H', 4.66, 4.66), ('m', [], '2H', 4.27, 4.07), ('m', [], '2H', 2.26, 2.02), ('s', [], '3H', 2.06, 2.06)] | 17 | 9 | 17 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(-c2ccccc2)cc1)CCN=[N+]=[N-] | 22 | 22 | [0.15547794 0.61796878 0.31316516 0.67734381] | [0.1474693 0.61250004 0.85001971 0.82031257] | 1H NMR | 400 MHz | CDCl3 | 7.68-7.58 (m, 4H), 7.50-7.44 (m, 2H), 7.42-7.35 (m, 3H), 4.67 (dd, J = 8.6, 5.9 Hz, 1H), 3.48 (ddd, J = 12.4, 7.7, 6.0 Hz, 1H), 3.37 (dt, J = 12.4, 6.2 Hz, 1H), 2.09 (ddt, J = 14.7, 8.7, 6.1 Hz, 1H), 1.98 (ddt, J = 14.0, 7.7, 6.2 Hz, 1H) | null | [('m', [], '4H', 7.68, 7.58), ('m', [], '2H', 7.5, 7.44), ('m', [], '3H', 7.42, 7.35), ('dd', ['8.6Hz', '5.9Hz'], '1H', 4.67, 4.67), ('ddd', ['12.4Hz', '7.7Hz', '6.0Hz'], '1H', 3.48, 3.48), ('dt', ['12.4Hz', '6.2Hz'], '1H', 3.37, 3.37), ('ddt', ['14.7Hz', '8.7Hz', '6.1Hz'], '1H', 2.09, 2.09), ('ddt', ['14.0Hz', '7.7Hz'... | 14 | 8 | 14 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(-c2ccccc2)cc1)CCN=[N+]=[N-] | 22 | 22 | [0.15547794 0.61796878 0.31316516 0.67734381] | [0.1474693 0.61250004 0.85001971 0.82031257] | 13C NMR | 101 MHz | CDCl3 | 141.7, 140.5, 137.7, 129.0, 127.8, 127.7, 127.4, 127.2, 63.1, 48.3, 35.6 | null | [(141.7, None, None), (140.5, None, None), (137.7, None, None), (129.0, None, None), (127.8, None, None), (127.7, None, None), (127.4, None, None), (127.2, None, None), (63.1, None, None), (48.3, None, None), (35.6, None, None)] | 15 | 11 | 11 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(-c2ccccc2)cc1)CCN1C(=O)c2c(cccc2)C1=O | 23 | 23 | [0.15796338 0.39414065 0.37281567 0.45351564] | [0.39628925 0.38945315 0.84725811 0.4605469 ] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.77 (m, 2H), 7.70-7.63 (m, 2H), 7.59-7.50 (m, 4H), 7.47-7.30 (m, 5H), 4.58 (t, J = 7.2 Hz, 1H), 3.83 (t, J = 6.8 Hz, 2H), 2.29-2.14 (m, 2H) | null | [('m', [], '2H', 7.85, 7.77), ('m', [], '2H', 7.7, 7.63), ('m', [], '4H', 7.59, 7.5), ('m', [], '5H', 7.47, 7.3), ('t', ['7.2Hz'], '1H', 4.58, 4.58), ('t', ['6.8Hz'], '2H', 3.83, 3.83), ('m', [], '2H', 2.29, 2.14)] | 18 | 10 | 18 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(-c2ccccc2)cc1)CCN1C(=O)c2c(cccc2)C1=O | 23 | 23 | [0.15796338 0.39414065 0.37281567 0.45351564] | [0.39628925 0.38945315 0.84725811 0.4605469 ] | 13C NMR | 101 MHz | CDCl3 | 168.3, 141.4, 140.3, 137.6, 134.0, 132.0, 128.8, 127.6, 127.5, 127.4, 127.1, 123.2, 63.9, 35.3, 34.5 | null | [(168.3, None, None), (141.4, None, None), (140.3, None, None), (137.6, None, None), (134.0, None, None), (132.0, None, None), (128.8, None, None), (127.6, None, None), (127.5, None, None), (127.4, None, None), (127.1, None, None), (123.2, None, None), (63.9, None, None), (35.3, None, None), (34.5, None, None)] | 23 | 15 | 15 |
10.1039_d1cc01751a | [N-]=[N+]=NC(CCN=C=S)c1ccc(-c2ccccc2)cc1 | 24 | 24 | [0.16265809 0.10253907 0.33553411 0.15878907] | [0.36066463 0.09384766 0.84891508 0.1629883 ] | 1H NMR | 400 MHz | CDCl3 | 7.71-7.58 (m, 4H), 7.53-7.35 (m, 5H), 4.74 (dd, J = 8.8, 5.4 Hz, 1H), 3.11-2.96 (m, 2H), 2.40-2.17 (m, 2H) | null | [('m', [], '4H', 7.71, 7.58), ('m', [], '5H', 7.53, 7.35), ('dd', ['8.8Hz', '5.4Hz'], '1H', 4.74, 4.74), ('m', [], '2H', 3.11, 2.96), ('m', [], '2H', 2.4, 2.17)] | 14 | 8 | 14 |
10.1039_d1cc01751a | [N-]=[N+]=NC(CCN=C=S)c1ccc(-c2ccccc2)cc1 | 24 | 24 | [0.16265809 0.10253907 0.33553411 0.15878907] | [0.36066463 0.09384766 0.84891508 0.1629883 ] | 13C NMR | 101 MHz | CDCl3 | 141.9, 140.3, 136.9, 129.0, 127.9, 127.8, 127.4, 127.2, 111.7, 63.7, 36.4, 30.5 | null | [(141.9, None, None), (140.3, None, None), (136.9, None, None), (129.0, None, None), (127.9, None, None), (127.8, None, None), (127.4, None, None), (127.2, None, None), (111.7, None, None), (63.7, None, None), (36.4, None, None), (30.5, None, None)] | 16 | 12 | 12 |
10.1039_d1cc01751a | CC(C)(C)OC(=O)NC(c1ccc(-c2ccccc2)cc1)CCCl | 25 | 25 | [0.16155346 0.35000001 0.31647907 0.40625004] | [0.3438189 0.3433594 0.84725811 0.41328126] | 1H NMR | 400 MHz | DMSO-d6 | 7.72-7.51 (m, 5H), 7.45 (t, J = 7.6 Hz, 2H), 7.41-7.31 (m, 3H), 4.72 (dd, J = 8.3, 7.9 Hz, 1H), 3.73-3.60 (m, 1H), 3.60-3.46(m, 1H), 2.23-1.95 (m, 2H), 1.37 (s, 9H) | null | [('m', [], '5H', 7.72, 7.51), ('t', ['7.6Hz'], '2H', 7.45, 7.45), ('m', [], '3H', 7.41, 7.31), ('dd', ['8.3Hz', '7.9Hz'], '1H', 4.72, 4.72), ('m', [], '1H', 3.73, 3.6), ('m', [], '1H', 3.6, 3.46), ('m', [], '2H', 2.23, 1.95), ('s', [], '9H', 1.37, 1.37)] | 24 | 10 | 24 |
10.1039_d1cc01751a | CC(C)(C)OC(=O)NC(c1ccc(-c2ccccc2)cc1)CCCl | 25 | 25 | [0.16155346 0.35000001 0.31647907 0.40625004] | [0.3438189 0.3433594 0.84725811 0.41328126] | 13C NMR | 101 MHz | DMSO-d6 | 155.0, 142.5, 139.9, 138.8, 128.9, 127.3, 126.9, 126.7, 126.6, 77.9, 51.4, 42.3, 38.9, 28.2 | null | [(155.0, None, None), (142.5, None, None), (139.9, None, None), (138.8, None, None), (128.9, None, None), (127.3, None, None), (126.9, None, None), (126.7, None, None), (126.6, None, None), (77.9, None, None), (51.4, None, None), (42.3, None, None), (38.9, None, None), (28.2, None, None)] | 20 | 14 | 14 |
10.1039_d1cc01751a | CC(=O)c1ccc(CCC(NC(=O)OC(C)(C)C)c2ccc(-c3ccccc3)cc2)cc1 | 26 | 26 | [0.16472929 0.31757813 0.37999581 0.37382815] | [0.40319325 0.3152344 0.84836274 0.38632815] | 1H NMR | 400 MHz | CDCl3 | 7.91-7.86 (m, 2H), 7.62-7.53 (m, 4H), 7.47-7.41 (m, 2H), 7.37-7.32 (m, 3H), 7.29-7.25 (m, 2H), 4.92 (d, J = 8.2 Hz, 1H), 4.72 (s, 1H), 2.81-2.62 (m, 2H), 2.58 (s, 3H), 2.25-2.03 (m, 2H), 1.44 (s, 9H) | null | [('m', [], '2H', 7.91, 7.86), ('m', [], '4H', 7.62, 7.53), ('m', [], '2H', 7.47, 7.41), ('m', [], '3H', 7.37, 7.32), ('m', [], '2H', 7.29, 7.25), ('d', ['8.2Hz'], '1H', 4.92, 4.92), ('s', [], '1H', 4.72, 4.72), ('m', [], '2H', 2.81, 2.62), ('s', [], '3H', 2.58, 2.58), ('m', [], '2H', 2.25, 2.03), ('s', [], '9H', 1.44, ... | 31 | 13 | 31 |
10.1039_d4qo00735b | Cc1cccc(C#Cc2ccccc2C(=O)C=S(C)(C)=O)c1 | 2 | 2 | [0.15133554 0.37753908 0.30018566 0.49921879] | [0.14802163 0.51015626 0.84836274 0.66328129] | 13C NMR | 100 MHz | CDCl3 | 182.6, 142.4, 138.1, 133.1, 131.9, 129.3, 129.2, 128.4, 128.3, 127.8, 123.2, 120.4, 94.0, 88.9, 72.4, 42.2, 21.3 | null | [(182.6, None, None), (142.4, None, None), (138.1, None, None), (133.1, None, None), (131.9, None, None), (129.3, None, None), (129.2, None, None), (128.4, None, None), (128.3, None, None), (127.8, None, None), (123.2, None, None), (120.4, None, None), (94.0, None, None), (88.9, None, None), (72.4, None, None), (42.2, ... | 19 | 18 | 17 |
10.1039_d4qo00735b | C(C)c1ccc(C#Cc2ccccc2C(=O)C=S(C)(C)=O)cc1 | 2 | 2 | [0.15105939 0.70078131 0.33249634 0.80546878] | [0.14802163 0.81718753 0.84836274 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.71-7.66 (m, 1H), 7.52-7.47 (m, 1H), 7.41 (d, J = 7.6 Hz, 2H), 7.31-7.27 (m, 2H), 7.16-7.11 (m, 2H), 5.33 (s, 1H), 3.43 (s, 6H), 2.60 (q, J = 6.4 Hz, 2H), 1.20 (t, J = 7.6 Hz, 3H) | null | [('m', [], '1H', 7.71, 7.66), ('m', [], '1H', 7.52, 7.47), ('d', ['7.6Hz'], '2H', 7.41, 7.41), ('m', [], '2H', 7.31, 7.27), ('m', [], '2H', 7.16, 7.11), ('s', [], '1H', 5.33, 5.33), ('s', [], '6H', 3.43, 3.43), ('q', ['6.4Hz'], '2H', 2.6, 2.6), ('t', ['7.6Hz'], '3H', 1.2, 1.2)] | 20 | 10 | 20 |
10.1039_d4qo00735b | C(C)c1ccc(C#Cc2ccccc2C(=O)C=S(C)(C)=O)cc1 | 2 | 2 | [0.15105939 0.70078131 0.33249634 0.80546878] | [0.14802163 0.81718753 0.84836274 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 182.5, 144.8, 142.3, 133.0, 131.2, 129.1, 128.0, 128.0, 127.7, 120.4, 120.4, 94.0, 88.4, 72.8, 42.0, 28.7, 15.3 | null | [(182.5, None, None), (144.8, None, None), (142.3, None, None), (133.0, None, None), (131.2, None, None), (129.1, None, None), (128.0, None, None), (128.0, None, None), (127.7, None, None), (120.4, None, None), (120.4, None, None), (94.0, None, None), (88.4, None, None), (72.8, None, None), (42.0, None, None), (28.7, N... | 20 | 17 | 17 |
10.1039_d4qo00735b | CS(C)(=O)=CC(=O)c1ccccc1C#Cc1cccc(Cl)c1 | 3 | 3 | [0.15105939 0.20195314 0.30073797 0.3230469 ] | [0.14912627 0.33515626 0.84836274 0.48593752] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.70 (m, 1H), 7.56-7.53 (m, 1H), 7.51 (s, 1H), 7.41-7.34 (m, 3H), 7.31-7.27 (m, 2H), 5.22 (s, 1H), 3.52 (s, 6H) | null | [('m', [], '1H', 7.73, 7.7), ('m', [], '1H', 7.56, 7.53), ('s', [], '1H', 7.51, 7.51), ('m', [], '3H', 7.41, 7.34), ('m', [], '2H', 7.31, 7.27), ('s', [], '1H', 5.22, 5.22), ('s', [], '6H', 3.52, 3.52)] | 15 | 10 | 15 |
10.1039_d4qo00735b | CS(C)(=O)=CC(=O)c1ccccc1C#Cc1cccc(Cl)c1 | 3 | 3 | [0.15105939 0.20195314 0.30073797 0.3230469 ] | [0.14912627 0.33515626 0.84836274 0.48593752] | 13C NMR | 100 MHz | CDCl3 | 182.6, 142.7, 134.3, 133.4, 131.3, 129.8, 129.5, 129.4, 128.7, 128.7, 128.0, 125.3, 120.0, 92.3, 90.4, 72.0, 42.5 | null | [(182.6, None, None), (142.7, None, None), (134.3, None, None), (133.4, None, None), (131.3, None, None), (129.8, None, None), (129.5, None, None), (129.4, None, None), (128.7, None, None), (128.7, None, None), (128.0, None, None), (125.3, None, None), (120.0, None, None), (92.3, None, None), (90.4, None, None), (72.0,... | 18 | 17 | 17 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1 | 4 | 4 | [0.15147363 0.12187501 0.35900769 0.2341797 ] | [0.14802163 0.25078126 0.84891508 0.43203126] | 1H NMR | 400 MHz | DMSO-d6 | 8.04 (d, J = 8.0 Hz, 1H), 7.96 (d, J = 8.0 Hz, 1H), 7.92 (d, J = 8.4 Hz, 2H), 7.84 (d, J = 8.0 Hz, 2H), 7.68 (t, J = 7.2 Hz, 1H), 7.55 (t, J = 7.2 Hz, 1H), 7.39 (d, J = 8.0 Hz, 2H), 7.30 (d, J = 8.0 Hz, 2H), 6.96 (s, 1H), 6.76 (s, 1H), 2.37 (s, 3H), 2.33 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.04, 8.04), ('d', ['8.0Hz'], '1H', 7.96, 7.96), ('d', ['8.4Hz'], '2H', 7.92, 7.92), ('d', ['8.0Hz'], '2H', 7.84, 7.84), ('t', ['7.2Hz'], '1H', 7.68, 7.68), ('t', ['7.2Hz'], '1H', 7.55, 7.55), ('d', ['8.0Hz'], '2H', 7.39, 7.39), ('d', ['8.0Hz'], '2H', 7.3, 7.3), ('s', [], '1H', 6.96, 6.96), ('s'... | 20 | 12 | 20 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1 | 4 | 4 | [0.15147363 0.12187501 0.35900769 0.2341797 ] | [0.14802163 0.25078126 0.84891508 0.43203126] | 13C NMR | 100 MHz | DMSO-d6 | 159.1, 149.1, 143.7, 140.4, 137.6, 134.7, 132.8, 130.6, 129.9, 129.7, 129.6, 129.4, 126.2, 122.6, 120.3, 104.6, 99.1, 20.9, 20.9 | null | [(159.1, None, None), (149.1, None, None), (143.7, None, None), (140.4, None, None), (137.6, None, None), (134.7, None, None), (132.8, None, None), (130.6, None, None), (129.9, None, None), (129.7, None, None), (129.6, None, None), (129.4, None, None), (126.2, None, None), (122.6, None, None), (120.3, None, None), (104... | 24 | 20 | 19 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccccc3)c3ccccc23)cc1 | 5 | 5 | [0.15133554 0.47421877 0.33691491 0.58671878] | [0.14691699 0.60312502 0.84836274 0.75625001] | 1H NMR | 400 MHz | DMSO-d6 | 8.07-8.04 (m, 3H), 7.97 (d, J = 7.6 Hz, 1H), 7.83 (d, J = 8.0 Hz, 2H), 7.71-7.54 (m, 5H), 7.31 (d, J = 8.0 Hz, 2H), 7.01 (s, 1H), 6.77 (s, 1H), 2.38 (s, 3H) | null | [('m', [], '3H', 8.07, 8.04), ('d', ['7.6Hz'], '1H', 7.97, 7.97), ('d', ['8.0Hz'], '2H', 7.83, 7.83), ('m', [], '5H', 7.71, 7.54), ('d', ['8.0Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.01, 7.01), ('s', [], '1H', 6.77, 6.77), ('s', [], '3H', 2.38, 2.38)] | 18 | 12 | 18 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccccc3)c3ccccc23)cc1 | 5 | 5 | [0.15133554 0.47421877 0.33691491 0.58671878] | [0.14691699 0.60312502 0.84836274 0.75625001] | 13C NMR | 100 MHz | DMSO-d6 | 159.4, 149.0, 143.1, 137.6, 134.7, 133.2, 132.8, 130.6, 129.9, 129.6, 129.4, 129.3, 126.1, 122.6, 120.3, 104.7, 98.7, 20.9 | null | [(159.4, None, None), (149.0, None, None), (143.1, None, None), (137.6, None, None), (134.7, None, None), (133.2, None, None), (132.8, None, None), (130.6, None, None), (129.9, None, None), (129.6, None, None), (129.4, None, None), (129.3, None, None), (126.1, None, None), (122.6, None, None), (120.3, None, None), (104... | 23 | 19 | 18 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(F)cc3)c3ccccc23)cc1 | 6 | 6 | [0.1516117 0.09453125 0.34906593 0.20703127] | [0.1474693 0.22265627 0.84891508 0.43164066] | 1H NMR | 400 MHz | DMSO-d6 | 8.12-8.06 (m, 2H), 8.04 (d, J = 8.0 Hz, 1H), 7.98 (d, J = 8.0 Hz, 1H), 7.82 (d, J = 8.4 Hz, 2H), 7.70 (t, J = 7.6 Hz, 1H), 7.56 (t, J = 7.6 Hz, 1H), 7.48-7.42 (m, 2H), 7.31 (d, J = 8.0 Hz, 2H), 7.00 (s, 1H), 6.78 (s, 1H), 2.37 (s, 3H) | null | [('m', [], '2H', 8.12, 8.06), ('d', ['8.0Hz'], '1H', 8.04, 8.04), ('d', ['8.0Hz'], '1H', 7.98, 7.98), ('d', ['8.4Hz'], '2H', 7.82, 7.82), ('t', ['7.6Hz'], '1H', 7.7, 7.7), ('t', ['7.6Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.48, 7.42), ('d', ['8.0Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.0, 7.0), ('s', [], '1H', 6.78... | 17 | 11 | 17 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(F)cc3)c3ccccc23)cc1 | 6 | 6 | [0.1516117 0.09453125 0.34906593 0.20703127] | [0.1474693 0.22265627 0.84891508 0.43164066] | 13C NMR | 100 MHz | DMSO-d6 | 164.6 (d, J = 251.9 Hz), 159.5, 149.0, 139.6, 139.6, 137.7, 134.8, 132.9, 130.6, 129.9, 129.6, 129.4 (d, J = 5.9 Hz), 129.1 (d, J = 9.8 Hz), 122.7, 120.3, 116.6 (d, J = 22.9 Hz), 104.8, 98.4, 20.9 | null | [(164.6, 'd', 251.9), (159.5, None, None), (149.0, None, None), (139.6, None, None), (139.6, None, None), (137.7, None, None), (134.8, None, None), (132.9, None, None), (130.6, None, None), (129.9, None, None), (129.6, None, None), (129.4, 'd', 5.9), (129.1, 'd', 9.8), (122.7, None, None), (120.3, None, None), (116.6, ... | 23 | 19 | 19 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)cc1 | 6 | 6 | [0.15133554 0.50078128 0.35293218 0.61484381] | [0.14857395 0.63125001 0.84891508 0.81093751] | 1H NMR | 400 MHz | DMSO-d6 | 8.07-8.01 (m, 3H), 7.98 (d, J = 8.0 Hz, 1H), 7.80 (d, J = 8.4 Hz, 2H), 7.73-7.67 (m, 3H), 7.57 (t, J = 7.6 Hz, 1H), 7.31 (d, J = 8.0 Hz, 2H), 7.01 (s, 1H), 6.79 (s, 1H), 2.37 (s, 3H) | null | [('m', [], '3H', 8.07, 8.01), ('d', ['8.0Hz'], '1H', 7.98, 7.98), ('d', ['8.4Hz'], '2H', 7.8, 7.8), ('m', [], '3H', 7.73, 7.67), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.01, 7.01), ('s', [], '1H', 6.79, 6.79), ('s', [], '3H', 2.37, 2.37)] | 17 | 11 | 17 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)cc1 | 6 | 6 | [0.15133554 0.50078128 0.35293218 0.61484381] | [0.14857395 0.63125001 0.84891508 0.81093751] | 13C NMR | 100 MHz | DMSO-d6 | 159.8, 149.0, 142.0, 138.1, 137.7, 134.8, 133.0, 130.5, 129.9, 129.5, 129.4, 129.4, 128.0, 122.7, 120.4, 105.0, 98.0, 20.9 | null | [(159.8, None, None), (149.0, None, None), (142.0, None, None), (138.1, None, None), (137.7, None, None), (134.8, None, None), (133.0, None, None), (130.5, None, None), (129.9, None, None), (129.5, None, None), (129.4, None, None), (129.4, None, None), (128.0, None, None), (122.7, None, None), (120.4, None, None), (105... | 23 | 19 | 18 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)cc1 | 7 | 7 | [0.15133554 0.09448243 0.35624609 0.20703127] | [0.14802163 0.22226563 0.85001971 0.40429691] | 1H NMR | 400 MHz | DMSO-d6 | 8.05 (d, J = 7.6 Hz, 1H), 8.00-7.93 (m, 3H), 7.85-7.78 (m, 4H), 7.71 (t, J = 7.6 Hz, 1H), 7.57 (t, J = 7.6 Hz, 1H), 7.31 (d, J = 8.0 Hz, 2H), 7.00 (s, 1H), 6.79 (s, 1H), 2.37 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.05, 8.05), ('m', [], '3H', 8.0, 7.93), ('m', [], '4H', 7.85, 7.78), ('t', ['7.6Hz'], '1H', 7.71, 7.71), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.0, 7.0), ('s', [], '1H', 6.79, 6.79), ('s', [], '3H', 2.37, 2.37)] | 17 | 11 | 17 |
10.1039_d4qo00735b | Cc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)cc1 | 7 | 7 | [0.15133554 0.09448243 0.35624609 0.20703127] | [0.14802163 0.22226563 0.85001971 0.40429691] | 13C NMR | 100 MHz | DMSO-d6 | 159.8, 149.0, 142.4, 137.7, 134.8, 133.0, 132.5, 130.5, 129.9, 129.5, 129.4, 129.4, 128.1, 127.1, 122.7, 120.4, 105.0, 98.0, 20.9 | null | [(159.8, None, None), (149.0, None, None), (142.4, None, None), (137.7, None, None), (134.8, None, None), (133.0, None, None), (132.5, None, None), (130.5, None, None), (129.9, None, None), (129.5, None, None), (129.4, None, None), (129.4, None, None), (128.1, None, None), (127.1, None, None), (122.7, None, None), (120... | 23 | 19 | 19 |
10.1039_d4qo00735b | Cc1ccc(S(=O)(=O)/C=c2\o/c(=C\c3cccc(C)c3)c3ccccc23)cc1 | 7 | 7 | [0.15119747 0.44453126 0.35900769 0.57890628] | [0.1474693 0.59375004 0.84836274 0.77343757] | 1H NMR | 400 MHz | DMSO-d6 | 8.04 (d, J = 7.6 Hz, 1H), 7.98 (d, J = 7.2 Hz, 2H), 7.93 (d, J = 8.4 Hz, 2H), 7.69 (t, J = 7.6 Hz, 2H), 7.56 (t, J = 7.6 Hz, 1H), 7.40-7.35 (m, 3H), 7.18 (d, J = 7.6 Hz, 1H), 6.99 (s, 1H), 6.77 (s, 1H), 2.41 (s, 3H), 2.33 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.04, 8.04), ('d', ['7.2Hz'], '2H', 7.98, 7.98), ('d', ['8.4Hz'], '2H', 7.93, 7.93), ('t', ['7.6Hz'], '2H', 7.69, 7.69), ('t', ['7.6Hz'], '1H', 7.56, 7.56), ('m', [], '3H', 7.4, 7.35), ('d', ['7.6Hz'], '1H', 7.18, 7.18), ('s', [], '1H', 6.99, 6.99), ('s', [], '1H', 6.77, 6.77), ('s', [], '3H', 2... | 20 | 14 | 20 |
10.1039_d4qo00735b | Cc1ccc(S(=O)(=O)/C=c2\o/c(=C\c3cccc(C)c3)c3ccccc23)cc1 | 7 | 7 | [0.15119747 0.44453126 0.35900769 0.57890628] | [0.1474693 0.59375004 0.84836274 0.77343757] | 13C NMR | 100 MHz | DMSO-d6 | 159.1, 149.6, 143.9, 140.5, 137.9, 134.7, 133.4, 132.9, 130.1, 129.9, 129.8, 128.7, 128.7, 126.7, 126.1, 122.7, 120.5, 104.7, 99.4, 21.0, 21.0 | null | [(159.1, None, None), (149.6, None, None), (143.9, None, None), (140.5, None, None), (137.9, None, None), (134.7, None, None), (133.4, None, None), (132.9, None, None), (130.1, None, None), (129.9, None, None), (129.8, None, None), (128.7, None, None), (128.7, None, None), (126.7, None, None), (126.1, None, None), (122... | 24 | 22 | 21 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3cccc(C)c3)c3ccccc23)c1 | 8 | 8 | [0.15133554 0.09335938 0.34602818 0.22656252] | [0.1474693 0.24140626 0.85001971 0.45000003] | 1H NMR | 400 MHz | DMSO-d6 | 8.04 (d, J = 8.0 Hz, 1H), 7.97 (d, J = 7.6 Hz, 2H), 7.90 (s, 1H), 7.82 (d, J = 6.0 Hz, 1H), 7.69 (t, J = 7.8 Hz, 2H), 7.56 (t, J = 7.4 Hz, 1H), 7.48-7.42 (m, 2H), 7.38 (t, J = 7.6 Hz, 1H), 7.18 (d, J = 7.6 Hz, 1H), 7.00 (s, 1H), 6.77 (s, 1H), 2.41 (s, 3H), 2.23 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.04, 8.04), ('d', ['7.6Hz'], '2H', 7.97, 7.97), ('s', [], '1H', 7.9, 7.9), ('d', ['6.0Hz'], '1H', 7.82, 7.82), ('t', ['7.8Hz'], '2H', 7.69, 7.69), ('t', ['7.4Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.48, 7.42), ('t', ['7.6Hz'], '1H', 7.38, 7.38), ('d', ['7.6Hz'], '1H', 7.18, 7.18), ('s', [], '... | 20 | 16 | 20 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3cccc(C)c3)c3ccccc23)c1 | 8 | 8 | [0.15133554 0.09335938 0.34602818 0.22656252] | [0.1474693 0.24140626 0.85001971 0.45000003] | 13C NMR | 100 MHz | DMSO-d6 | 159.3, 149.6, 143.2, 139.0, 137.9, 134.6, 133.9, 133.4, 132.9, 130.1, 130.0, 129.7, 129.2, 128.7, 128.6, 126.7, 126.2, 123.3, 122.7, 120.5, 104.7, 99.2, 21.0, 20.6 | null | [(159.3, None, None), (149.6, None, None), (143.2, None, None), (139.0, None, None), (137.9, None, None), (134.6, None, None), (133.9, None, None), (133.4, None, None), (132.9, None, None), (130.1, None, None), (130.0, None, None), (129.7, None, None), (129.2, None, None), (128.7, None, None), (128.6, None, None), (126... | 24 | 24 | 24 |
10.1039_d4qo00735b | O(C)c1ccc(S(=O)(=O)/C=c2\o/c(=C\c3cccc(C)c3)c3ccccc23)cc1 | 8 | 8 | [0.15174978 0.51953129 0.37281567 0.65234375] | [0.1474693 0.66718754 0.84946742 0.84843753] | 1H NMR | 400 MHz | DMSO-d6 | 8.03 (d, J = 7.6 Hz, 1H), 8.01-7.94 (m, 4H), 7.69 (t, J = 7.8 Hz, 2H), 7.56 (t, J = 7.6 Hz, 1H), 7.38 (t, J = 7.6 Hz, 1H), 7.18 (d, J = 7.6 Hz, 1H), 7.09 (d, J = 8.8 Hz, 2H), 6.96 (s, 1H), 6.77 (s, 1H), 3.78 (s, 3H), 2.41 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.03, 8.03), ('m', [], '4H', 8.01, 7.94), ('t', ['7.8Hz'], '2H', 7.69, 7.69), ('t', ['7.6Hz'], '1H', 7.56, 7.56), ('t', ['7.6Hz'], '1H', 7.38, 7.38), ('d', ['7.6Hz'], '1H', 7.18, 7.18), ('d', ['8.8Hz'], '2H', 7.09, 7.09), ('s', [], '1H', 6.96, 6.96), ('s', [], '1H', 6.77, 6.77), ('s', [], '3H', ... | 20 | 14 | 20 |
10.1039_d4qo00735b | O(C)c1ccc(S(=O)(=O)/C=c2\o/c(=C\c3cccc(C)c3)c3ccccc23)cc1 | 8 | 8 | [0.15174978 0.51953129 0.37281567 0.65234375] | [0.1474693 0.66718754 0.84946742 0.84843753] | 13C NMR | 100 MHz | DMSO-d6 | 162.9, 158.6, 149.7, 137.9, 135.1, 134.6, 133.5, 132.8, 130.0, 129.9, 129.9, 128.7, 128.7, 128.2, 126.7, 122.6, 120.5, 114.6, 104.5, 99.8, 55.7, 21.0 | null | [(162.9, None, None), (158.6, None, None), (149.7, None, None), (137.9, None, None), (135.1, None, None), (134.6, None, None), (133.5, None, None), (132.8, None, None), (130.0, None, None), (129.9, None, None), (129.9, None, None), (128.7, None, None), (128.7, None, None), (128.2, None, None), (126.7, None, None), (122... | 24 | 22 | 22 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3ccccc3)c3ccccc23)c1 | 9 | 9 | [0.15105939 0.14746095 0.32144995 0.28183596] | [0.14691699 0.29726564 0.84836274 0.47890626] | 1H NMR | 400 MHz | DMSO-d6 | 8.05 (dd, J = 7.6, 2.4 Hz, 3H), 8.01-7.96 (m, 2H), 7.72-7.63 (m, 3H), 7.58 (dd, J = 13.0, 7.4 Hz, 3H), 7.37 (t, J = 7.6 Hz, 1H), 7.18 (d, J = 7.6 Hz, 1H), 7.02 (s, 1H), 6.78 (s, 1H), 2.40 (s, 3H) | null | [('dd', ['7.6Hz', '2.4Hz'], '3H', 8.05, 8.05), ('m', [], '2H', 8.01, 7.96), ('m', [], '3H', 7.72, 7.63), ('dd', ['13.0Hz', '7.4Hz'], '3H', 7.58, 7.58), ('t', ['7.6Hz'], '1H', 7.37, 7.37), ('d', ['7.6Hz'], '1H', 7.18, 7.18), ('s', [], '1H', 7.02, 7.02), ('s', [], '1H', 6.78, 6.78), ('s', [], '3H', 2.4, 2.4)] | 18 | 14 | 18 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3ccccc3)c3ccccc23)c1 | 9 | 9 | [0.15105939 0.14746095 0.32144995 0.28183596] | [0.14691699 0.29726564 0.84836274 0.47890626] | 13C NMR | 100 MHz | DMSO-d6 | 159.4, 149.6, 143.3, 137.9, 134.7, 133.4, 133.3, 132.9, 130.1, 130.0, 129.8, 129.4, 128.7, 128.7, 126.7, 126.0, 122.7, 120.5, 104.8, 98.9, 21.0 | null | [(159.4, None, None), (149.6, None, None), (143.3, None, None), (137.9, None, None), (134.7, None, None), (133.4, None, None), (133.3, None, None), (132.9, None, None), (130.1, None, None), (130.0, None, None), (129.8, None, None), (129.4, None, None), (128.7, None, None), (128.7, None, None), (126.7, None, None), (126... | 23 | 21 | 21 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)c1 | 9 | 9 | [0.15119747 0.54609379 0.35348449 0.68046878] | [0.14802163 0.69609378 0.84946742 0.87421879] | 1H NMR | 400 MHz | DMSO-d6 | 8.07-7.99 (m, 4H), 7.94 (s, 1H), 7.74-7.65 (m, 4H), 7.58 (t, J = 7.4 Hz, 1H), 7.38 (t, J = 7.6 Hz, 1H), 7.18 (d, J = 7.2 Hz, 1H), 7.02 (s, 1H), 6.80 (s, 1H), 2.40 (s, 3H) | null | [('m', [], '4H', 8.07, 7.99), ('s', [], '1H', 7.94, 7.94), ('m', [], '4H', 7.74, 7.65), ('t', ['7.4Hz'], '1H', 7.58, 7.58), ('t', ['7.6Hz'], '1H', 7.38, 7.38), ('d', ['7.2Hz'], '1H', 7.18, 7.18), ('s', [], '1H', 7.02, 7.02), ('s', [], '1H', 6.8, 6.8), ('s', [], '3H', 2.4, 2.4)] | 17 | 13 | 17 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)c1 | 9 | 9 | [0.15119747 0.54609379 0.35348449 0.68046878] | [0.14802163 0.69609378 0.84946742 0.87421879] | 13C NMR | 100 MHz | DMSO-d6 | 159.8, 149.6, 142.1, 138.2, 138.0, 134.8, 133.3, 133.1, 130.1, 130.0, 129.7, 129.6, 128.8, 128.7, 127.9, 126.7, 105.0, 98.3, 21.0 | null | [(159.8, None, None), (149.6, None, None), (142.1, None, None), (138.2, None, None), (138.0, None, None), (134.8, None, None), (133.3, None, None), (133.1, None, None), (130.1, None, None), (130.0, None, None), (129.7, None, None), (129.6, None, None), (128.8, None, None), (128.7, None, None), (127.9, None, None), (126... | 23 | 21 | 19 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3cccc(Cl)c3)c3ccccc23)c1 | 10 | 10 | [0.15133554 0.14726564 0.33857185 0.28203126] | [0.14691699 0.29726564 0.84946742 0.47890626] | 1H NMR | 400 MHz | DMSO-d6 | 8.08-8.03 (m, 2H), 8.01-7.96 (m, 3H), 7.72 (t, J = 7.8 Hz, 2H), 7.68-7.56 (m, 3H), 7.38 (t, J = 7.6 Hz, 1H), 7.19 (d, J = 7.6 Hz, 1H), 7.05 (s, 1H), 6.81 (s, 1H), 2.41 (s, 3H) | null | [('m', [], '2H', 8.08, 8.03), ('m', [], '3H', 8.01, 7.96), ('t', ['7.8Hz'], '2H', 7.72, 7.72), ('m', [], '3H', 7.68, 7.56), ('t', ['7.6Hz'], '1H', 7.38, 7.38), ('d', ['7.6Hz'], '1H', 7.19, 7.19), ('s', [], '1H', 7.05, 7.05), ('s', [], '1H', 6.81, 6.81), ('s', [], '3H', 2.41, 2.41)] | 17 | 15 | 17 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3cccc(Cl)c3)c3ccccc23)c1 | 10 | 10 | [0.15133554 0.14726564 0.33857185 0.28203126] | [0.14691699 0.29726564 0.84946742 0.47890626] | 13C NMR | 100 MHz | DMSO-d6 | 160.2, 149.5, 145.0, 137.9, 134.8, 133.9, 133.3, 133.3, 133.1, 131.6, 130.1, 129.9, 129.6, 128.8, 128.7, 126.7, 125.6, 124.8, 122.8, 120.6, 105.2, 98.0, 21.0 | null | [(160.2, None, None), (149.5, None, None), (145.0, None, None), (137.9, None, None), (134.8, None, None), (133.9, None, None), (133.3, None, None), (133.3, None, None), (133.1, None, None), (131.6, None, None), (130.1, None, None), (129.9, None, None), (129.6, None, None), (128.8, None, None), (128.7, None, None), (126... | 23 | 23 | 23 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)c1 | 10 | 10 | [0.15119747 0.54609379 0.35569378 0.68046878] | [0.14802163 0.69531257 0.84891508 0.84843753] | 1H NMR | 400 MHz | DMSO-d6 | 8.05 (d, J = 8.0 Hz, 1H), 8.00 (d, J = 7.6 Hz, 1H), 7.95 (d, J = 8.8 Hz, 3H), 7.81 (d, J = 8.4 Hz, 2H), 7.71 (t, J = 7.4 Hz, 1H), 7.65 (d, J = 7.6 Hz, 1H), 7.58 (t, J = 7.6 Hz, 1H), 7.37 (t, J = 7.6 Hz, 1H), 7.18 (d, J = 7.6 Hz, 1H), 7.02 (s, 1H), 6.80 (s, 1H), 2.40 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.05, 8.05), ('d', ['7.6Hz'], '1H', 8.0, 8.0), ('d', ['8.8Hz'], '3H', 7.95, 7.95), ('d', ['8.4Hz'], '2H', 7.81, 7.81), ('t', ['7.4Hz'], '1H', 7.71, 7.71), ('d', ['7.6Hz'], '1H', 7.65, 7.65), ('t', ['7.6Hz'], '1H', 7.58, 7.58), ('t', ['7.6Hz'], '1H', 7.37, 7.37), ('d', ['7.6Hz'], '1H', 7.18, 7.18... | 17 | 13 | 17 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)c1 | 10 | 10 | [0.15119747 0.54609379 0.35569378 0.68046878] | [0.14802163 0.69531257 0.84891508 0.84843753] | 13C NMR | 100 MHz | DMSO-d6 | 159.8, 149.6, 142.5, 138.0, 134.8, 133.3, 133.0, 132.5, 130.1, 130.0, 129.7, 128.8, 128.7, 128.0, 127.3, 126.7, 122.8, 120.5, 105.0, 98.2, 21.0 | null | [(159.8, None, None), (149.6, None, None), (142.5, None, None), (138.0, None, None), (134.8, None, None), (133.3, None, None), (133.0, None, None), (132.5, None, None), (130.1, None, None), (130.0, None, None), (129.7, None, None), (128.8, None, None), (128.7, None, None), (128.0, None, None), (127.3, None, None), (126... | 23 | 21 | 21 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc4ccccc4c3)c3ccccc23)c1 | 11 | 11 | [0.15133554 0.20351564 0.36066463 0.33789066] | [0.14857395 0.35273438 0.85001971 0.55976567] | 1H NMR | 400 MHz | DMSO-d6 | 8.72 (s, 1H), 8.10 (d, J = 8.8 Hz, 1H), 8.06 (d, J = 8.0 Hz, 1H), 8.02-7.95 (m, 4H), 7.74-7.60 (m, 5H), 7.57 (t, J = 7.6 Hz, 1H), 7.43 (t, J = 7.8 Hz, 1H), 7.22 (d, J = 7.2 Hz, 1H), 7.08 (s, 1H), 6.78 (s, 1H), 2.44 (s, 3H) | null | [('s', [], '1H', 8.72, 8.72), ('d', ['8.8Hz'], '1H', 8.1, 8.1), ('d', ['8.0Hz'], '1H', 8.06, 8.06), ('m', [], '4H', 8.02, 7.95), ('m', [], '5H', 7.74, 7.6), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('t', ['7.8Hz'], '1H', 7.43, 7.43), ('d', ['7.2Hz'], '1H', 7.22, 7.22), ('s', [], '1H', 7.08, 7.08), ('s', [], '1H', 6.78, 6.78... | 20 | 18 | 20 |
10.1039_d4qo00735b | Cc1cccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc4ccccc4c3)c3ccccc23)c1 | 11 | 11 | [0.15133554 0.20351564 0.36066463 0.33789066] | [0.14857395 0.35273438 0.85001971 0.55976567] | 13C NMR | 100 MHz | DMSO-d6 | 159.5, 149.6, 140.2, 137.9, 134.7, 134.5, 133.4, 132.9, 131.6, 130.1, 129.7, 129.6, 129.1, 129.0, 128.8, 128.7, 127.9, 127.7, 126.8, 126.7, 122.7, 121.7, 120.5, 104.8, 99.0, 21.1 | null | [(159.5, None, None), (149.6, None, None), (140.2, None, None), (137.9, None, None), (134.7, None, None), (134.5, None, None), (133.4, None, None), (132.9, None, None), (131.6, None, None), (130.1, None, None), (129.7, None, None), (129.6, None, None), (129.1, None, None), (129.0, None, None), (128.8, None, None), (128... | 27 | 27 | 26 |
10.1039_d4qo00735b | c1(CC)ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccccc3)c3ccccc23)cc1 | 12 | 12 | [0.15133554 0.17695313 0.33194403 0.28945314] | [0.14802163 0.30703126 0.84946742 0.48750004] | 1H NMR | 400 MHz | DMSO-d6 | 8.07-8.03 (m, 3H), 7.98 (d, J = 8.0 Hz, 1H), 7.85 (d, J = 8.0 Hz, 2H), 7.70 (t, J = 7.6 Hz, 1H), 7.66-7.55 (m, 4H), 7.34 (d, J = 8.0 Hz, 2H), 7.01 (s, 1H), 6.79 (s, 1H), 2.67 (q, J = 7.6 Hz, 2H), 1.23 (t, J = 7.6 Hz, 3H) | null | [('m', [], '3H', 8.07, 8.03), ('d', ['8.0Hz'], '1H', 7.98, 7.98), ('d', ['8.0Hz'], '2H', 7.85, 7.85), ('t', ['7.6Hz'], '1H', 7.7, 7.7), ('m', [], '4H', 7.66, 7.55), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('s', [], '1H', 7.01, 7.01), ('s', [], '1H', 6.79, 6.79), ('q', ['7.6Hz'], '2H', 2.67, 2.67), ('t', ['7.6Hz'], '3H', 1.... | 20 | 13 | 20 |
10.1039_d4qo00735b | c1(CC)ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccccc3)c3ccccc23)cc1 | 12 | 12 | [0.15133554 0.17695313 0.33194403 0.28945314] | [0.14802163 0.30703126 0.84946742 0.48750004] | 13C NMR | 100 MHz | DMSO-d6 | 159.5, 149.1, 144.0, 143.1, 134.8, 133.3, 132.9, 130.9, 130.0, 129.6, 129.5, 129.4, 128.3, 126.2, 122.7, 120.4, 104.8, 98.7, 28.1, 15.5 | null | [(159.5, None, None), (149.1, None, None), (144.0, None, None), (143.1, None, None), (134.8, None, None), (133.3, None, None), (132.9, None, None), (130.9, None, None), (130.0, None, None), (129.6, None, None), (129.5, None, None), (129.4, None, None), (128.3, None, None), (126.2, None, None), (122.7, None, None), (120... | 24 | 20 | 20 |
10.1039_d4qo00735b | c1(CC)ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)cc1 | 12 | 12 | [0.15105939 0.55703126 0.35376064 0.66953131] | [0.14691699 0.68671879 0.84836274 0.86718757] | 1H NMR | 400 MHz | DMSO-d6 | 8.04 (t, J = 8.8 Hz, 3H), 7.99 (d, J = 7.6 Hz, 1H), 7.82 (d, J = 8.0 Hz, 2H), 7.73-7.66 (m, 3H), 7.57 (t, J = 7.6 Hz, 1H), 7.33 (d, J = 8.4 Hz, 2H), 7.03 (s, 1H), 6.80 (s, 1H), 2.66 (q, J = 7.6 Hz, 2H), 1.23 (t, J = 7.6 Hz, 3H) | null | [('t', ['8.8Hz'], '3H', 8.04, 8.04), ('d', ['7.6Hz'], '1H', 7.99, 7.99), ('d', ['8.0Hz'], '2H', 7.82, 7.82), ('m', [], '3H', 7.73, 7.66), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('d', ['8.4Hz'], '2H', 7.33, 7.33), ('s', [], '1H', 7.03, 7.03), ('s', [], '1H', 6.8, 6.8), ('q', ['7.6Hz'], '2H', 2.66, 2.66), ('t', ['7.6Hz'], '... | 19 | 12 | 19 |
10.1039_d4qo00735b | c1(CC)ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)cc1 | 12 | 12 | [0.15105939 0.55703126 0.35376064 0.66953131] | [0.14691699 0.68671879 0.84836274 0.86718757] | 13C NMR | 100 MHz | DMSO-d6 | 159.8, 149.1, 144.0, 141.9, 138.1, 134.8, 133.0, 130.8, 129.9, 129.5, 129.4, 128.2, 128.0, 122.7, 120.4, 105.0, 98.0, 28.0, 15.4 | null | [(159.8, None, None), (149.1, None, None), (144.0, None, None), (141.9, None, None), (138.1, None, None), (134.8, None, None), (133.0, None, None), (130.8, None, None), (129.9, None, None), (129.5, None, None), (129.4, None, None), (128.2, None, None), (128.0, None, None), (122.7, None, None), (120.4, None, None), (105... | 24 | 20 | 19 |
10.1039_d4qo00735b | C(C)c1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)cc1 | 13 | 13 | [0.15105939 0.14980469 0.35596992 0.26152345] | [0.14802163 0.27890627 0.84946742 0.46015626] | 1H NMR | 400 MHz | DMSO-d6 | 8.06 (d, J = 7.6 Hz, 1H), 7.99 (d, J = 8.0 Hz, 1H), 7.97-7.93 (m, 2H), 7.84-7.79 (m, 4H), 7.71 (t, J = 7.6 Hz, 1H), 7.57 (t, J = 7.6 Hz, 1H), 7.33 (d, J = 8.0 Hz, 2H), 7.02 (s, 1H), 6.81 (s, 1H), 2.67 (q, J = 7.6 Hz, 2H), 1.23 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 8.06, 8.06), ('d', ['8.0Hz'], '1H', 7.99, 7.99), ('m', [], '2H', 7.97, 7.93), ('m', [], '4H', 7.84, 7.79), ('t', ['7.6Hz'], '1H', 7.71, 7.71), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('s', [], '1H', 7.02, 7.02), ('s', [], '1H', 6.81, 6.81), ('q', ['7.6Hz'], '2H', ... | 19 | 12 | 19 |
10.1039_d4qo00735b | C(C)c1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)cc1 | 13 | 13 | [0.15105939 0.14980469 0.35596992 0.26152345] | [0.14802163 0.27890627 0.84946742 0.46015626] | 13C NMR | 100 MHz | DMSO-d6 | 159.8, 149.1, 144.0, 142.4, 134.8, 133.0, 132.4, 130.8, 129.9, 129.5, 129.4, 128.2, 128.1, 127.1, 122.7, 120.4, 105.0, 98.0, 28.0, 15.4 | null | [(159.8, None, None), (149.1, None, None), (144.0, None, None), (142.4, None, None), (134.8, None, None), (133.0, None, None), (132.4, None, None), (130.8, None, None), (129.9, None, None), (129.5, None, None), (129.4, None, None), (128.2, None, None), (128.1, None, None), (127.1, None, None), (122.7, None, None), (120... | 24 | 20 | 20 |
10.1039_d4qo00735b | COc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1 | 13 | 13 | [0.15133554 0.50234376 0.35956 0.61406253] | [0.14802163 0.63125001 0.84836274 0.81171879] | 1H NMR | 400 MHz | DMSO-d6 | 8.03 (d, J = 7.6 Hz, 1H), 7.95-7.88 (m, 5H), 7.68 (t, J = 7.4 Hz, 1H), 7.53 (t, J = 7.4 Hz, 1H), 7.39 (d, J = 8.0 Hz, 2H), 7.06 (d, J = 8.8 Hz, 2H), 6.94 (s, 1H), 6.75 (s, 1H), 3.84 (s, 3H), 2.34 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.03, 8.03), ('m', [], '5H', 7.95, 7.88), ('t', ['7.4Hz'], '1H', 7.68, 7.68), ('t', ['7.4Hz'], '1H', 7.53, 7.53), ('d', ['8.0Hz'], '2H', 7.39, 7.39), ('d', ['8.8Hz'], '2H', 7.06, 7.06), ('s', [], '1H', 6.94, 6.94), ('s', [], '1H', 6.75, 6.75), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 2.34, 2... | 20 | 12 | 20 |
10.1039_d4qo00735b | COc1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1 | 13 | 13 | [0.15133554 0.50234376 0.35956 0.61406253] | [0.14802163 0.63125001 0.84836274 0.81171879] | 13C NMR | 100 MHz | DMSO-d6 | 159.2, 159.1, 148.1, 143.7, 140.4, 134.8, 132.8, 131.0, 129.7, 129.6, 129.4, 126.2, 126.0, 122.6, 120.1, 114.3, 104.5, 98.7, 55.3, 21.0 | null | [(159.2, None, None), (159.1, None, None), (148.1, None, None), (143.7, None, None), (140.4, None, None), (134.8, None, None), (132.8, None, None), (131.0, None, None), (129.7, None, None), (129.6, None, None), (129.4, None, None), (126.2, None, None), (126.0, None, None), (122.6, None, None), (120.1, None, None), (114... | 24 | 20 | 20 |
10.1039_d4qo00735b | O(C)c1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccccc3)c3ccccc23)cc1 | 14 | 14 | [0.15105939 0.09487305 0.35044673 0.20664063] | [0.14802163 0.22285157 0.85057205 0.37558596] | 1H NMR | 400 MHz | DMSO-d6 | 8.07-8.02 (m, 3H), 7.94 (d, J = 8.0 Hz, 1H), 7.89 (d, J = 8.8 Hz, 2H), 7.70-7.58 (m, 4H), 7.54 (t, J = 7.4 Hz, 1H), 7.06 (d, J = 8.8 Hz, 2H), 6.97 (s, 1H), 6.76 (s, 1H), 3.84 (s, 3H) | null | [('m', [], '3H', 8.07, 8.02), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('d', ['8.8Hz'], '2H', 7.89, 7.89), ('m', [], '4H', 7.7, 7.58), ('t', ['7.4Hz'], '1H', 7.54, 7.54), ('d', ['8.8Hz'], '2H', 7.06, 7.06), ('s', [], '1H', 6.97, 6.97), ('s', [], '1H', 6.76, 6.76), ('s', [], '3H', 3.84, 3.84)] | 18 | 12 | 18 |
10.1039_d4qo00735b | O(C)c1ccc(/C=c2\o/c(=C\S(=O)(=O)c3ccccc3)c3ccccc23)cc1 | 14 | 14 | [0.15105939 0.09487305 0.35044673 0.20664063] | [0.14802163 0.22285157 0.85057205 0.37558596] | 13C NMR | 100 MHz | DMSO-d6 | 159.5, 159.1, 148.1, 143.2, 134.9, 133.2, 132.8, 131.0, 129.6, 129.4, 126.1, 126.0, 122.7, 120.1, 114.3, 104.7, 98.3, 55.3 | null | [(159.5, None, None), (159.1, None, None), (148.1, None, None), (143.2, None, None), (134.9, None, None), (133.2, None, None), (132.8, None, None), (131.0, None, None), (129.6, None, None), (129.4, None, None), (126.1, None, None), (126.0, None, None), (122.7, None, None), (120.1, None, None), (114.3, None, None), (104... | 23 | 19 | 18 |
10.1039_d4qo00735b | Cc1ccc(S(=O)(=O)/C=c2\o/c(=C\c3ccccc3)c3ccccc23)cc1 | 14 | 14 | [0.15105939 0.41914063 0.35928383 0.53007815] | [0.14691699 0.54765628 0.84836274 0.72890626] | 1H NMR | 400 MHz | DMSO-d6 | 8.05 (d, J = 7.6 Hz, 1H), 7.99 (d, J = 8.0 Hz, 1H), 7.95-7.91 (m, 4H), 7.70 (t, J = 7.6 Hz, 1H), 7.57 (t, J = 7.4 Hz, 1H), 7.49 (t, J = 7.6 Hz, 2H), 7.39-7.34 (m, 3H), 7.00 (s, 1H), 6.80 (s, 1H), 2.33 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.05, 8.05), ('d', ['8.0Hz'], '1H', 7.99, 7.99), ('m', [], '4H', 7.95, 7.91), ('t', ['7.6Hz'], '1H', 7.7, 7.7), ('t', ['7.4Hz'], '1H', 7.57, 7.57), ('t', ['7.6Hz'], '2H', 7.49, 7.49), ('m', [], '3H', 7.39, 7.34), ('s', [], '1H', 7.0, 7.0), ('s', [], '1H', 6.8, 6.8), ('s', [], '3H', 2.33, 2.33)] | 18 | 12 | 18 |
10.1039_d4qo00735b | Cc1ccc(S(=O)(=O)/C=c2\o/c(=C\c3ccccc3)c3ccccc23)cc1 | 14 | 14 | [0.15105939 0.41914063 0.35928383 0.53007815] | [0.14691699 0.54765628 0.84836274 0.72890626] | 13C NMR | 100 MHz | DMSO-d6 | 159.0, 149.7, 143.7, 140.3, 134.6, 133.4, 132.8, 130.1, 129.8, 129.7, 129.4, 128.7, 127.9, 126.2, 122.6, 120.5, 104.5, 99.5, 20.9 | null | [(159.0, None, None), (149.7, None, None), (143.7, None, None), (140.3, None, None), (134.6, None, None), (133.4, None, None), (132.8, None, None), (130.1, None, None), (129.8, None, None), (129.7, None, None), (129.4, None, None), (128.7, None, None), (127.9, None, None), (126.2, None, None), (122.6, None, None), (120... | 23 | 19 | 19 |
10.1039_d4qo00735b | C(C)(C)(C)c1ccc(S(=O)(=O)/C=c2\o/c(=C\c3ccccc3)c3ccccc23)cc1 | 15 | 15 | [0.1516117 0.09467774 0.35873152 0.20644533] | [0.14802163 0.22265627 0.85001971 0.40234379] | 1H NMR | 400 MHz | DMSO-d6 | 8.05 (d, J = 8.0 Hz, 1H), 8.01-7.94 (m, 5H), 7.71-7.67 (m, 1H), 7.61-7.54 (m, 3H), 7.48 (t, J = 7.6 Hz, 2H), 7.35 (t, J = 7.4 Hz, 1H), 6.99 (s, 1H), 6.80 (s, 1H), 1.22 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 8.05, 8.05), ('m', [], '5H', 8.01, 7.94), ('m', [], '1H', 7.71, 7.67), ('m', [], '3H', 7.61, 7.54), ('t', ['7.6Hz'], '2H', 7.48, 7.48), ('t', ['7.4Hz'], '1H', 7.35, 7.35), ('s', [], '1H', 6.99, 6.99), ('s', [], '1H', 6.8, 6.8), ('s', [], '9H', 1.22, 1.22)] | 24 | 12 | 24 |
10.1039_d4qo00735b | C(C)(C)(C)c1ccc(S(=O)(=O)/C=c2\o/c(=C\c3ccccc3)c3ccccc23)cc1 | 15 | 15 | [0.1516117 0.09467774 0.35873152 0.20644533] | [0.14802163 0.22265627 0.85001971 0.40234379] | 13C NMR | 100 MHz | DMSO-d6 | 159.0, 156.3, 149.7, 140.3, 134.6, 133.4, 132.8, 130.1, 129.8, 129.4, 128.7, 127.9, 126.2, 126.0, 122.6, 120.5, 104.5, 99.3, 34.8, 30.6 | null | [(159.0, None, None), (156.3, None, None), (149.7, None, None), (140.3, None, None), (134.6, None, None), (133.4, None, None), (132.8, None, None), (130.1, None, None), (129.8, None, None), (129.4, None, None), (128.7, None, None), (127.9, None, None), (126.2, None, None), (126.0, None, None), (122.6, None, None), (120... | 26 | 20 | 20 |
10.1039_d4qo00735b | O=S(=O)(/C=c1\o/c(=C\c2ccccc2)c2ccccc12)c1ccccc1 | 15 | 15 | [0.15105939 0.44609378 0.32117378 0.55859379] | [0.14802163 0.57500003 0.84946742 0.75468753] | 1H NMR | 400 MHz | DMSO-d6 | 8.08-8.03 (m, 3H), 7.99 (d, J = 7.6 Hz, 1H), 7.93 (d, J = 7.2 Hz, 2H), 7.72-7.68 (m, 1H), 7.67-7.56 (m, 4H), 7.49 (t, J = 7.6 Hz, 2H), 7.35 (t, J = 7.4 Hz, 1H), 7.03 (s, 1H), 6.81 (s, 1H) | null | [('m', [], '3H', 8.08, 8.03), ('d', ['7.6Hz'], '1H', 7.99, 7.99), ('d', ['7.2Hz'], '2H', 7.93, 7.93), ('m', [], '1H', 7.72, 7.68), ('m', [], '4H', 7.67, 7.56), ('t', ['7.6Hz'], '2H', 7.49, 7.49), ('t', ['7.4Hz'], '1H', 7.35, 7.35), ('s', [], '1H', 7.03, 7.03), ('s', [], '1H', 6.81, 6.81)] | 16 | 12 | 16 |
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