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_d4cc02865a | CS(=O)(=O)C=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C(C)=O | 4 | 4 | [0.15078323 0.31093751 0.2874823 0.37968753] | [0.14857395 0.39218752 0.84946742 0.59921877] | 19F NMR | 376 MHz | CDCl3 | -62.99 (s) | null | [(-62.99, None, None)] | 3 | 1 | 1 |
10.1039_d4cc02865a | COC(=O)c1ccc(C(=CS(C)(=O)=O)N(Cc2ccccc2)C(C)=O)cc1 | 4 | 4 | [0.15133554 0.63593754 0.31178436 0.70312507] | [0.14691699 0.71406254 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 8.11 (d, J = 8.3 Hz, 2H), 7.53 (d, J = 8.3 Hz, 2H), 7.36-7.27 (m, 3H), 7.18-7.10 (m, 2H), 6.29 (s, 1H), 4.61 (s, 2H), 3.95 (s, 3H), 2.74 (s, 3H), 2.23 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 8.11, 8.11), ('d', ['8.3Hz'], '2H', 7.53, 7.53), ('m', [], '3H', 7.36, 7.27), ('m', [], '2H', 7.18, 7.1), ('s', [], '1H', 6.29, 6.29), ('s', [], '2H', 4.61, 4.61), ('s', [], '3H', 3.95, 3.95), ('s', [], '3H', 2.74, 2.74), ('s', [], '3H', 2.23, 2.23)] | 21 | 10 | 21 |
10.1039_d4cc02865a | COC(=O)c1ccc(C(=CS(C)(=O)=O)N(Cc2ccccc2)C(C)=O)cc1 | 4 | 4 | [0.15133554 0.63593754 0.31178436 0.70312507] | [0.14691699 0.71406254 0.84836274 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 170.2, 166.0, 151.0, 136.5, 136.0, 132.8, 129.9, 129.8, 128.9, 128.3, 128.14, 128.11, 52.5, 50.7, 43.6, 23.3 | null | [(170.2, None, None), (166.0, None, None), (151.0, None, None), (136.5, None, None), (136.0, None, None), (132.8, None, None), (129.9, None, None), (129.8, None, None), (128.9, None, None), (128.3, None, None), (128.14, None, None), (128.11, None, None), (52.5, None, None), (50.7, None, None), (43.6, None, None), (23.3... | 20 | 16 | 16 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccc(F)cc1)N(Cc1ccccc1)C(C)=O | 5 | 5 | [0.15078323 0.11757813 0.27422663 0.18398439] | [0.14636467 0.19570314 0.84836274 0.40429691] | 13C NMR | 100 MHz | CDCl3 | 170.0, 164.4 (d, J = 252.0 Hz), 150.8, 136.1, 132.0 (d, J = 8.0 Hz), 128.7, 128.2, 128.0 (d, J = 4.0 Hz), 128.8, 127.1, 115.9 (d, J = 22.0 Hz), 50.4, 43.2 , 23.1 | null | [(170.0, None, None), (164.4, 'd', 252.0), (150.8, None, None), (136.1, None, None), (132.0, 'd', 8.0), (128.7, None, None), (128.2, None, None), (128.0, 'd', 4.0), (128.8, None, None), (127.1, None, None), (115.9, 'd', 22.0), (50.4, None, None), (43.2, None, None), (23.1, None, None)] | 18 | 14 | 14 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccc(F)cc1)N(Cc1ccccc1)C(C)=O | 5 | 5 | [0.15078323 0.11757813 0.27422663 0.18398439] | [0.14636467 0.19570314 0.84836274 0.40429691] | 19F NMR | 376 MHz | CDCl3 | -106.55--106.95 (m) | null | [([-106.55, -106.95], 'm', None)] | 1 | 1 | 1 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1cccc(Cl)c1)N(Cc1ccccc1)C(C)=O | 5 | 5 | [0.15133554 0.44218753 0.28554919 0.50781254] | [0.14802163 0.52070317 0.85057205 0.72773442] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.46 (m, 1H), 7.43-7.25 (m, 6H), 7.21-7.11 (m, 2H), 6.26 (s, 1H), 4.60 (s, 2H), 2.74 (s, 3H), 2.22 (s, 3H) | null | [('m', [], '1H', 7.52, 7.46), ('m', [], '6H', 7.43, 7.25), ('m', [], '2H', 7.21, 7.11), ('s', [], '1H', 6.26, 6.26), ('s', [], '2H', 4.6, 4.6), ('s', [], '3H', 2.74, 2.74), ('s', [], '3H', 2.22, 2.22)] | 18 | 11 | 18 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1cccc(Cl)c1)N(Cc1ccccc1)C(C)=O | 5 | 5 | [0.15133554 0.44218753 0.28554919 0.50781254] | [0.14802163 0.52070317 0.85057205 0.72773442] | 13C NMR | 100 MHz | CDCl3 | 170.0, 150.3, 136.0, 134.6, 133.8, 131.5, 129.8, 129.1, 128.7, 128.4, 128.2, 127.93, 127.87, 50.5, 43.4, 23.1 | null | [(170.0, None, None), (150.3, None, None), (136.0, None, None), (134.6, None, None), (133.8, None, None), (131.5, None, None), (129.8, None, None), (129.1, None, None), (128.7, None, None), (128.4, None, None), (128.2, None, None), (127.93, None, None), (127.87, None, None), (50.5, None, None), (43.4, None, None), (23.... | 18 | 16 | 16 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1Br)N(Cc1ccccc1)C(C)=O)(C)(=O)=O | 5 | 5 | [0.1502309 0.76640628 0.25296233 0.83203132] | [0.1474693 0.84375007 0.84946742 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.63 (dd, J = 5.6, 3.6 Hz, 1H), 7.37-7.25 (m, 6H), 7.05 (d, J = 6.8 Hz, 2H), 6.50 (s, 1H), 4.87-4.21 (m, 2H), 2.80 (s, 3H), 2.40 (s, 3H) | null | [('dd', ['5.6Hz', '3.6Hz'], '1H', 7.63, 7.63), ('m', [], '6H', 7.37, 7.25), ('d', ['6.8Hz'], '2H', 7.05, 7.05), ('s', [], '1H', 6.5, 6.5), ('m', [], '2H', 4.87, 4.21), ('s', [], '3H', 2.8, 2.8), ('s', [], '3H', 2.4, 2.4)] | 18 | 11 | 18 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1Br)N(Cc1ccccc1)C(C)=O)(C)(=O)=O | 5 | 5 | [0.1502309 0.76640628 0.25296233 0.83203132] | [0.1474693 0.84375007 0.84946742 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 170.9, 151.4, 136.3, 134.4, 133.2, 132.2, 132.1, 128.7, 127.6, 127.0, 126.9, 125.3, 121.8, 50.5, 43.8, 23.7 | null | [(170.9, None, None), (151.4, None, None), (136.3, None, None), (134.4, None, None), (133.2, None, None), (132.2, None, None), (132.1, None, None), (128.7, None, None), (127.6, None, None), (127.0, None, None), (126.9, None, None), (125.3, None, None), (121.8, None, None), (50.5, None, None), (43.8, None, None), (23.7,... | 18 | 16 | 16 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1cccc2ccccc12)N(Cc1ccccc1)C(C)=O | 6 | 6 | [0.15050707 0.25703126 0.25351465 0.34140627] | [0.1474693 0.35351566 0.84836274 0.56132815] | 1H NMR | 400 MHz | CDCl3 | 7.88 (dd, J = 7.5, 1.9 Hz, 1H), 7.85-7.79 (m, 1H), 7.70-7.63 (m, 1H), 7.49-7.41 (m, 2H), 7.41-7.32 (m, 2H), 7.25-7.13 (m, 3H), 6.97-6.90 (m, 2H), 6.74 (s, 1H), 4.35 (br, 2H), 2.50 (s, 3H), 2.31 (s, 3H) | null | [('dd', ['7.5Hz', '1.9Hz'], '1H', 7.88, 7.88), ('m', [], '1H', 7.85, 7.79), ('m', [], '1H', 7.7, 7.63), ('m', [], '2H', 7.49, 7.41), ('m', [], '2H', 7.41, 7.32), ('m', [], '3H', 7.25, 7.13), ('m', [], '2H', 6.97, 6.9), ('s', [], '1H', 6.74, 6.74), ('br', [], '2H', 4.35, 4.35), ('s', [], '3H', 2.5, 2.5), ('s', [], '3H',... | 21 | 14 | 21 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1cccc2ccccc12)N(Cc1ccccc1)C(C)=O | 6 | 6 | [0.15050707 0.25703126 0.25351465 0.34140627] | [0.1474693 0.35351566 0.84836274 0.56132815] | 13C NMR | 100 MHz | CDCl3 | 170.9, 150.4, 136.4, 133.2, 131.4, 130.8, 130.6, 128.9, 128.7, 128.4, 127.6, 127.5, 127.3, 126.7, 126.6, 124.7, 123.7, 50.3, 43.6, 23.8 | null | [(170.9, None, None), (150.4, None, None), (136.4, None, None), (133.2, None, None), (131.4, None, None), (130.8, None, None), (130.6, None, None), (128.9, None, None), (128.7, None, None), (128.4, None, None), (127.6, None, None), (127.5, None, None), (127.3, None, None), (126.7, None, None), (126.6, None, None), (124... | 22 | 20 | 20 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccc2ccccc2c1)N(Cc1ccccc1)C(C)=O | 6 | 6 | [0.1502309 0.60000001 0.28582536 0.6640625 ] | [0.14802163 0.67734381 0.84891508 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 1.8 Hz, 1H), 7.95-7.85 (m, 3H), 7.64-7.54 (m, 2H), 7.51 (dd, J = 8.5, 1.8 Hz, 1H), 7.37-7.25 (m, 3H), 7.22-7.14 (m, 2H), 6.30 (s, 1H), 4.66 (s, 2H), 2.67 (s, 3H), 2.24 (s, 3H) | null | [('d', ['1.8Hz'], '1H', 8.03, 8.03), ('m', [], '3H', 7.95, 7.85), ('m', [], '2H', 7.64, 7.54), ('dd', ['8.5Hz', '1.8Hz'], '1H', 7.51, 7.51), ('m', [], '3H', 7.37, 7.25), ('m', [], '2H', 7.22, 7.14), ('s', [], '1H', 6.3, 6.3), ('s', [], '2H', 4.66, 4.66), ('s', [], '3H', 2.67, 2.67), ('s', [], '3H', 2.24, 2.24)] | 21 | 14 | 21 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccc2ccccc2c1)N(Cc1ccccc1)C(C)=O | 6 | 6 | [0.1502309 0.60000001 0.28582536 0.6640625 ] | [0.14802163 0.67734381 0.84891508 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 170.3, 151.9, 136.3, 134.4, 132.4, 131.0, 129.3, 128.9, 128.71, 128.68, 128.4, 128.2, 127.9, 127.78, 127.77, 127.1, 125.5, 50.7, 43.2, 23.3 | null | [(170.3, None, None), (151.9, None, None), (136.3, None, None), (134.4, None, None), (132.4, None, None), (131.0, None, None), (129.3, None, None), (128.9, None, None), (128.71, None, None), (128.68, None, None), (128.4, None, None), (128.2, None, None), (127.9, None, None), (127.78, None, None), (127.77, None, None), ... | 22 | 20 | 20 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1cccs1)N(Cc1ccccc1)C(C)=O | 7 | 7 | [0.15078323 0.49843751 0.2546193 0.56250004] | [0.1474693 0.57578127 0.84946742 0.75546881] | 1H NMR | 400 MHz | CDCl3 | 7.87 (dd, J = 3.0, 1.4 Hz, 1H), 7.42 (dd, J = 5.1, 3.0 Hz, 1H), 7.37-7.17 (m, 6H), 6.13 (s, 1H), 4.71 (s, 2H), 2.69 (s, 3H), 2.10 (s, 3H) | null | [('dd', ['3.0Hz', '1.4Hz'], '1H', 7.87, 7.87), ('dd', ['5.1Hz', '3.0Hz'], '1H', 7.42, 7.42), ('m', [], '6H', 7.37, 7.17), ('s', [], '1H', 6.13, 6.13), ('s', [], '2H', 4.71, 4.71), ('s', [], '3H', 2.69, 2.69), ('s', [], '3H', 2.1, 2.1)] | 17 | 10 | 17 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1cccs1)N(Cc1ccccc1)C(C)=O | 7 | 7 | [0.15078323 0.49843751 0.2546193 0.56250004] | [0.1474693 0.57578127 0.84946742 0.75546881] | 13C NMR | 100 MHz | CDCl3 | 170.0, 146.2, 136.2, 133.5, 131.6, 128.74, 128.69, 128.0, 127.8, 127.5, 127.1, 51.0, 42.7, 23.0 | null | [(170.0, None, None), (146.2, None, None), (136.2, None, None), (133.5, None, None), (131.6, None, None), (128.74, None, None), (128.69, None, None), (128.0, None, None), (127.8, None, None), (127.5, None, None), (127.1, None, None), (51.0, None, None), (42.7, None, None), (23.0, None, None)] | 16 | 14 | 14 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1)N(C)C(C)=O)(C)(=O)=O | 7 | 7 | [0.1502309 0.79375003 0.2573809 0.85937507] | [0.1474693 0.87343751 0.84891508 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.40 (m, 5H), 6.42 (s, 1H), 3.02 (s, 3H), 2.80 (s, 3H), 2.17 (s, 3H) | null | [('m', [], '5H', 7.64, 7.4), ('s', [], '1H', 6.42, 6.42), ('s', [], '3H', 3.02, 3.02), ('s', [], '3H', 2.8, 2.8), ('s', [], '3H', 2.17, 2.17)] | 15 | 7 | 15 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1)N(C)C(C)=O)(C)(=O)=O | 7 | 7 | [0.1502309 0.79375003 0.2573809 0.85937507] | [0.1474693 0.87343751 0.84891508 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 170.5, 153.4, 132.2, 131.6, 129.6, 128.7, 125.5, 43.4, 36.0, 23.0 | null | [(170.5, None, None), (153.4, None, None), (132.2, None, None), (131.6, None, None), (129.6, None, None), (128.7, None, None), (125.5, None, None), (43.4, None, None), (36.0, None, None), (23.0, None, None)] | 12 | 10 | 10 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1)N(C(C)C)C(C)=O)(C)(=O)=O | 8 | 8 | [0.14967859 0.23007813 0.25434313 0.29335939] | [0.14857395 0.30664062 0.84836274 0.48632816] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.59 (m, 2H), 7.57-7.51 (m, 1H), 7.51-7.45 (m, 2H), 6.39 (s, 1H), 4.49-7.35 (m, 1H), 2.79 (s, 3H), 2.20 (s, 3H), 1.10 (d, J = 6.9 Hz, 6H) | null | [('m', [], '2H', 7.65, 7.59), ('m', [], '1H', 7.57, 7.51), ('m', [], '2H', 7.51, 7.45), ('s', [], '1H', 6.39, 6.39), ('m', [], '1H', 7.35, 4.49), ('s', [], '3H', 2.79, 2.79), ('s', [], '3H', 2.2, 2.2), ('d', ['6.9Hz'], '6H', 1.1, 1.1)] | 19 | 8 | 19 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1)N(C(C)C)C(C)=O)(C)(=O)=O | 8 | 8 | [0.14967859 0.23007813 0.25434313 0.29335939] | [0.14857395 0.30664062 0.84836274 0.48632816] | 13C NMR | 100 MHz | CDCl3 | 169.4, 151.5, 133.6, 131.8, 130.1, 129.7, 128.6 , 49.7, 42.9, 23.8, 20.7 | null | [(169.4, None, None), (151.5, None, None), (133.6, None, None), (131.8, None, None), (130.1, None, None), (129.7, None, None), (128.6, None, None), (49.7, None, None), (42.9, None, None), (23.8, None, None), (20.7, None, None)] | 14 | 11 | 11 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1)N(CCCC)C(C)=O)(C)(=O)=O | 8 | 8 | [0.14995474 0.52578126 0.25434313 0.58984379] | [0.1474693 0.60351566 0.84891508 0.7832032 ] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.34 (m, 5H), 6.32 (s, 1H), 3.32-3.21 (m, 2H), 2.72 (s, 3H), 2.17 (s, 3H), 1.44-1.33 (m, 2H), 1.23-1.11 (m, 2H), 0.78 (t, J = 7.3 Hz, 3H) | null | [('m', [], '5H', 7.52, 7.34), ('s', [], '1H', 6.32, 6.32), ('m', [], '2H', 3.32, 3.21), ('s', [], '3H', 2.72, 2.72), ('s', [], '3H', 2.17, 2.17), ('m', [], '2H', 1.44, 1.33), ('m', [], '2H', 1.23, 1.11), ('t', ['7.3Hz'], '3H', 0.78, 0.78)] | 21 | 10 | 21 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1)N(CCCC)C(C)=O)(C)(=O)=O | 8 | 8 | [0.14995474 0.52578126 0.25434313 0.58984379] | [0.1474693 0.60351566 0.84891508 0.7832032 ] | 13C NMR | 100 MHz | CDCl3 | 169.7, 152.3, 131.9, 131.5, 129.6, 128.7 127.0, 46.6, 43.2, 30.1, 23.0, 19.8, 13.6 | null | [(169.7, None, None), (128.7, None, None), (152.3, None, None), (131.9, None, None), (131.5, None, None), (129.6, None, None), (127.0, None, None), (46.6, None, None), (43.2, None, None), (30.1, None, None), (23.0, None, None), (19.8, None, None), (13.6, None, None)] | 15 | 13 | 13 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1)N(Cc1ccccc1)C(C)=O)(CC)(=O)=O | 8 | 9 | [0.1502309 0.82265626 0.2504769 0.88671882] | [0.14802163 0.09375001 0.84946742 0.27441408] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.40 (m, 5H), 7.33-7.23 (m, 3H), 7.18-7.13 (m, 2H), 6.13 (s, 1H), 4.60 (s, 2H), 2.75 (q, J = 7.4 Hz, 2H), 2.21 (s, 3H), 1.17 (t, J = 7.4 Hz, 3H) | null | [('m', [], '5H', 7.52, 7.4), ('m', [], '3H', 7.33, 7.23), ('m', [], '2H', 7.18, 7.13), ('s', [], '1H', 6.13, 6.13), ('s', [], '2H', 4.6, 4.6), ('q', ['7.4Hz'], '2H', 2.75, 2.75), ('s', [], '3H', 2.21, 2.21), ('t', ['7.4Hz'], '3H', 1.17, 1.17)] | 21 | 11 | 21 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1)N(Cc1ccccc1)C(C)=O)(CC)(=O)=O | 8 | 9 | [0.1502309 0.82265626 0.2504769 0.88671882] | [0.14802163 0.09375001 0.84946742 0.27441408] | 13C NMR | 100 MHz | CDCl3 | 170.1, 152.2, 136.2, 132.1, 131.4, 129.6, 128.6, 128.5, 128.2, 127.7, 125.4, 50.4, 49.5, 23.0, 6.5 | null | [(170.1, None, None), (152.2, None, None), (136.2, None, None), (132.1, None, None), (131.4, None, None), (129.6, None, None), (128.6, None, None), (128.5, None, None), (128.2, None, None), (127.7, None, None), (125.4, None, None), (50.4, None, None), (49.5, None, None), (23.0, None, None), (6.5, None, None)] | 19 | 15 | 15 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(CCCCC)(=O)=O)c2ccccc2)C(C)=O)cc1 | 9 | 9 | [0.14995474 0.31289064 0.29742406 0.37695316] | [0.1474693 0.38984376 0.84946742 0.59843753] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.43 (m, 5H), 7.34-7.24 (m, 3H), 7.18-7.14 (m, 2H), 6.12 (s, 1H), 4.62 (s, 2H), 2.72-2.66 (m, 2H), 2.21 (s, 3H), 1.62-1.56 (m, 2H), 1.25-1.18 (m, 4H), 0.84 (t, J = 7.0 Hz, 3H) | null | [('m', [], '5H', 7.56, 7.43), ('m', [], '3H', 7.34, 7.24), ('m', [], '2H', 7.18, 7.14), ('s', [], '1H', 6.12, 6.12), ('s', [], '2H', 4.62, 4.62), ('m', [], '2H', 2.72, 2.66), ('s', [], '3H', 2.21, 2.21), ('m', [], '2H', 1.62, 1.56), ('m', [], '4H', 1.25, 1.18), ('t', ['7.0Hz'], '3H', 0.84, 0.84)] | 27 | 14 | 27 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(CCCCC)(=O)=O)c2ccccc2)C(C)=O)cc1 | 9 | 9 | [0.14995474 0.31289064 0.29742406 0.37695316] | [0.1474693 0.38984376 0.84946742 0.59843753] | 13C NMR | 100 MHz | CDCl3 | 170.1, 151.9 , 136.3, 132.2, 131.4, 129.7, 128.6, 128.5, 128.2, 127.7, 126.0, 55.1 50.4, 30.2, 23.1, 21.9, 21.6, 13.6 | null | [(170.1, None, None), (55.1, None, None), (151.9, None, None), (136.3, None, None), (132.2, None, None), (131.4, None, None), (129.7, None, None), (128.6, None, None), (128.5, None, None), (128.2, None, None), (127.7, None, None), (126.0, None, None), (50.4, None, None), (30.2, None, None), (23.1, None, None), (21.9, N... | 22 | 18 | 18 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(CCc2ccccc2)(=O)=O)c2ccccc2)C(C)=O)cc1 | 9 | 9 | [0.14995474 0.63750003 0.27284583 0.70156251] | [0.14691699 0.71406254 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.43 (m, 5H), 7.32-7.21 (m, 6H), 7.18-7.14 (m, 2H), 7.04-6.97 (m, 2H), 6.13 (s, 1H), 4.60 (s, 2H), 3.01-2.95 (m, 2H), 2.93-2.87 (m, 2H), 2.18 (s, 3H) | null | [('m', [], '5H', 7.53, 7.43), ('m', [], '6H', 7.32, 7.21), ('m', [], '2H', 7.18, 7.14), ('m', [], '2H', 7.04, 6.97), ('s', [], '1H', 6.13, 6.13), ('s', [], '2H', 4.6, 4.6), ('m', [], '2H', 3.01, 2.95), ('m', [], '2H', 2.93, 2.87), ('s', [], '3H', 2.18, 2.18)] | 25 | 14 | 25 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(CCc2ccccc2)(=O)=O)c2ccccc2)C(C)=O)cc1 | 9 | 9 | [0.14995474 0.63750003 0.27284583 0.70156251] | [0.14691699 0.71406254 0.84836274 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 170.2, 152.4, 137.2, 136.2, 132.2, 131.5, 129.7, 128.8, 128.7, 128.6, 128.21, 128.17, 127.8, 126.9, 125.5, 56.5, 50.6, 28.2, 23.2 | null | [(170.2, None, None), (152.4, None, None), (137.2, None, None), (136.2, None, None), (132.2, None, None), (131.5, None, None), (129.7, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (128.21, None, None), (128.17, None, None), (127.8, None, None), (126.9, None, None), (125.5, None, None), (5... | 25 | 19 | 19 |
10.1039_d4cc02865a | c1ccc(CCCS(=O)(=O)/C=C(\c2ccccc2)N(Cc2ccccc2)C(C)=O)cc1 | 10 | 10 | [0.14995474 0.14628907 0.27201737 0.21035158] | [0.1474693 0.22265627 0.84836274 0.45859377] | 1H NMR | 400 MHz | CDCl3 | 7.48 (dd, J = 8.5, 4.3 Hz, 1H), 7.40 (d, J = 4.3 Hz, 4H), 7.30-7.20 (m, 6H), 7.16-7.11 (m, 2H), 7.05-7.00 (m, 2H), 6.09 (s, 1H), 4.59 (s, 2H), 2.70-2.63 (m, 2H), 2.58 (t, J = 7.3 Hz, 2H), 2.15 (s, 3H), 1.98-1.86 (m, 2H) | null | [('dd', ['8.5Hz', '4.3Hz'], '1H', 7.48, 7.48), ('d', ['4.3Hz'], '4H', 7.4, 7.4), ('m', [], '6H', 7.3, 7.2), ('m', [], '2H', 7.16, 7.11), ('m', [], '2H', 7.05, 7.0), ('s', [], '1H', 6.09, 6.09), ('s', [], '2H', 4.59, 4.59), ('m', [], '2H', 2.7, 2.63), ('t', ['7.3Hz'], '2H', 2.58, 2.58), ('s', [], '3H', 2.15, 2.15), ('m'... | 27 | 15 | 27 |
10.1039_d4cc02865a | c1ccc(CCCS(=O)(=O)/C=C(\c2ccccc2)N(Cc2ccccc2)C(C)=O)cc1 | 10 | 10 | [0.14995474 0.14628907 0.27201737 0.21035158] | [0.1474693 0.22265627 0.84836274 0.45859377] | 13C NMR | 100 MHz | CDCl3 | 170.2, 152.1, 139.6, 136.2, 132.1, 131.4, 129.6, 128.6, 128.5, 128.3, 128.2, 127.8, 126.4, 125.8, 54.3, 50.4, 33.9, 23.5, 23.1 | null | [(170.2, None, None), (152.1, None, None), (139.6, None, None), (136.2, None, None), (132.1, None, None), (131.4, None, None), (129.6, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (128.2, None, None), (127.8, None, None), (126.4, None, None), (125.8, None, None), (54.3, None, None), (50.4... | 26 | 20 | 19 |
10.1039_d4cc02865a | c1ccc(CN(/C(c2ccccc2)=C/S(CCC#C)(=O)=O)C(=O)C)cc1 | 10 | 10 | [0.14995474 0.49843751 0.25296233 0.56250004] | [0.14857395 0.57578127 0.84946742 0.78359376] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.50 (m, 1H), 7.46 (d, J = 4.3 Hz, 4H), 7.36-7.28 (m, 3H), 7.18-7.14 (m, 2H), 6.21 (s, 1H), 4.64 (s, 2H), 2.96 (t, J = 7.6 Hz, 2H), 2.54 (td, J = 7.6, 2.7 Hz, 2H), 2.21 (s, 3H), 1.94 (t, J = 2.7 Hz, 1H) | null | [('m', [], '1H', 7.56, 7.5), ('d', ['4.3Hz'], '4H', 7.46, 7.46), ('m', [], '3H', 7.36, 7.28), ('m', [], '2H', 7.18, 7.14), ('s', [], '1H', 6.21, 6.21), ('s', [], '2H', 4.64, 4.64), ('t', ['7.6Hz'], '2H', 2.96, 2.96), ('td', ['7.6Hz', '2.7Hz'], '2H', 2.54, 2.54), ('s', [], '3H', 2.21, 2.21), ('t', ['2.7Hz'], '1H', 1.94,... | 21 | 12 | 21 |
10.1039_d4cc02865a | c1ccc(CN(/C(c2ccccc2)=C/S(CCC#C)(=O)=O)C(=O)C)cc1 | 10 | 10 | [0.14995474 0.49843751 0.25296233 0.56250004] | [0.14857395 0.57578127 0.84946742 0.78359376] | 13C NMR | 100 MHz | CDCl3 | 170.4, 153.0, 136.3, 132.1, 131.6, 129.8, 128.8, 128.6, 128.1, 127.9, 124.8, 79.4, 70.9, 53.8, 50.7, 23.4, 12.7 | null | [(170.4, None, None), (153.0, None, None), (136.3, None, None), (132.1, None, None), (131.6, None, None), (129.8, None, None), (128.8, None, None), (128.6, None, None), (128.1, None, None), (127.9, None, None), (124.8, None, None), (79.4, None, None), (70.9, None, None), (53.8, None, None), (50.7, None, None), (23.4, N... | 21 | 17 | 17 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(C2CCC2)(=O)=O)cc1 | 10 | 11 | [0.14995474 0.82578131 0.2573809 0.90234382] | [0.14802163 0.09433594 0.84946742 0.30117189] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.42 (m, 5H), 7.33-7.25 (m, 3H), 7.15 (d, J = 6.7 Hz, 2H), 6.03 (s, 1H), 4.57 (s, 2H), 3.49 (quint, J = 8.2 Hz, 1H), 2.43-2.31 (m, 2H), 2.18 (s, 3H), 2.07-1.99 (m, 2H), 1.95-1.85 (m, 2H) | null | [('m', [], '5H', 7.54, 7.42), ('m', [], '3H', 7.33, 7.25), ('d', ['6.7Hz'], '2H', 7.15, 7.15), ('s', [], '1H', 6.03, 6.03), ('s', [], '2H', 4.57, 4.57), ('p', ['8.2Hz'], '1H', 3.49, 3.49), ('m', [], '2H', 2.43, 2.31), ('s', [], '3H', 2.18, 2.18), ('m', [], '2H', 2.07, 1.99), ('m', [], '2H', 1.95, 1.85)] | 23 | 12 | 23 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(C2CCC2)(=O)=O)cc1 | 10 | 11 | [0.14995474 0.82578131 0.2573809 0.90234382] | [0.14802163 0.09433594 0.84946742 0.30117189] | 13C NMR | 100 MHz | CDCl3 | 169.9, 152.2, 136.2, 132.0, 131.3, 129.7, 128.5, 128.3, 128.1, 127.6, 124.5, 55.6, 50.2 , 22.9, 21.8, 16.7 | null | [(169.9, None, None), (152.2, None, None), (136.2, None, None), (132.0, None, None), (131.3, None, None), (129.7, None, None), (128.5, None, None), (128.3, None, None), (128.1, None, None), (127.6, None, None), (124.5, None, None), (55.6, None, None), (50.2, None, None), (22.9, None, None), (21.8, None, None), (16.7, N... | 21 | 16 | 16 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)C2CCCC2)cc1 | 11 | 11 | [0.14995474 0.3433594 0.26069481 0.4214844 ] | [0.14857395 0.43671876 0.84891508 0.64453125] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.49 (m, 3H), 7.49-7.40 (m, 2H), 7.33-7.26 (m, 3H), 7.20-7.14 (m, 2H), 6.10 (s, 1H), 4.60 (s, 2H), 3.20-3.08 (m, 1H), 2.23 (s, 3H), 1.98-1.89 (m, 2H), 1.83-1.76 (m, 2H), 1.73-1.67 (m, 2H), 1.60-1.50 (m, 2H) | null | [('m', [], '3H', 7.54, 7.49), ('m', [], '2H', 7.49, 7.4), ('m', [], '3H', 7.33, 7.26), ('m', [], '2H', 7.2, 7.14), ('s', [], '1H', 6.1, 6.1), ('s', [], '2H', 4.6, 4.6), ('m', [], '1H', 3.2, 3.08), ('s', [], '3H', 2.23, 2.23), ('m', [], '2H', 1.98, 1.89), ('m', [], '2H', 1.83, 1.76), ('m', [], '2H', 1.73, 1.67), ('m', [... | 25 | 12 | 25 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)C2CCCC2)cc1 | 11 | 11 | [0.14995474 0.3433594 0.26069481 0.4214844 ] | [0.14857395 0.43671876 0.84891508 0.64453125] | 13C NMR | 100 MHz | CDCl3 | 170.2, 151.9, 136.4, 132.3, 131.4, 129.8, 128.7, 128.5, 128.3, 127.8, 125.8, 63.1, 50.6, 26.7, 26.0, 23.1 | null | [(170.2, None, None), (151.9, None, None), (136.4, None, None), (132.3, None, None), (131.4, None, None), (129.8, None, None), (128.7, None, None), (128.5, None, None), (128.3, None, None), (127.8, None, None), (125.8, None, None), (63.1, None, None), (50.6, None, None), (26.7, None, None), (26.0, None, None), (23.1, N... | 22 | 16 | 16 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)C2CCCCC2)cc1 | 11 | 11 | [0.14995474 0.68437503 0.26290409 0.76562507] | [0.14691699 0.77968751 0.84836274 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.40 (m, 5H), 7.34-7.26 (m, 3H), 7.20-7.14 (m, 2H), 6.06 (s, 1H), 4.62 (s, 2H), 2.52 (tt, J = 12.1, 3.3 Hz, 1H), 2.22 (s, 3H), 1.90 (d, J = 12.2 Hz, 2H), 1.84-1.76 (m, 2H), 1.67-1.59 (m, 1H), 1.31 (ddd, J = 24.9, 12.5, 3.3 Hz, 2H), 1.10 (s, 3H) | null | [('m', [], '5H', 7.52, 7.4), ('m', [], '3H', 7.34, 7.26), ('m', [], '2H', 7.2, 7.14), ('s', [], '1H', 6.06, 6.06), ('s', [], '2H', 4.62, 4.62), ('tt', ['12.1Hz', '3.3Hz'], '1H', 2.52, 2.52), ('s', [], '3H', 2.22, 2.22), ('d', ['12.2Hz'], '2H', 1.9, 1.9), ('m', [], '2H', 1.84, 1.76), ('m', [], '1H', 1.67, 1.59), ('ddd',... | 27 | 13 | 27 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)C2CCCCC2)cc1 | 11 | 11 | [0.14995474 0.68437503 0.26290409 0.76562507] | [0.14691699 0.77968751 0.84836274 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 170.1, 151.9, 136.4, 132.2, 131.1, 129.5, 128.6, 128.2, 128.1, 127.6, 124.1, 62.8, 50.2, 24.8, 24.6, 23.0 | null | [(170.1, None, None), (151.9, None, None), (136.4, None, None), (132.2, None, None), (131.1, None, None), (129.5, None, None), (128.6, None, None), (128.2, None, None), (128.1, None, None), (127.6, None, None), (124.1, None, None), (62.8, None, None), (50.2, None, None), (24.8, None, None), (24.6, None, None), (23.0, N... | 23 | 17 | 16 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)[C@H]2CC=CCC2)cc1 | 12 | 12 | [0.14940243 0.63046881 0.25848553 0.70781253] | [0.14636467 0.72343753 0.85001971 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.41 (m, 5H), 7.35-7.26 (m, 3H), 7.19-7.15 (m, 2H), 6.09 (s, 1H), 5.69-5.64 (m, 1H), 5.62-5.56 (m, 1H), 4.68 (d, J = 15.1 Hz, 1H), 4.57 (d, J = 15.1 Hz, 1H), 2.86-2.77 (m, 1H), 2.23-2.14 (m, 6H), 2.05-1.94 (m, 2H), 1.61-1.49 (m, 1H) | null | [('m', [], '5H', 7.52, 7.41), ('m', [], '3H', 7.35, 7.26), ('m', [], '2H', 7.19, 7.15), ('s', [], '1H', 6.09, 6.09), ('m', [], '1H', 5.69, 5.64), ('m', [], '1H', 5.62, 5.56), ('d', ['15.1Hz'], '1H', 4.68, 4.68), ('d', ['15.1Hz'], '1H', 4.57, 4.57), ('m', [], '1H', 2.86, 2.77), ('m', [], '6H', 2.23, 2.14), ('m', [], '2H... | 25 | 15 | 25 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)[C@H]2CC=CCC2)cc1 | 12 | 12 | [0.14940243 0.63046881 0.25848553 0.70781253] | [0.14636467 0.72343753 0.85001971 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 170.3, 152.5, 136.4, 132.2, 131.3, 129.7, 128.7 , 128.4, 128.2, 127.8, 126.6, 123.9, 123.3, 59.6, 50.5, 24.2, 23.8, 23.2, 21.0 | null | [(170.3, None, None), (152.5, None, None), (136.4, None, None), (132.2, None, None), (131.3, None, None), (129.7, None, None), (128.7, None, None), (128.4, None, None), (128.2, None, None), (127.8, None, None), (126.6, None, None), (123.9, None, None), (123.3, None, None), (59.6, None, None), (50.5, None, None), (24.2,... | 23 | 19 | 19 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)C2CN(C(OC(C)(C)C)=O)C2)cc1 | 13 | 13 | [0.14995474 0.14765626 0.28996775 0.22695314] | [0.1474693 0.2417969 0.84781045 0.45000003] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.52 (m, 1H), 7.49-7.43 (m, 4H), 7.36-7.28 (m, 3H), 7.17-7.12 (m, 2H), 6.11 (s, 1H), 4.63 (s, 2H), 4.02 (d, J = 4.7 Hz, 2H), 3.90 (t, J = 9.0 Hz, 2H), 3.55 (tt, J = 8.4, 5.6 Hz, 1H), 2.15 (s, 3H), 1.40 (s, 9H) | null | [('m', [], '1H', 7.59, 7.52), ('m', [], '4H', 7.49, 7.43), ('m', [], '3H', 7.36, 7.28), ('m', [], '2H', 7.17, 7.12), ('s', [], '1H', 6.11, 6.11), ('s', [], '2H', 4.63, 4.63), ('d', ['4.7Hz'], '2H', 4.02, 4.02), ('t', ['9.0Hz'], '2H', 3.9, 3.9), ('tt', ['8.4Hz', '5.6Hz'], '1H', 3.55, 3.55), ('s', [], '3H', 2.15, 2.15), ... | 30 | 12 | 30 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)C2CN(C(OC(C)(C)C)=O)C2)cc1 | 13 | 13 | [0.14995474 0.14765626 0.28996775 0.22695314] | [0.1474693 0.2417969 0.84781045 0.45000003] | 13C NMR | 100 MHz | CDCl3 | 170.3, 155.4, 153.9, 136.1, 132.0, 131.8, 129.8, 128.8, 128.6, 128.0, 127.9, 122.7, 80.5, 50.9, 50.3, 28.1, 23.3 | null | [(170.3, None, None), (155.4, None, None), (153.9, None, None), (136.1, None, None), (132.0, None, None), (131.8, None, None), (129.8, None, None), (128.8, None, None), (128.6, None, None), (128.0, None, None), (127.9, None, None), (122.7, None, None), (80.5, None, None), (50.9, None, None), (50.3, None, None), (28.1, ... | 25 | 18 | 17 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)C2CCOCC2)cc1 | 13 | 13 | [0.14995474 0.49023441 0.266218 0.57070314] | [0.14802163 0.58437501 0.84836274 0.79375003] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.49 (m, 1H), 7.45 (d, J = 4.4 Hz, 4H), 7.36-7.26 (m, 3H), 7.19-7.15 (m, 2H), 6.10 (s, 1H), 4.63 (s, 2H), 3.99 (dt, J = 11.5, 3.3 Hz, 2H), 3.23-3.15 (m, 2H), 2.80-2.69 (m, 1H), 2.20 (s, 3H), 1.73-1.67 (m, 4H) | null | [('m', [], '1H', 7.55, 7.49), ('d', ['4.4Hz'], '4H', 7.45, 7.45), ('m', [], '3H', 7.36, 7.26), ('m', [], '2H', 7.19, 7.15), ('s', [], '1H', 6.1, 6.1), ('s', [], '2H', 4.63, 4.63), ('dt', ['11.5Hz', '3.3Hz'], '2H', 3.99, 3.99), ('m', [], '2H', 3.23, 3.15), ('m', [], '1H', 2.8, 2.69), ('s', [], '3H', 2.2, 2.2), ('m', [],... | 25 | 12 | 25 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(=O)(=O)C2CCOCC2)cc1 | 13 | 13 | [0.14995474 0.49023441 0.266218 0.57070314] | [0.14802163 0.58437501 0.84836274 0.79375003] | 13C NMR | 100 MHz | CDCl3 | 170.4, 152.7, 136.3, 132.2, 131.3, 129.6 , 128.7, 128.4, 128.0, 127.8, 123.2, 66.2, 59.9, 50.6, 24.7, 23.3 | null | [(170.4, None, None), (152.7, None, None), (136.3, None, None), (132.2, None, None), (131.3, None, None), (129.6, None, None), (128.7, None, None), (128.4, None, None), (128.0, None, None), (127.8, None, None), (123.2, None, None), (66.2, None, None), (59.9, None, None), (50.6, None, None), (24.7, None, None), (23.3, N... | 22 | 16 | 16 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(C(C)C)(=O)=O)cc1 | 13 | 14 | [0.1502309 0.83437501 0.25241002 0.91250001] | [0.14691699 0.09394532 0.84891508 0.27421876] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.41 (m, 5H), 7.35-7.26 (m, 3H), 7.19-7.14 (m, 2H), 6.10 (s, 1H), 4.60 (s, 2H), 2.91-2.79 (m, 1H), 2.23 (s, 3H), 1.20 (d, J = 4.0 Hz, 6H) | null | [('m', [], '5H', 7.53, 7.41), ('m', [], '3H', 7.35, 7.26), ('m', [], '2H', 7.19, 7.14), ('s', [], '1H', 6.1, 6.1), ('s', [], '2H', 4.6, 4.6), ('m', [], '1H', 2.91, 2.79), ('s', [], '3H', 2.23, 2.23), ('d', ['4.0Hz'], '6H', 1.2, 1.2)] | 23 | 11 | 23 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(c2ccccc2)=C/S(C(C)C)(=O)=O)cc1 | 13 | 14 | [0.1502309 0.83437501 0.25241002 0.91250001] | [0.14691699 0.09394532 0.84891508 0.27421876] | 13C NMR | 100 MHz | CDCl3 | 170.2, 152.4, 136.4, 132.2, 131.2, 129.6, 128.7, 128.3, 128.1, 127.8,123.9, 54.9, 50.5, 23.1 ,15.0 | null | [(170.2, None, None), (152.4, None, None), (136.4, None, None), (132.2, None, None), (131.2, None, None), (129.6, None, None), (128.7, None, None), (128.3, None, None), (128.1, None, None), (127.8, None, None), (123.9, None, None), (54.9, None, None), (50.5, None, None), (23.1, None, None), (15.0, None, None)] | 20 | 15 | 15 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(C(CC)C)(=O)=O)c2ccccc2)C(C)=O)cc1 | 14 | 14 | [0.1502309 0.31601565 0.26815112 0.39492189] | [0.14802163 0.40781252 0.84836274 0.6171875 ] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.39 (m, 5H), 7.35-7.24 (m, 3H), 7.19-7.12 (m, 2H), 6.08 (s, 1H), 4.67-4.55 (m, 2H), 2.63-2.51 (m, 1H), 2.23 (s, 3H), 1.90-1.81 (m, 1H), 1.40-1.31 (m, 1H), 1.19 (d, J = 6.9 Hz, 3H), 0.90 (t, J = 7.5 Hz, 3H) | null | [('m', [], '5H', 7.54, 7.39), ('m', [], '3H', 7.35, 7.24), ('m', [], '2H', 7.19, 7.12), ('s', [], '1H', 6.08, 6.08), ('m', [], '2H', 4.67, 4.55), ('m', [], '1H', 2.63, 2.51), ('s', [], '3H', 2.23, 2.23), ('m', [], '1H', 1.9, 1.81), ('m', [], '1H', 1.4, 1.31), ('d', ['6.9Hz'], '3H', 1.19, 1.19), ('t', ['7.5Hz'], '3H', 0... | 25 | 13 | 25 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(C(CC)C)(=O)=O)c2ccccc2)C(C)=O)cc1 | 14 | 14 | [0.1502309 0.31601565 0.26815112 0.39492189] | [0.14802163 0.40781252 0.84836274 0.6171875 ] | 13C NMR | 100 MHz | CDCl3 | 170.3, 152.3, 136.5, 132.4, 131.3, 129.8, 128.8, 128.4, 128.2 , 127.9, 124.5, 61.0, 50.6, 23.3, 22.1, 12.0, 11.1 | null | [(170.3, None, None), (152.3, None, None), (136.5, None, None), (132.4, None, None), (131.3, None, None), (129.8, None, None), (128.8, None, None), (128.4, None, None), (128.2, None, None), (127.9, None, None), (124.5, None, None), (61.0, None, None), (50.6, None, None), (23.3, None, None), (22.1, None, None), (12.0, N... | 21 | 17 | 17 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(=C/S(=O)(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1 | 14 | 14 | [0.14967859 0.65507815 0.2861015 0.73945317] | [0.14857395 0.75859378 0.84891508 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.39 (m, 5H), 7.36-7.26 (m, 3H), 7.20-7.16 (m, 2H), 6.10 (s, 1H), 4.61 (s, 2H), 2.25 (s, 3H), 2.09 (s, 3H), 1.81 (d, J = 2.5 Hz, 6H), 1.69 (d, J = 12.5 Hz, 3H), 1.59 (d, J = 12.0 Hz, 3H) | null | [('m', [], '5H', 7.51, 7.39), ('m', [], '3H', 7.36, 7.26), ('m', [], '2H', 7.2, 7.16), ('s', [], '1H', 6.1, 6.1), ('s', [], '2H', 4.61, 4.61), ('s', [], '3H', 2.25, 2.25), ('s', [], '3H', 2.09, 2.09), ('d', ['2.5Hz'], '6H', 1.81, 1.81), ('d', ['12.5Hz'], '3H', 1.69, 1.69), ('d', ['12.0Hz'], '3H', 1.59, 1.59)] | 31 | 12 | 31 |
10.1039_d4cc02865a | c1ccc(CN(C(C)=O)/C(=C/S(=O)(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1 | 14 | 14 | [0.14967859 0.65507815 0.2861015 0.73945317] | [0.14857395 0.75859378 0.84891508 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 170.3, 152.7, 136.6, 132.2, 130.9, 129.7, 128.7, 128.03, 128.02, 127.7, 120.4, 60.9, 50.3, 35.6, 34.3, 28.0, 23.1 | null | [(170.3, None, None), (152.7, None, None), (136.6, None, None), (132.2, None, None), (130.9, None, None), (129.7, None, None), (128.7, None, None), (128.03, None, None), (128.02, None, None), (127.7, None, None), (120.4, None, None), (60.9, None, None), (50.3, None, None), (35.6, None, None), (34.3, None, None), (28.0,... | 27 | 17 | 17 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(C23CCC(C(OC)=O)(CC2)CC3)(=O)=O)c2ccccc2)C(C)=O)cc1 | 15 | 15 | [0.14995474 0.14414063 0.32476386 0.23125001] | [0.14691699 0.2417969 0.84946742 0.45078127] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.39 (m, 5H), 7.34 (ddd, J = 8.6, 7.6, 6.1 Hz, 3H), 7.20-7.16 (m, 2H), 6.08 (s, 1H), 4.64 (s, 2H), 3.65 (s, 3H), 2.20 (s, 3H), 1.80 (dd, J = 10.6, 4.3 Hz, 6H), 1.73 (dd, J = 10.6, 4.3 Hz, 6H) | null | [('m', [], '5H', 7.49, 7.39), ('ddd', ['8.6Hz', '7.6Hz', '6.1Hz'], '3H', 7.34, 7.34), ('m', [], '2H', 7.2, 7.16), ('s', [], '1H', 6.08, 6.08), ('s', [], '2H', 4.64, 4.64), ('s', [], '3H', 3.65, 3.65), ('s', [], '3H', 2.2, 2.2), ('dd', ['10.6Hz', '4.3Hz'], '6H', 1.8, 1.8), ('dd', ['10.6Hz', '4.3Hz'], '6H', 1.73, 1.73)] | 31 | 12 | 31 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(C23CCC(C(OC)=O)(CC2)CC3)(=O)=O)c2ccccc2)C(C)=O)cc1 | 15 | 15 | [0.14995474 0.14414063 0.32476386 0.23125001] | [0.14691699 0.2417969 0.84946742 0.45078127] | 13C NMR | 100 MHz | CDCl3 | 176.5, 170.3, 152.7, 136.6, 132.1, 131.0, 129.7, 128.7, 128.0, 127.9, 127.7, 120.8, 59.6, 51.9, 50.6, 38.7, 27.4, 23.7, 23.1 | null | [(176.5, None, None), (170.3, None, None), (152.7, None, None), (136.6, None, None), (132.1, None, None), (131.0, None, None), (129.7, None, None), (128.7, None, None), (128.0, None, None), (127.9, None, None), (127.7, None, None), (120.8, None, None), (59.6, None, None), (51.9, None, None), (50.6, None, None), (38.7, ... | 27 | 19 | 19 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(C23CC(C(OC)=O)(C2)C3)(=O)=O)c2ccccc2)C(C)=O)cc1 | 15 | 15 | [0.14995474 0.48828129 0.31509827 0.57265626] | [0.14802163 0.58515629 0.84946742 0.79296882] | 1H NMR | 400 MHz | CDCl3 | 7.51 (dq, J = 8.3, 4.3 Hz, 1H), 7.43 (d, J = 4.4 Hz, 4H), 7.36-7.27 (m, 3H), 7.16-7.12 (m, 2H), 6.10 (s, 1H), 4.60 (s, 2H), 3.68 (s, 3H), 2.24 (s, 3H), 2.21 (s, 6H) | null | [('dq', ['8.3Hz', '4.3Hz'], '1H', 7.51, 7.51), ('d', ['4.4Hz'], '4H', 7.43, 7.43), ('m', [], '3H', 7.36, 7.27), ('m', [], '2H', 7.16, 7.12), ('s', [], '1H', 6.1, 6.1), ('s', [], '2H', 4.6, 4.6), ('s', [], '3H', 3.68, 3.68), ('s', [], '3H', 2.24, 2.24), ('s', [], '6H', 2.21, 2.21)] | 25 | 11 | 25 |
10.1039_d4cc02865a | c1ccc(CN(/C(=C/S(C23CC(C(OC)=O)(C2)C3)(=O)=O)c2ccccc2)C(C)=O)cc1 | 15 | 15 | [0.14995474 0.48828129 0.31509827 0.57265626] | [0.14802163 0.58515629 0.84946742 0.79296882] | 13C NMR | 100 MHz | CDCl3 | 170.1, 168.0, 153.5, 136.2, 131.8, 131.4, 129.7, 128.7, 128.3, 128.0, 127.8, 122.4 , 52.1, 51.8, 51.3 50.3, 36.3, 23.0 | null | [(170.1, None, None), (51.3, None, None), (168.0, None, None), (153.5, None, None), (136.2, None, None), (131.8, None, None), (131.4, None, None), (129.7, None, None), (128.7, None, None), (128.3, None, None), (128.0, None, None), (127.8, None, None), (122.4, None, None), (52.1, None, None), (51.8, None, None), (50.3, ... | 24 | 18 | 18 |
10.1039_d4cc02865a | S(C[C@@]1(C)C=C(c2ccccc2)N(C(C)=O)C1=O)(C)(=O)=O | 15 | 16 | [0.15078323 0.83046876 0.29438629 0.89765629] | [0.14802163 0.09394532 0.84836274 0.27421876] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.31 (m, 3H), 7.28-7.24 (m, 2H), 5.64 (s, 1H), 3.54 (d, J = 14.3 Hz, 1H), 3.39 (d, J = 14.2 Hz, 1H), 2.85 (s, 3H), 2.55 (s, 3H), 1.41 (s, 3H) | null | [('m', [], '3H', 7.35, 7.31), ('m', [], '2H', 7.28, 7.24), ('s', [], '1H', 5.64, 5.64), ('d', ['14.3Hz'], '1H', 3.54, 3.54), ('d', ['14.2Hz'], '1H', 3.39, 3.39), ('s', [], '3H', 2.85, 2.85), ('s', [], '3H', 2.55, 2.55), ('s', [], '3H', 1.41, 1.41)] | 17 | 8 | 17 |
10.1039_d4cc02865a | S(C[C@@]1(C)C=C(c2ccccc2)N(C(C)=O)C1=O)(C)(=O)=O | 15 | 16 | [0.15078323 0.83046876 0.29438629 0.89765629] | [0.14802163 0.09394532 0.84836274 0.27421876] | 13C NMR | 100 MHz | CDCl3 | 179.6, 169.2, 143.4, 132.5, 128.4 , 127.8, 126.6, 114.8, 60.4, 47.2, 42.7, 25.9, 23.8 | null | [(179.6, None, None), (169.2, None, None), (143.4, None, None), (132.5, None, None), (128.4, None, None), (127.8, None, None), (126.6, None, None), (114.8, None, None), (60.4, None, None), (47.2, None, None), (42.7, None, None), (25.9, None, None), (23.8, None, None)] | 15 | 13 | 13 |
10.1039_d4cc02865a | S(CC1(C)C=C(c2ccc(C)cc2)N(C(C)=O)C1=O)(C)(=O)=O | 16 | 16 | [0.15050707 0.31640625 0.31896452 0.39218752] | [0.1474693 0.40781252 0.84946742 0.58906254] | 1H NMR | 400 MHz | CDCl3 | 7.15 (s, 4H), 5.61 (s, 1H), 3.54 (d, J = 14.2 Hz, 1H), 3.39 (d, J = 14.2 Hz, 1H), 2.87 (s, 3H), 2.55 (s, 3H), 2.35 (s, 3H), 1.42 (s, 3H) | null | [('s', [], '4H', 7.15, 7.15), ('s', [], '1H', 5.61, 5.61), ('d', ['14.2Hz'], '1H', 3.54, 3.54), ('d', ['14.2Hz'], '1H', 3.39, 3.39), ('s', [], '3H', 2.87, 2.87), ('s', [], '3H', 2.55, 2.55), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 1.42, 1.42)] | 19 | 8 | 19 |
10.1039_d4cc02865a | S(CC1(C)C=C(c2ccc(C)cc2)N(C(C)=O)C1=O)(C)(=O)=O | 16 | 16 | [0.15050707 0.31640625 0.31896452 0.39218752] | [0.1474693 0.40781252 0.84946742 0.58906254] | 13C NMR | 100 MHz | CDCl3 | 179.7, 169.3, 143.5, 138.4, 129.6, 128.5, 126.6, 114.2, 60.5, 47.3, 42.8, 26.0, 23.9, 21.2 | null | [(179.7, None, None), (169.3, None, None), (143.5, None, None), (138.4, None, None), (129.6, None, None), (128.5, None, None), (126.6, None, None), (114.2, None, None), (60.5, None, None), (47.3, None, None), (42.8, None, None), (26.0, None, None), (23.9, None, None), (21.2, None, None)] | 16 | 14 | 14 |
10.1039_d4cc02865a | S(CC1(C)C=C(c2cccc(C)c2)N(C(C)=O)C1=O)(C)(=O)=O | 16 | 16 | [0.15050707 0.6277344 0.29549095 0.71132814] | [0.14636467 0.72343753 0.84781045 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.24 (dd, J = 13.4, 5.8 Hz, 1H), 7.15 (d, J = 7.6 Hz, 1H), 7.10-7.03 (m, 2H), 5.64 (s, 1H), 3.56 (d, J = 14.2 Hz, 1H), 3.39 (d, J = 14.2 Hz, 1H), 2.89 (s, 3H), 2.56 (s, 3H), 2.35 (s, 3H), 1.43 (s, 3H) | null | [('dd', ['13.4Hz', '5.8Hz'], '1H', 7.24, 7.24), ('d', ['7.6Hz'], '1H', 7.15, 7.15), ('m', [], '2H', 7.1, 7.03), ('s', [], '1H', 5.64, 5.64), ('d', ['14.2Hz'], '1H', 3.56, 3.56), ('d', ['14.2Hz'], '1H', 3.39, 3.39), ('s', [], '3H', 2.89, 2.89), ('s', [], '3H', 2.56, 2.56), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 1.... | 19 | 10 | 19 |
10.1039_d4cc02865a | S(CC1(C)C=C(c2cccc(C)c2)N(C(C)=O)C1=O)(C)(=O)=O | 16 | 16 | [0.15050707 0.6277344 0.29549095 0.71132814] | [0.14636467 0.72343753 0.84781045 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 179.7, 169.3, 143.7, 137.6, 132.5, 129.3, 127.7, 127.3, 123.9, 114.5 , 60.5, 47.4, 42.9, 26.0, 24.0, 21.3 | null | [(179.7, None, None), (169.3, None, None), (143.7, None, None), (137.6, None, None), (132.5, None, None), (129.3, None, None), (127.7, None, None), (127.3, None, None), (123.9, None, None), (114.5, None, None), (60.5, None, None), (47.4, None, None), (42.9, None, None), (26.0, None, None), (24.0, None, None), (21.3, No... | 16 | 16 | 16 |
10.1039_d4cc02865a | S(C[C@@]1(C)C=C(c2ccccc2C)N(C(C)=O)C1=O)(C)(=O)=O | 17 | 17 | [0.15105939 0.14453126 0.29438629 0.2125 ] | [0.14857395 0.22304689 0.84946742 0.43046878] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.24 (m, 1H), 7.20-7.14 (m, 3H), 5.53 (s, 1H), 3.62 (d, J = 14.1 Hz, 1H), 3.39 (d, J = 14.1 Hz, 1H), 2.91 (s, 3H), 2.52 (s, 3H), 2.23 (s, 3H), 1.44 (s, 3H) | null | [('m', [], '1H', 7.29, 7.24), ('m', [], '3H', 7.2, 7.14), ('s', [], '1H', 5.53, 5.53), ('d', ['14.1Hz'], '1H', 3.62, 3.62), ('d', ['14.1Hz'], '1H', 3.39, 3.39), ('s', [], '3H', 2.91, 2.91), ('s', [], '3H', 2.52, 2.52), ('s', [], '3H', 2.23, 2.23), ('s', [], '3H', 1.44, 1.44)] | 19 | 10 | 19 |
10.1039_d4cc02865a | S(C[C@@]1(C)C=C(c2ccccc2C)N(C(C)=O)C1=O)(C)(=O)=O | 17 | 17 | [0.15105939 0.14453126 0.29438629 0.2125 ] | [0.14857395 0.22304689 0.84946742 0.43046878] | 13C NMR | 100 MHz | CDCl3 | 179.4, 168.9, 143.2, 132.9, 129.4, 128.6, 128.3, 125.3, 114.4, 60.2, 46.9, 42.8, 25.7, 24.6, 19.6 | null | [(179.4, None, None), (168.9, None, None), (143.2, None, None), (132.9, None, None), (129.4, None, None), (128.6, None, None), (128.3, None, None), (125.3, None, None), (114.4, None, None), (60.2, None, None), (46.9, None, None), (42.8, None, None), (25.7, None, None), (24.6, None, None), (19.6, None, None)] | 16 | 16 | 15 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2ccc(-c3ccccc3)cc2)N(C(C)=O)C1=O | 17 | 17 | [0.15078323 0.47421877 0.31426979 0.55078129] | [0.14691699 0.56640629 0.84836274 0.77421878] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.55 (m, 4H), 7.43 (t, J = 7.5 Hz, 2H), 7.38-7.32 (m, 3H), 5.70 (s, 1H), 3.57 (d, J = 14.1 Hz, 1H), 3.40 (d, J = 14.2 Hz, 1H), 2.88 (s, 3H), 2.59 (s, 3H), 1.43 (s, 3H) | null | [('m', [], '4H', 7.61, 7.55), ('t', ['7.5Hz'], '2H', 7.43, 7.43), ('m', [], '3H', 7.38, 7.32), ('s', [], '1H', 5.7, 5.7), ('d', ['14.1Hz'], '1H', 3.57, 3.57), ('d', ['14.2Hz'], '1H', 3.4, 3.4), ('s', [], '3H', 2.88, 2.88), ('s', [], '3H', 2.59, 2.59), ('s', [], '3H', 1.43, 1.43)] | 21 | 10 | 21 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2ccc(-c3ccccc3)cc2)N(C(C)=O)C1=O | 17 | 17 | [0.15078323 0.47421877 0.31426979 0.55078129] | [0.14691699 0.56640629 0.84836274 0.77421878] | 13C NMR | 100 MHz | CDCl3 | 179.7, 169.4, 143.3, 141.3, 140.3, 131.5, 128.7, 127.4, 127.2, 127.0, 126.5 , 114.9, 60.5, 47.4, 42.9, 26.0, 23.9 | null | [(179.7, None, None), (169.4, None, None), (143.3, None, None), (141.3, None, None), (140.3, None, None), (131.5, None, None), (128.7, None, None), (127.4, None, None), (127.2, None, None), (127.0, None, None), (126.5, None, None), (114.9, None, None), (60.5, None, None), (47.4, None, None), (42.9, None, None), (26.0, ... | 21 | 17 | 17 |
10.1039_d4cc02865a | COC(=O)c1ccc(C2=CC(CS(C)(=O)=O)(C)C(=O)N2C(C)=O)cc1 | 17 | 18 | [0.15133554 0.81484376 0.33470563 0.89453132] | [0.14691699 0.09394532 0.84946742 0.30156251] | 1H NMR | 400 MHz | CDCl3 | 8.04-7.99 (m, 2H), 7.38-7.31 (m, 2H), 5.75 (s, 1H), 3.92 (s, 3H), 3.60 (d, J = 14.1 Hz, 1H), 3.42 (d, J = 14.0 Hz, 1H), 2.92 (s, 3H), 2.58 (s, 3H), 1.46 (s, 3H) | null | [('m', [], '2H', 8.04, 7.99), ('m', [], '2H', 7.38, 7.31), ('s', [], '1H', 5.75, 5.75), ('s', [], '3H', 3.92, 3.92), ('d', ['14.1Hz'], '1H', 3.6, 3.6), ('d', ['14.0Hz'], '1H', 3.42, 3.42), ('s', [], '3H', 2.92, 2.92), ('s', [], '3H', 2.58, 2.58), ('s', [], '3H', 1.46, 1.46)] | 19 | 8 | 19 |
10.1039_d4cc02865a | COC(=O)c1ccc(C2=CC(CS(C)(=O)=O)(C)C(=O)N2C(C)=O)cc1 | 17 | 18 | [0.15133554 0.81484376 0.33470563 0.89453132] | [0.14691699 0.09394532 0.84946742 0.30156251] | 13C NMR | 100 MHz | CDCl3 | 179.4, 169.1, 166.5 , 142.7, 137.1, 129.9, 129.1, 126.8, 116.1, 60.4, 52.1, 47.5, 42.9 , 25.8, 23.9 | null | [(179.4, None, None), (169.1, None, None), (166.5, None, None), (142.7, None, None), (137.1, None, None), (129.9, None, None), (129.1, None, None), (126.8, None, None), (116.1, None, None), (60.4, None, None), (52.1, None, None), (47.5, None, None), (42.9, None, None), (25.8, None, None), (23.9, None, None)] | 17 | 15 | 15 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2cccc(F)c2)N(C(C)=O)C1=O | 18 | 18 | [0.15050707 0.34062503 0.29411015 0.42382816] | [0.14802163 0.4371094 0.84946742 0.69882818] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.27 (m, 1H), 7.07-6.96 (m, 3H), 5.70 (s, 1H), 3.58 (d, J = 14.0 Hz, 1H), 3.41 (d, J = 14.1 Hz, 1H), 2.91 (s, 3H), 2.57 (s, 3H), 1.45 (s, 3H) | null | [('m', [], '1H', 7.32, 7.27), ('m', [], '3H', 7.07, 6.96), ('s', [], '1H', 5.7, 5.7), ('d', ['14.0Hz'], '1H', 3.58, 3.58), ('d', ['14.1Hz'], '1H', 3.41, 3.41), ('s', [], '3H', 2.91, 2.91), ('s', [], '3H', 2.57, 2.57), ('s', [], '3H', 1.45, 1.45)] | 16 | 9 | 16 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2cccc(F)c2)N(C(C)=O)C1=O | 18 | 18 | [0.15050707 0.34062503 0.29411015 0.42382816] | [0.14802163 0.4371094 0.84946742 0.69882818] | 13C NMR | 100 MHz | CDCl3 | 179.4, 169.2, 162.1 (d, J = 245.0 Hz), 142.4 (d, J = 2.0 Hz), 134.7 (d, J = 9.0 Hz), 129.5 (d, J = 8.0 Hz), 122.6 (d, J = 3.0 Hz), 115.6, 115.4 (d, J = 21.0 Hz), 114.1 (d, J = 23.0 Hz), 60.5, 47.4, 42.9, 25.9, 23.9 | null | [(179.4, None, None), (169.2, None, None), (162.1, 'd', 245.0), (142.4, 'd', 2.0), (134.7, 'd', 9.0), (129.5, 'd', 8.0), (122.6, 'd', 3.0), (115.6, None, None), (115.4, 'd', 21.0), (114.1, 'd', 23.0), (60.5, None, None), (47.4, None, None), (42.9, None, None), (25.9, None, None), (23.9, None, None)] | 15 | 15 | 15 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2cccc(F)c2)N(C(C)=O)C1=O | 18 | 18 | [0.15050707 0.34062503 0.29411015 0.42382816] | [0.14802163 0.4371094 0.84946742 0.69882818] | 19F NMR | 376 MHz | CDCl3 | -113.12--113.24 (m) | null | [([-113.12, -113.24], 'm', None)] | 1 | 1 | 1 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2ccc(Cl)cc2)N(C(C)=O)C1=O | 18 | 18 | [0.15105939 0.74296878 0.31537444 0.81796881] | [0.14691699 0.83437501 0.84725811 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.32 (d, J = 8.6 Hz, 2H), 7.21 (d, J = 8.6 Hz, 2H), 5.67 (s, 1H), 3.59 (d, J = 14.0 Hz, 1H), 3.40 (d, J = 14.0 Hz, 1H), 2.92 (s, 3H), 2.57 (s, 3H), 1.46 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 7.32, 7.32), ('d', ['8.6Hz'], '2H', 7.21, 7.21), ('s', [], '1H', 5.67, 5.67), ('d', ['14.0Hz'], '1H', 3.59, 3.59), ('d', ['14.0Hz'], '1H', 3.4, 3.4), ('s', [], '3H', 2.92, 2.92), ('s', [], '3H', 2.57, 2.57), ('s', [], '3H', 1.46, 1.46)] | 16 | 7 | 16 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2ccc(Cl)cc2)N(C(C)=O)C1=O | 18 | 18 | [0.15105939 0.74296878 0.31537444 0.81796881] | [0.14691699 0.83437501 0.84725811 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 179.5, 169.3, 142.7, 134.5, 131.2, 128.3, 128.1, 115.3, 60.5, 47.4, 43.0, 26.0, 24.0 | null | [(179.5, None, None), (169.3, None, None), (142.7, None, None), (134.5, None, None), (131.2, None, None), (128.3, None, None), (128.1, None, None), (115.3, None, None), (60.5, None, None), (47.4, None, None), (43.0, None, None), (26.0, None, None), (24.0, None, None)] | 15 | 13 | 13 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2ccccc2Br)N(C(C)=O)C1=O | 19 | 19 | [0.15050707 0.228125 0.29328166 0.29531251] | [0.1474693 0.30703126 0.84946742 0.54296879] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 8.0 Hz, 1H), 7.30 (dd, J = 12.9, 6.0 Hz, 2H), 7.25-7.18 (m, 1H), 5.62 (s, 1H), 3.58 (d, J = 12.8 Hz, 1H), 3.42 (d, J = 14.1 Hz, 1H), 2.92 (s, 3H), 2.53 (s, 3H), 1.46 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.53, 7.53), ('dd', ['12.9Hz', '6.0Hz'], '2H', 7.3, 7.3), ('m', [], '1H', 7.25, 7.18), ('s', [], '1H', 5.62, 5.62), ('d', ['12.8Hz'], '1H', 3.58, 3.58), ('d', ['14.1Hz'], '1H', 3.42, 3.42), ('s', [], '3H', 2.92, 2.92), ('s', [], '3H', 2.53, 2.53), ('s', [], '3H', 1.46, 1.46)] | 16 | 9 | 16 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2ccsc2)N(C(C)=O)C1=O | 19 | 19 | [0.15050707 0.58046876 0.29134855 0.64765629] | [0.14802163 0.65781256 0.84836274 0.86562501] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.23 (m, 2H), 7.01 (dd, J = 5.0, 1.3 Hz, 1H), 5.71 (s, 1H), 3.55 (d, J = 14.1 Hz, 1H), 3.39 (d, J = 14.1 Hz, 1H), 2.90 (s, 3H), 2.57 (s, 3H), 1.44 (s, 3H) | null | [('m', [], '2H', 7.32, 7.23), ('dd', ['5.0Hz', '1.3Hz'], '1H', 7.01, 7.01), ('s', [], '1H', 5.71, 5.71), ('d', ['14.1Hz'], '1H', 3.55, 3.55), ('d', ['14.1Hz'], '1H', 3.39, 3.39), ('s', [], '3H', 2.9, 2.9), ('s', [], '3H', 2.57, 2.57), ('s', [], '3H', 1.44, 1.44)] | 15 | 8 | 15 |
10.1039_d4cc02865a | CS(=O)(=O)CC1(C)C=C(c2ccsc2)N(C(C)=O)C1=O | 19 | 19 | [0.15050707 0.58046876 0.29134855 0.64765629] | [0.14802163 0.65781256 0.84836274 0.86562501] | 13C NMR | 100 MHz | CDCl3 | 179.5, 169.4, 138.8, 132.8, 127.2, 124.9, 123.5, 114.5, 60.4, 47.1, 42.9, 26.1, 23.9 | null | [(179.5, None, None), (169.4, None, None), (138.8, None, None), (132.8, None, None), (127.2, None, None), (124.9, None, None), (123.5, None, None), (114.5, None, None), (60.4, None, None), (47.1, None, None), (42.9, None, None), (26.1, None, None), (23.9, None, None)] | 13 | 13 | 13 |
10.1039_d4cc02865a | S(CC1(C)C=C(c2ccc3ccccc3c2)N(C(C)=O)C1=O)(C)(=O)=O | 20 | 20 | [0.15078323 0.09628907 0.32586852 0.16855469] | [0.14857395 0.18632814 0.84946742 0.39492189] | 1H NMR | 400 MHz | CDCl3 | 7.80 (dt, J = 13.8, 6.1 Hz, 4H), 7.47 (dd, J = 6.2, 3.2 Hz, 2H), 7.30 (dd, J = 8.5, 1.8 Hz, 1H), 5.70 (s, 1H), 3.54 (d, J = 14.1 Hz, 1H), 3.36 (d, J = 14.2 Hz, 1H), 2.83 (s, 3H), 2.58 (s, 3H), 1.41 (s, 3H) | null | [('dt', ['13.8Hz', '6.1Hz'], '4H', 7.8, 7.8), ('dd', ['6.2Hz', '3.2Hz'], '2H', 7.47, 7.47), ('dd', ['8.5Hz', '1.8Hz'], '1H', 7.3, 7.3), ('s', [], '1H', 5.7, 5.7), ('d', ['14.1Hz'], '1H', 3.54, 3.54), ('d', ['14.2Hz'], '1H', 3.36, 3.36), ('s', [], '3H', 2.83, 2.83), ('s', [], '3H', 2.58, 2.58), ('s', [], '3H', 1.41, 1.4... | 19 | 12 | 19 |
10.1039_d4cc02865a | S(CC1(C)C(=O)N(C(C)=O)C2=C1CCc1ccccc12)(C)(=O)=O | 20 | 20 | [0.15050707 0.43125002 0.29687175 0.50000004] | [0.1474693 0.51015626 0.84946742 0.71953128] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.15 (m, 3H), 6.92-6.87 (m, 1H), 3.57 (d, J = 14.1 Hz, 1H), 3.42 (d, J = 14.1 Hz, 1H), 3.03 (td, J = 14.3, 6.7 Hz, 1H), 2.86-2.79 (m, 4H), 2.65 (s, 3H), 2.48-2.36 (m, 1H), 2.28-2.18 (m, 1H), 1.27 (s, 3H) | null | [('m', [], '3H', 7.18, 7.15), ('m', [], '1H', 6.92, 6.87), ('d', ['14.1Hz'], '1H', 3.57, 3.57), ('d', ['14.1Hz'], '1H', 3.42, 3.42), ('td', ['14.3Hz', '6.7Hz'], '1H', 3.03, 3.03), ('m', [], '4H', 2.86, 2.79), ('s', [], '3H', 2.65, 2.65), ('m', [], '1H', 2.48, 2.36), ('m', [], '1H', 2.28, 2.18), ('s', [], '3H', 1.27, 1.... | 19 | 10 | 19 |
10.1039_d4cc02865a | S(CC1(C)C(=O)N(C(C)=O)C2=C1CCc1ccccc12)(C)(=O)=O | 20 | 20 | [0.15050707 0.43125002 0.29687175 0.50000004] | [0.1474693 0.51015626 0.84946742 0.71953128] | 13C NMR | 100 MHz | CDCl3 | 180.3, 169.6, 135.9, 135.2, 127.5, 127.4, 127.3, 126.8, 125.7, 124.0, 60.0, 48.4, 42.4, 27.9, 25.5, 22.3, 20.2 | null | [(180.3, None, None), (169.6, None, None), (135.9, None, None), (135.2, None, None), (127.5, None, None), (127.4, None, None), (127.3, None, None), (126.8, None, None), (125.7, None, None), (124.0, None, None), (60.0, None, None), (48.4, None, None), (42.4, None, None), (27.9, None, None), (25.5, None, None), (22.3, No... | 17 | 17 | 17 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccccc23)ccccc1 | 2 | 2 | [0.14967859 0.14589844 0.31868836 0.19218751] | [0.14691699 0.20546876 0.84891508 0.35585939] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 8.7 Hz, 2H), 7.59-7.45 (m, 8H), 7.41 (d, J = 8.7 Hz, 2H), 7.30 (t, J = 7.5 Hz, 1H) | null | [('d', ['8.7Hz'], '2H', 7.8, 7.8), ('m', [], '8H', 7.59, 7.45), ('d', ['8.7Hz'], '2H', 7.41, 7.41), ('t', ['7.5Hz'], '1H', 7.3, 7.3)] | 13 | 9 | 13 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccccc23)ccccc1 | 2 | 2 | [0.14967859 0.14589844 0.31868836 0.19218751] | [0.14691699 0.20546876 0.84891508 0.35585939] | 13C NMR | 100 MHz | CDCl3 | 154.48, 145.35, 140.50, 138.64, 130.07, 129.43, 129.31, 129.02, 128.51, 128.50, 128.29, 128.14, 127.68, 124.29, 122.29, 112.25 | null | [(154.48, None, None), (145.35, None, None), (140.5, None, None), (138.64, None, None), (130.07, None, None), (129.43, None, None), (129.31, None, None), (129.02, None, None), (128.51, None, None), (128.5, None, None), (128.29, None, None), (128.14, None, None), (127.68, None, None), (124.29, None, None), (122.29, None... | 20 | 16 | 16 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccccc3Cl)oc3ccccc23)ccccc1 | 2 | 2 | [0.1502309 0.39609377 0.29383398 0.44218753] | [0.1474693 0.45546876 0.84836274 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 7.82 (s, 1H), 7.74 (d, J = 7.9 Hz, 1H), 7.58 (d, J = 8.4 Hz, 1H), 7.56-7.47 (m, 8H), 7.39 (t, J = 7.9 Hz, 1H), 7.31 (t, J = 7.5 Hz, 1H) | null | [('s', [], '1H', 7.82, 7.82), ('d', ['7.9Hz'], '1H', 7.74, 7.74), ('d', ['8.4Hz'], '1H', 7.58, 7.58), ('m', [], '8H', 7.56, 7.47), ('t', ['7.9Hz'], '1H', 7.39, 7.39), ('t', ['7.5Hz'], '1H', 7.31, 7.31)] | 13 | 11 | 13 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccccc3Cl)oc3ccccc23)ccccc1 | 2 | 2 | [0.1502309 0.39609377 0.29383398 0.44218753] | [0.1474693 0.45546876 0.84836274 0.60703127] | 13C NMR | 100 MHz | CDCl3 | 154.56, 145.15, 141.85, 135.28, 133.89, 130.43, 130.06, 129.13, 128.60, 128.54, 128.45, 128.34, 127.91, 127.70, 125.94, 124.35, 122.35, 112.34 | null | [(154.56, None, None), (145.15, None, None), (141.85, None, None), (135.28, None, None), (133.89, None, None), (130.43, None, None), (130.06, None, None), (129.13, None, None), (128.6, None, None), (128.54, None, None), (128.45, None, None), (128.34, None, None), (127.91, None, None), (127.7, None, None), (125.94, None... | 20 | 18 | 18 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(F)cc3)oc3ccccc23)ccccc1 | 2 | 2 | [0.1502309 0.64609381 0.31565059 0.69218753] | [0.14857395 0.70546876 0.84891508 0.88359378] | 1H NMR | 400 MHz | CDCl3 | 7.92-7.83 (m, 2H), 7.59-7.46 (m, 8H), 7.30 (t, J = 7.5 Hz, 1H), 7.12 (t, J = 8.6 Hz, 2H) | null | [('m', [], '2H', 7.92, 7.83), ('m', [], '8H', 7.59, 7.46), ('t', ['7.5Hz'], '1H', 7.3, 7.3), ('t', ['8.6Hz'], '2H', 7.12, 7.12)] | 13 | 9 | 13 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(F)cc3)oc3ccccc23)ccccc1 | 2 | 2 | [0.1502309 0.64609381 0.31565059 0.69218753] | [0.14857395 0.70546876 0.84891508 0.88359378] | 13C NMR | 100 MHz | CDCl3 | 165.78 (d, J = 256.8 Hz), 154.45, 145.62, 136.24, 130.81 (d, J = 9.8 Hz), 130.10, 129.01, 128.59, 128.43, 128.30, 127.86, 127.73, 124.27, 122.29, 116.46 (d, J = 22.8 Hz), 112.27 | null | [(165.78, 'd', 256.8), (154.45, None, None), (145.62, None, None), (136.24, None, None), (130.81, 'd', 9.8), (130.1, None, None), (129.01, None, None), (128.59, None, None), (128.43, None, None), (128.3, None, None), (127.86, None, None), (127.73, None, None), (124.27, None, None), (122.29, None, None), (116.46, 'd', 2... | 20 | 16 | 16 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(F)cc3)oc3ccccc23)ccccc1 | 2 | 2 | [0.1502309 0.64609381 0.31565059 0.69218753] | [0.14857395 0.70546876 0.84891508 0.88359378] | 19F NMR | 376 MHz | CDCl3 | -102.86 | null | [(-102.86, None, None)] | 1 | 1 | 1 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Br)cc3)oc3ccccc23)ccccc1 | 3 | 3 | [0.14967859 0.09042969 0.32227844 0.13613282] | [0.14691699 0.15 0.84836274 0.30039065] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 8.6 Hz, 2H), 7.57 (d, J = 8.6 Hz, 2H), 7.55-7.43 (m, 8H), 7.29 (t, J = 7.5 Hz, 1H) | null | [('d', ['8.6Hz'], '2H', 7.71, 7.71), ('d', ['8.6Hz'], '2H', 7.57, 7.57), ('m', [], '8H', 7.55, 7.43), ('t', ['7.5Hz'], '1H', 7.29, 7.29)] | 13 | 9 | 13 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Br)cc3)oc3ccccc23)ccccc1 | 3 | 3 | [0.14967859 0.09042969 0.32227844 0.13613282] | [0.14691699 0.15 0.84836274 0.30039065] | 13C NMR | 100 MHz | CDCl3 | 154.53, 145.33, 139.21, 132.45, 130.11, 129.38, 129.19, 129.06, 128.54, 128.32, 128.23, 127.72, 124.32, 122.33, 112.30 | null | [(154.53, None, None), (145.33, None, None), (139.21, None, None), (132.45, None, None), (130.11, None, None), (129.38, None, None), (129.19, None, None), (129.06, None, None), (128.54, None, None), (128.32, None, None), (128.23, None, None), (127.72, None, None), (124.32, None, None), (122.33, None, None), (112.3, Non... | 20 | 16 | 15 |
10.1039_c8cc06451b | c1(-c2c(S(c3ccc(C(F)(F)F)cc3)(=O)=O)oc3ccccc23)ccccc1 | 3 | 3 | [0.14940243 0.34082035 0.32973474 0.38613283] | [0.14691699 0.40000002 0.85057205 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 8.3 Hz, 2H), 7.72 (d, J = 8.3 Hz, 2H), 7.58 (d, J = 8.4 Hz, 1H), 7.56-7.47 (m, 7H), 7.32 (t, J = 7.5 Hz, 1H) | null | [('d', ['8.3Hz'], '2H', 7.99, 7.99), ('d', ['8.3Hz'], '2H', 7.72, 7.72), ('d', ['8.4Hz'], '1H', 7.58, 7.58), ('m', [], '7H', 7.56, 7.47), ('t', ['7.5Hz'], '1H', 7.32, 7.32)] | 13 | 9 | 13 |
10.1039_c8cc06451b | c1(-c2c(S(c3ccc(C(F)(F)F)cc3)(=O)=O)oc3ccccc23)ccccc1 | 3 | 3 | [0.14940243 0.34082035 0.32973474 0.38613283] | [0.14691699 0.40000002 0.85057205 0.57968752] | 13C NMR | 100 MHz | CDCl3 | 154.71, 144.82, 143.70, 135.30 (q, J = 33.1Hz), 130.13, 129.22, 129.02, 128.79, 128.47, 128.40, 127.68, 126.31 (q, J = 3.7 Hz), 124.46, 124.37, 123.01 (q, J = 271.6 Hz), 122.46, 112.38 | null | [(154.71, None, None), (144.82, None, None), (143.7, None, None), (135.3, 'q', 33.1), (130.13, None, None), (129.22, None, None), (129.02, None, None), (128.79, None, None), (128.47, None, None), (128.4, None, None), (127.68, None, None), (126.31, 'q', 3.7), (124.46, None, None), (124.37, None, None), (123.01, 'q', 271... | 21 | 17 | 17 |
10.1039_c8cc06451b | c1(-c2c(S(c3ccc(C(F)(F)F)cc3)(=O)=O)oc3ccccc23)ccccc1 | 3 | 3 | [0.14940243 0.34082035 0.32973474 0.38613283] | [0.14691699 0.40000002 0.85057205 0.57968752] | 19F NMR | 376 MHz | CDCl3 | -63.24 | null | [(-63.24, None, None)] | 3 | 1 | 1 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(C)cc3)oc3ccccc23)ccccc1 | 3 | 3 | [0.14940243 0.61875006 0.31288899 0.6640625 ] | [0.14691699 0.67812501 0.84836274 0.82890628] | 1H NMR | 400 MHz | CDCl3 | 7.76 (d, J = 8.3 Hz, 2H), 7.59-7.41 (m, 8H), 7.28 (d, J = 7.3 Hz, 1H), 7.24 (d, J = 7.9 Hz, 2H), 2.36 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.76, 7.76), ('m', [], '8H', 7.59, 7.41), ('d', ['7.3Hz'], '1H', 7.28, 7.28), ('d', ['7.9Hz'], '2H', 7.24, 7.24), ('s', [], '3H', 2.36, 2.36)] | 16 | 10 | 16 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(C)cc3)oc3ccccc23)ccccc1 | 3 | 3 | [0.14940243 0.61875006 0.31288899 0.6640625 ] | [0.14691699 0.67812501 0.84836274 0.82890628] | 13C NMR | 100 MHz | CDCl3 | 154.38, 146.13, 144.90, 137.27, 130.11, 129.75, 128.83, 128.80, 128.20, 128.16, 127.90, 127.82, 127.34, 124.10, 122.18, 112.21, 21.54 | null | [(154.38, None, None), (146.13, None, None), (144.9, None, None), (137.27, None, None), (130.11, None, None), (129.75, None, None), (128.83, None, None), (128.8, None, None), (128.2, None, None), (128.16, None, None), (127.9, None, None), (127.82, None, None), (127.34, None, None), (124.1, None, None), (122.18, None, N... | 21 | 17 | 17 |
10.1039_c8cc06451b | Cc1ccccc1S(=O)(=O)c1oc2ccccc2c1-c1ccccc1 | 4 | 4 | [0.14967859 0.09047852 0.29300549 0.13613282] | [0.14691699 0.15009766 0.84836274 0.30156251] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.0 Hz, 1H), 7.55-7.36 (m, 9H), 7.28 (t, J = 7.6 Hz, 1H), 7.22 (t, J = 7.7 Hz, 1H), 7.15 (d, J = 7.5 Hz, 1H), 2.40 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.96, 7.96), ('m', [], '9H', 7.55, 7.36), ('t', ['7.6Hz'], '1H', 7.28, 7.28), ('t', ['7.7Hz'], '1H', 7.22, 7.22), ('d', ['7.5Hz'], '1H', 7.15, 7.15), ('s', [], '3H', 2.4, 2.4)] | 16 | 12 | 16 |
10.1039_c8cc06451b | Cc1ccccc1S(=O)(=O)c1oc2ccccc2c1-c1ccccc1 | 4 | 4 | [0.14967859 0.09047852 0.29300549 0.13613282] | [0.14691699 0.15009766 0.84836274 0.30156251] | 13C NMR | 100 MHz | CDCl3 | 154.22, 145.93, 138.56, 137.83, 133.81, 132.40, 130.12, 129.89, 128.79, 128.55, 128.19, 128.14, 127.61, 127.53, 126.18, 124.19, 122.14, 112.24, 19.78 | null | [(154.22, None, None), (145.93, None, None), (138.56, None, None), (137.83, None, None), (133.81, None, None), (132.4, None, None), (130.12, None, None), (129.89, None, None), (128.79, None, None), (128.55, None, None), (128.19, None, None), (128.14, None, None), (127.61, None, None), (127.53, None, None), (126.18, Non... | 21 | 19 | 19 |
10.1039_c8cc06451b | COc1ccc(S(=O)(=O)c2oc3ccccc3c2-c2ccccc2)cc1 | 4 | 4 | [0.14967859 0.34082035 0.33581025 0.38613283] | [0.14636467 0.40000002 0.84891508 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 8.9 Hz, 2H), 7.60-7.41 (m, 8H), 7.30-7.24 (m, 1H), 6.91 (d, J = 8.9 Hz, 2H), 3.81 (s, 3H) | null | [('d', ['8.9Hz'], '2H', 7.81, 7.81), ('m', [], '8H', 7.6, 7.41), ('m', [], '1H', 7.3, 7.24), ('d', ['8.9Hz'], '2H', 6.91, 6.91), ('s', [], '3H', 3.81, 3.81)] | 16 | 10 | 16 |
10.1039_c8cc06451b | COc1ccc(S(=O)(=O)c2oc3ccccc3c2-c2ccccc2)cc1 | 4 | 4 | [0.14967859 0.34082035 0.33581025 0.38613283] | [0.14636467 0.40000002 0.84891508 0.55156253] | 13C NMR | 100 MHz | CDCl3 | 163.85, 154.31, 146.51, 131.66, 130.21, 130.14, 128.89, 128.81, 128.21, 128.07, 127.89, 126.85, 124.09, 122.16, 114.35, 112.21, 55.64 | null | [(163.85, None, None), (154.31, None, None), (146.51, None, None), (131.66, None, None), (130.21, None, None), (130.14, None, None), (128.89, None, None), (128.81, None, None), (128.21, None, None), (128.07, None, None), (127.89, None, None), (126.85, None, None), (124.09, None, None), (122.16, None, None), (114.35, No... | 21 | 17 | 17 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccccc3)oc3ccccc23)ccccc1 | 4 | 4 | [0.14967859 0.59140627 0.29300549 0.63671875] | [0.14691699 0.65000006 0.84836274 0.77421878] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 7.3 Hz, 2H), 7.59-7.42 (m, 11H), 7.28 (t, J = 7.2 Hz, 1H) | null | [('d', ['7.3Hz'], '2H', 7.88, 7.88), ('m', [], '11H', 7.59, 7.42), ('t', ['7.2Hz'], '1H', 7.28, 7.28)] | 14 | 10 | 14 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccccc3)oc3ccccc23)ccccc1 | 4 | 4 | [0.14967859 0.59140627 0.29300549 0.63671875] | [0.14691699 0.65000006 0.84836274 0.77421878] | 13C NMR | 100 MHz | CDCl3 | 154.41, 145.69, 140.10, 133.79, 130.08, 129.11, 128.90, 128.64, 128.30, 128.23, 127.80, 127.73, 124.17, 122.23, 112.24 | null | [(154.41, None, None), (145.69, None, None), (140.1, None, None), (133.79, None, None), (130.08, None, None), (129.11, None, None), (128.9, None, None), (128.64, None, None), (128.3, None, None), (128.23, None, None), (127.8, None, None), (127.73, None, None), (124.17, None, None), (122.23, None, None), (112.24, None, ... | 20 | 16 | 15 |
10.1039_c8cc06451b | c1(-c2c(S(c3ccc(OC)c(OC)c3)(=O)=O)oc3ccccc23)ccccc1 | 4 | 4 | [0.14967859 0.81250007 0.33553411 0.85937507] | [0.14691699 0.87187503 0.84725811 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.42 (m, 9H), 7.28 (t, J = 7.8 Hz, 1H), 7.21 (s, 1H), 6.88 (d, J = 8.4 Hz, 1H), 3.88 (s, 3H), 3.77 (s, 3H) | null | [('m', [], '9H', 7.6, 7.42), ('t', ['7.8Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 7.21, 7.21), ('d', ['8.4Hz'], '1H', 6.88, 6.88), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.77, 3.77)] | 18 | 12 | 18 |
10.1039_c8cc06451b | c1(-c2c(S(c3ccc(OC)c(OC)c3)(=O)=O)oc3ccccc23)ccccc1 | 4 | 4 | [0.14967859 0.81250007 0.33553411 0.85937507] | [0.14691699 0.87187503 0.84725811 0.91250001] | 13C NMR | 100 MHz | CDCl3 | 154.21, 153.51, 148.99, 146.58, 131.75, 130.14, 128.96, 128.79, 128.19, 128.08, 127.90, 126.80, 124.09, 122.18, 122.08, 112.18, 110.63, 109.85, 56.09, 55.95 | null | [(154.21, None, None), (153.51, None, None), (148.99, None, None), (146.58, None, None), (131.75, None, None), (130.14, None, None), (128.96, None, None), (128.79, None, None), (128.19, None, None), (128.08, None, None), (127.9, None, None), (126.8, None, None), (124.09, None, None), (122.18, None, None), (122.08, None... | 22 | 20 | 20 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc4ccccc4c3)oc3ccccc23)ccccc1 | 5 | 5 | [0.14995474 0.23007813 0.32310692 0.27500002] | [0.14691699 0.28906252 0.84836274 0.44062501] | 1H NMR | 400 MHz | CDCl3 | 8.45 (s, 1H), 7.91-7.82 (m, 3H), 7.81-7.76 (m, 1H), 7.65-7.48 (m, 9H), 7.45 (t, J = 7.8 Hz, 1H), 7.30-7.23 (m, 1H) | null | [('s', [], '1H', 8.45, 8.45), ('m', [], '3H', 7.91, 7.82), ('m', [], '1H', 7.81, 7.76), ('m', [], '9H', 7.65, 7.48), ('t', ['7.8Hz'], '1H', 7.45, 7.45), ('m', [], '1H', 7.3, 7.23)] | 16 | 14 | 16 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc4ccccc4c3)oc3ccccc23)ccccc1 | 5 | 5 | [0.14995474 0.23007813 0.32310692 0.27500002] | [0.14691699 0.28906252 0.84836274 0.44062501] | 13C NMR | 100 MHz | CDCl3 | 154.49, 145.99, 137.01, 135.25, 132.01, 130.22, 129.83, 129.46, 129.44, 129.34, 128.97, 128.80, 128.31, 128.27, 127.88, 127.84, 127.55, 124.19, 122.47, 122.24, 112.30 | null | [(154.49, None, None), (145.99, None, None), (137.01, None, None), (135.25, None, None), (132.01, None, None), (130.22, None, None), (129.83, None, None), (129.46, None, None), (129.44, None, None), (129.34, None, None), (128.97, None, None), (128.8, None, None), (128.31, None, None), (128.27, None, None), (127.88, Non... | 24 | 22 | 21 |
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