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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.3c03868 | Cc1cc(C2CCC(=O)N2C)nc2ccccc12 | 14 | 14 | [0.15078323 0.23437502 0.32034532 0.30625002] | [0.1474693 0.32343751 0.85001971 0.50546877] | 1H NMR | 400 MHz | CDCl3 | 8.02 (dd, J = 8.6, 1.3 Hz, 1H), 7.95 (dd, J = 8.4, 1.5 Hz, 1H), 7.70-7.65 (m, 1H), 7.55-7.51 (m, 1H), 7.08 (d, J = 1.1 Hz, 1H), 4.79-4.75 (m, 1H), 2.73 (s, 3H), 2.68 (d, J = 1.1 Hz, 3H), 2.66-2.44 (m, 3H), 2.04-1.95 (m, 1H) | null | [('dd', ['8.6Hz', '1.3Hz'], '1H', 8.02, 8.02), ('dd', ['8.4Hz', '1.5Hz'], '1H', 7.95, 7.95), ('m', [], '1H', 7.7, 7.65), ('m', [], '1H', 7.55, 7.51), ('d', ['1.1Hz'], '1H', 7.08, 7.08), ('m', [], '1H', 4.79, 4.75), ('s', [], '3H', 2.73, 2.73), ('d', ['1.1Hz'], '3H', 2.68, 2.68), ('m', [], '3H', 2.66, 2.44), ('m', [], '... | 16 | 10 | 16 |
10.1021_acs.orglett.3c03868 | Cc1cc(C2CCC(=O)N2C)nc2ccccc12 | 14 | 14 | [0.15078323 0.23437502 0.32034532 0.30625002] | [0.1474693 0.32343751 0.85001971 0.50546877] | 13C NMR | 100 MHz | CDCl3 | 175.8, 160.6, 147.5, 146.2, 129.6, 127.6, 126.5, 123.8, 118.1, 66.5, 30.0, 28.6, 26.2, 19.0 | null | [(175.8, None, None), (160.6, None, None), (147.5, None, None), (146.2, None, None), (129.6, None, None), (127.6, None, None), (126.5, None, None), (123.8, None, None), (118.1, None, None), (66.5, None, None), (30.0, None, None), (28.6, None, None), (26.2, None, None), (19.0, None, None)] | 15 | 15 | 14 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nccc2ccccc12 | 14 | 14 | [0.15105939 0.51953129 0.2573809 0.61484381] | [0.14691699 0.62968753 0.84836274 0.78281256] | 1H NMR | 400 MHz | CDCl3 | 8.49 (d, J = 5.7 Hz, 1H), 8.12 (dd, J = 8.5, 1.2 Hz, 1H), 7.89-7.87 (m, 1H), 7.74-7.70 (m, 1H), 7.66-7.59 (m, 2H), 5.51 (dd, J = 8.3, 4.4 Hz, 1H), 2.78 (s, 3H), 2.61-2.44 (m, 3H), 2.16-2.07 (m, 1H) | null | [('d', ['5.7Hz'], '1H', 8.49, 8.49), ('dd', ['8.5Hz', '1.2Hz'], '1H', 8.12, 8.12), ('m', [], '1H', 7.89, 7.87), ('m', [], '1H', 7.74, 7.7), ('m', [], '2H', 7.66, 7.59), ('dd', ['8.3Hz', '4.4Hz'], '1H', 5.51, 5.51), ('s', [], '3H', 2.78, 2.78), ('m', [], '3H', 2.61, 2.44), ('m', [], '1H', 2.16, 2.07)] | 14 | 10 | 14 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nccc2ccccc12 | 14 | 14 | [0.15105939 0.51953129 0.2573809 0.61484381] | [0.14691699 0.62968753 0.84836274 0.78281256] | 13C NMR | 100 MHz | CDCl3 | 176.0, 158.1, 142.0, 136.7, 130.2, 127.9, 127.7, 126.0, 123.4, 120.6, 30.0, 28.9, 26.1 | null | [(176.0, None, None), (158.1, None, None), (142.0, None, None), (136.7, None, None), (130.2, None, None), (127.9, None, None), (127.7, None, None), (126.0, None, None), (123.4, None, None), (120.6, None, None), (30.0, None, None), (28.9, None, None), (26.1, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.3c03868 | Cc1nc2ccccc2nc1C1CCC(=O)N1C | 14 | 14 | [0.15133554 0.79687507 0.31868836 0.85625003] | [0.14802163 0.87265631 0.84725811 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 8.05-8.00 (m, 2H), 7.75-7.68 (m, 2H), 5.11-5.08 (m, 1H), 2.82 (s, 3H), 2.80 (s, 3H), 2.66-2.56 (m, 2H), 2.52-2.43 (m, 1H), 2.06-1.96 (m, 1H) | null | [('m', [], '2H', 8.05, 8.0), ('m', [], '2H', 7.75, 7.68), ('m', [], '1H', 5.11, 5.08), ('s', [], '3H', 2.82, 2.82), ('s', [], '3H', 2.8, 2.8), ('m', [], '2H', 2.66, 2.56), ('m', [], '1H', 2.52, 2.43), ('m', [], '1H', 2.06, 1.96)] | 15 | 9 | 15 |
10.1021_acs.orglett.3c03868 | Cc1nc2ccccc2nc1C1CCC(=O)N1C | 14 | 14 | [0.15133554 0.79687507 0.31868836 0.85625003] | [0.14802163 0.87265631 0.84725811 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 175.8, 153.5, 151.4, 141.4, 140.9, 130.0, 129.4, 129.3, 128.3, 62.1, 29.4, 28.9, 25.0, 22.2 | null | [(175.8, None, None), (153.5, None, None), (151.4, None, None), (141.4, None, None), (140.9, None, None), (130.0, None, None), (129.4, None, None), (129.3, None, None), (128.3, None, None), (62.1, None, None), (29.4, None, None), (28.9, None, None), (25.0, None, None), (22.2, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2s1 | 15 | 15 | [0.15050707 0.22714844 0.31399364 0.27714845] | [0.1474693 0.28671877 0.84781045 0.43984376] | 1H NMR | 400 MHz | CDCl3 | 8.05-8.03 (m, 1H), 7.94-7.92 (m, 1H), 7.56-7.52 (m, 1H), 7.47-7.43 (m, 1H), 5.07-5.04 (m, 1H), 2.91 (s, 3H), 2.76-2.63 (m, 2H), 2.56-2.48 (m, 1H), 2.29-2.20 (m, 1H) | null | [('m', [], '1H', 8.05, 8.03), ('m', [], '1H', 7.94, 7.92), ('m', [], '1H', 7.56, 7.52), ('m', [], '1H', 7.47, 7.43), ('m', [], '1H', 5.07, 5.04), ('s', [], '3H', 2.91, 2.91), ('m', [], '2H', 2.76, 2.63), ('m', [], '1H', 2.56, 2.48), ('m', [], '1H', 2.29, 2.2)] | 12 | 8 | 12 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2s1 | 15 | 15 | [0.15050707 0.22714844 0.31399364 0.27714845] | [0.1474693 0.28671877 0.84781045 0.43984376] | 13C NMR | 100 MHz | CDCl3 | 175.2, 172.4, 153.0, 134.8, 126.5, 125.7, 123.3, 122.0, 62.8, 29.4, 28.9, 26.7 | null | [(175.2, None, None), (172.4, None, None), (153.0, None, None), (134.8, None, None), (126.5, None, None), (125.7, None, None), (123.3, None, None), (122.0, None, None), (62.8, None, None), (29.4, None, None), (28.9, None, None), (26.7, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2c2ccccc12 | 15 | 15 | [0.1516117 0.45390628 0.29659558 0.55234377] | [0.14802163 0.56718753 0.85057205 0.77343757] | 1H NMR | 400 MHz | CDCl3 | 8.69 (d, J = 8.3 Hz, 1H), 8.55 (dd, J = 8.1, 1.5 Hz, 1H), 8.18-8.14 (m, 2H), 7.90-7.86 (m, 1H), 7.75-7.70 (m, 2H), 7.68-7.64 (m, 1H), 5.55 (dd, J = 8.5, 3.6 Hz, 1H), 2.92 (s, 3H), 2.73-2.59 (m, 2H), 2.54-2.46 (m, 1H), 2.18-2.11 (m, 1H) | null | [('d', ['8.3Hz'], '1H', 8.69, 8.69), ('dd', ['8.1Hz', '1.5Hz'], '1H', 8.55, 8.55), ('m', [], '2H', 8.18, 8.14), ('m', [], '1H', 7.9, 7.86), ('m', [], '2H', 7.75, 7.7), ('m', [], '1H', 7.68, 7.64), ('dd', ['8.5Hz', '3.6Hz'], '1H', 5.55, 5.55), ('s', [], '3H', 2.92, 2.92), ('m', [], '2H', 2.73, 2.59), ('m', [], '1H', 2.5... | 16 | 12 | 16 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2c2ccccc12 | 15 | 15 | [0.1516117 0.45390628 0.29659558 0.55234377] | [0.14802163 0.56718753 0.85057205 0.77343757] | 13C NMR | 100 MHz | CDCl3 | 176.1, 157.6, 143.3, 133.5, 130.7, 130.5, 128.9, 127.6, 127.2, 124.4, 123.9, 123.8, 123.0, 121.9, 62.7, 29.9, 29.2, 25.8 | null | [(176.1, None, None), (157.6, None, None), (143.3, None, None), (133.5, None, None), (130.7, None, None), (130.5, None, None), (128.9, None, None), (127.6, None, None), (127.2, None, None), (124.4, None, None), (123.9, None, None), (123.8, None, None), (123.0, None, None), (121.9, None, None), (62.7, None, None), (29.9... | 18 | 18 | 18 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1cc2ccccc2oc1=O | 15 | 15 | [0.15133554 0.78828129 0.29714789 0.86640629] | [0.14967859 0.88281257 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.50 (m, 2H), 7.41 (s, 1H), 7.38-7.31 (m, 2H), 4.79 (dd, J = 8.4, 2.9 Hz, 1H), 2.87 (s, 3H), 2.61-2.37(m, 3H), 1.96-1.89 (m, 1H) | null | [('m', [], '2H', 7.58, 7.5), ('s', [], '1H', 7.41, 7.41), ('m', [], '2H', 7.38, 7.31), ('dd', ['8.4Hz', '2.9Hz'], '1H', 4.79, 4.79), ('s', [], '3H', 2.87, 2.87), ('m', [], '3H', 2.61, 2.37), ('m', [], '1H', 1.96, 1.89)] | 13 | 9 | 13 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1cc2ccccc2oc1=O | 15 | 15 | [0.15133554 0.78828129 0.29714789 0.86640629] | [0.14967859 0.88281257 0.84836274 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 176.0, 160.5, 153.2, 137.2, 131.9, 128.0, 127.8, 124.8, 118.7, 116.7, 59.3, 29.1, 28.7, 25.6 | null | [(176.0, None, None), (160.5, None, None), (153.2, None, None), (137.2, None, None), (131.9, None, None), (128.0, None, None), (127.8, None, None), (124.8, None, None), (118.7, None, None), (116.7, None, None), (59.3, None, None), (29.1, None, None), (28.7, None, None), (25.6, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1cc(Cl)nn2ccnc12 | 16 | 16 | [0.1516117 0.2591797 0.26456104 0.35761719] | [0.14691699 0.37207035 0.84836274 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 1.2 Hz, 1H), 7.80 (d, J = 1.2 Hz, 1H), 6.80 (d, J = 0.7 Hz, 1H), 5.34 (dd, J = 9.2, 3.4 Hz, 1H), 2.89 (s, 3H), 2.81-2.71 (m, 1H), 2.64-2.47 (m, 2H), 2.08-2.00 (m, 1H) | null | [('d', ['1.2Hz'], '1H', 8.0, 8.0), ('d', ['1.2Hz'], '1H', 7.8, 7.8), ('d', ['0.7Hz'], '1H', 6.8, 6.8), ('dd', ['9.2Hz', '3.4Hz'], '1H', 5.34, 5.34), ('s', [], '3H', 2.89, 2.89), ('m', [], '1H', 2.81, 2.71), ('m', [], '2H', 2.64, 2.47), ('m', [], '1H', 2.08, 2.0)] | 11 | 7 | 11 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1cc(Cl)nn2ccnc12 | 16 | 16 | [0.1516117 0.2591797 0.26456104 0.35761719] | [0.14691699 0.37207035 0.84836274 0.55156253] | 13C NMR | 100 MHz | CDCl3 | 175.8, 147.3, 141.3, 136.3, 134.0, 117.9, 113.7, 58.9, 29.3, 29.0, 26.1 | null | [(175.8, None, None), (147.3, None, None), (141.3, None, None), (136.3, None, None), (134.0, None, None), (117.9, None, None), (113.7, None, None), (58.9, None, None), (29.3, None, None), (29.0, None, None), (26.1, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1ncc2ccccc2n1 | 16 | 16 | [0.15133554 0.56640629 0.32310692 0.62265631] | [0.1474693 0.640625 0.85001971 0.81875001] | 1H NMR | 400 MHz | CDCl3 | 8.33 (dd, J = 8.0, 1.6 Hz, 1H), 7.93 (s, 1H), 7.85-7.76 (m, 2H), 7.60-7.56 (m, 1H), 3.00-2.90 (m, 1H), 2.83 (s, 3H), 2.81-2.72 (m, 2H), 2.65-2.54 (m, 1H), 2.22-2.10 (m, 1H) | null | [('dd', ['8.0Hz', '1.6Hz'], '1H', 8.33, 8.33), ('s', [], '1H', 7.93, 7.93), ('m', [], '2H', 7.85, 7.76), ('m', [], '1H', 7.6, 7.56), ('m', [], '1H', 3.0, 2.9), ('s', [], '3H', 2.83, 2.83), ('m', [], '2H', 2.81, 2.72), ('m', [], '1H', 2.65, 2.54), ('m', [], '1H', 2.22, 2.1)] | 13 | 9 | 13 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1ncc2ccccc2n1 | 16 | 16 | [0.15133554 0.56640629 0.32310692 0.62265631] | [0.1474693 0.640625 0.85001971 0.81875001] | 13C NMR | 100 MHz | CDCl3 | 175.1, 160.9, 147.5, 142.1, 135.0, 128.0, 127.7, 126.9, 121.6, 39.4, 28.9, 27.7, 25.5 | null | [(175.1, None, None), (160.9, None, None), (147.5, None, None), (142.1, None, None), (135.0, None, None), (128.0, None, None), (127.7, None, None), (126.9, None, None), (121.6, None, None), (39.4, None, None), (28.9, None, None), (27.7, None, None), (25.5, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.3c03868 | CCNC(C)c1nc2ccccc2n(C)c1=O | 17 | 17 | [0.15078323 0.31054688 0.31647907 0.38007813] | [0.1474693 0.39062504 0.84781045 0.56953129] | 1H NMR | 400 MHz | CDCl3 | 7.92 (dd, J = 8.0, 1.5 Hz, 1H), 7.61-7.57 (m, 1H), 7.41-7.34 (m, 2H), 4.45 (q, J = 6.8 Hz, 1H), 3.74 (s, 3H), 2.95 (s, 1H), 2.71 (m, 2H), 1.52 (d, J = 6.8 Hz, 3H), 1.21 (t, J = 7.2 Hz, 3H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 7.92, 7.92), ('m', [], '1H', 7.61, 7.57), ('m', [], '2H', 7.41, 7.34), ('q', ['6.8Hz'], '1H', 4.45, 4.45), ('s', [], '3H', 3.74, 3.74), ('s', [], '1H', 2.95, 2.95), ('m', [], '2H', 2.71, 2.71), ('d', ['6.8Hz'], '3H', 1.52, 1.52), ('t', ['7.2Hz'], '3H', 1.21, 1.21)] | 17 | 10 | 17 |
10.1021_acs.orglett.3c03868 | CCNC(C)c1nc2ccccc2n(C)c1=O | 17 | 17 | [0.15078323 0.31054688 0.31647907 0.38007813] | [0.1474693 0.39062504 0.84781045 0.56953129] | 13C NMR | 100 MHz | CDCl3 | 161.0, 154.3, 133.1, 132.5, 130.3, 130.1, 123.8, 113.7, 55.2, 41.9, 29.0, 19.6, 14.9 | null | [(161.0, None, None), (154.3, None, None), (133.1, None, None), (132.5, None, None), (130.3, None, None), (130.1, None, None), (123.8, None, None), (113.7, None, None), (55.2, None, None), (41.9, None, None), (29.0, None, None), (19.6, None, None), (14.9, None, None)] | 13 | 13 | 13 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccccc1 | 1 | 1 | [0.15105939 0.34531252 0.32973474 0.40156251] | [0.14802163 0.43125002 0.84946742 0.53750001] | 1H NMR | 600 MHz | CDCl3 | 7.93-7.91 (m, 2H), 7.64-7.61 (m, 1H), 7.51-7.48 (m, 2H), 4.39 (q, J = 7.0 Hz, 2H), 3.94 (t, J = 13.1 Hz, 2H), 1.37 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.93, 7.91), ('m', [], '1H', 7.64, 7.61), ('m', [], '2H', 7.51, 7.48), ('q', ['7.0Hz'], '2H', 4.39, 4.39), ('t', ['13.1Hz'], '2H', 3.94, 3.94), ('t', ['7.1Hz'], '3H', 1.37, 1.37)] | 12 | 6 | 12 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccccc1 | 1 | 1 | [0.15105939 0.34531252 0.32973474 0.40156251] | [0.14802163 0.43125002 0.84946742 0.53750001] | 19F NMR | 564 MHz | CDCl3 | -104.39 (t, J = 13.3 Hz, 2F) | null | [(-104.39, 't', 13.3)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccccc1 | 1 | 1 | [0.15105939 0.34531252 0.32973474 0.40156251] | [0.14802163 0.43125002 0.84946742 0.53750001] | 13C NMR | 150 MHz | CDCl3 | 192.96 (t, J = 5.7 Hz), 163.44 (t, J = 3.1 Hz), 135.45, 134.16, 128.85, 128.11, 115.98 (t, J = 248.5 Hz), 63.02, 43.95 (t, J = 24.42 Hz), 13.82 | null | [(192.96, 't', 5.7), (163.44, 't', 3.1), (135.45, None, None), (134.16, None, None), (128.85, None, None), (128.11, None, None), (115.98, 't', 248.5), (63.02, None, None), (43.95, 't', 24.42), (13.82, None, None)] | 12 | 10 | 10 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(OC)cc1 | 1 | 1 | [0.15174978 0.56562504 0.38054815 0.625 ] | [0.1474693 0.65312503 0.84836274 0.76015626] | 1H NMR | 600 MHz | CDCl3 | 7.82 (d, J = 8.2 Hz, 2H), 7.29 (d, J = 7.6 Hz, 2H), 4.39 (q, J = 7.3 Hz, 2H), 3.90 (t, J = 13.4 Hz, 2H), 2.42 (s, 3H), 1.37 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.82, 7.82), ('d', ['7.6Hz'], '2H', 7.29, 7.29), ('q', ['7.3Hz'], '2H', 4.39, 4.39), ('t', ['13.4Hz'], '2H', 3.9, 3.9), ('s', [], '3H', 2.42, 2.42), ('t', ['7.0Hz'], '3H', 1.37, 1.37)] | 14 | 6 | 14 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(OC)cc1 | 1 | 1 | [0.15174978 0.56562504 0.38054815 0.625 ] | [0.1474693 0.65312503 0.84836274 0.76015626] | 19F NMR | 564 MHz | CDCl3 | -104.37 (t, J = 13.5 Hz, 2F) | null | [(-104.37, 't', 13.5)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(OC)cc1 | 1 | 1 | [0.15174978 0.56562504 0.38054815 0.625 ] | [0.1474693 0.65312503 0.84836274 0.76015626] | 13C NMR | 150 MHz | CDCl3 | 192.52 (t, J = 5.6 Hz), 163.28 (t, J = 8.6 Hz), 145.21, 133.11, 129.51, 128.23, 116.07 (t, J = 248.5 Hz), 62.96, 43.84 (t, J = 24.3 Hz), 21.69, 13.81 | null | [(192.52, 't', 5.6), (163.28, 't', 8.6), (145.21, None, None), (133.11, None, None), (129.51, None, None), (128.23, None, None), (116.07, 't', 248.5), (62.96, None, None), (43.84, 't', 24.3), (21.69, None, None), (13.81, None, None)] | 13 | 11 | 11 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1cccc(OC)c1 | 1 | 1 | [0.15105939 0.78945314 0.32089764 0.86406253] | [0.14802163 0.87734376 0.85278131 0.90859376] | 1H NMR | 600 MHz | CDCl3 | 7.49-7.44 (m, 1H), 7.44-7.41 (m, 1H), 7.40-7.39 (m, 1H), 7.17-7.15 (m, 1H), 4.40 (q, J = 7.1 Hz, 2H), 3.92 (t, J = 13.3 Hz, 2 H), 3.85 (s, 3H), 1.38 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 7.49, 7.44), ('m', [], '1H', 7.44, 7.41), ('m', [], '1H', 7.4, 7.39), ('m', [], '1H', 7.17, 7.15), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('t', ['13.3Hz'], '2H', 3.92, 3.92), ('s', [], '3H', 3.85, 3.85), ('t', ['7.2Hz'], '3H', 1.38, 1.38)] | 14 | 8 | 14 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1cccc(OC)c1 | 1 | 1 | [0.15105939 0.78945314 0.32089764 0.86406253] | [0.14802163 0.87734376 0.85278131 0.90859376] | 19F NMR | 564 MHz | CDCl3 | -104.39 (t, J = 13.3 Hz, 2F) | null | [(-104.39, 't', 13.3)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1cccc(OC)c1 | 1 | 1 | [0.15105939 0.78945314 0.32089764 0.86406253] | [0.14802163 0.87734376 0.85278131 0.90859376] | 13C NMR | 150 MHz | CDCl3 | 192.82 (t, J = 6.0 Hz), 163.45 (t, J = 46.0 Hz), 159.96, 136.83, 129.85, 120.79, 115.97 (t, J = 248.6 Hz), 112.08, 63.03, 55.46, 44.08 (t, J = 24.4 Hz), 13.84 | null | [(192.82, 't', 6.0), (163.45, 't', 46.0), (159.96, None, None), (136.83, None, None), (129.85, None, None), (120.79, None, None), (115.97, 't', 248.6), (112.08, None, None), (63.03, None, None), (55.46, None, None), (44.08, 't', 24.4), (13.84, None, None)] | 13 | 13 | 12 |
10.1002_adsc.201900521 | CC(=O)Oc1ccc(C(=O)CC(F)(F)C(OCC)=O)cc1 | 2 | 2 | [0.15078323 0.20429688 0.39159454 0.26445314] | [0.14802163 0.29101564 0.84946742 0.39882814] | 1H NMR | 600 MHz | CDCl3 | 7.95 (d, J = 8.7 Hz, 2H), 7.23 ( d, J = 8.6 Hz, 2H), 4.38 (q, J = 7.2 Hz, 2H), 3.90 (t, J = 13.2 Hz, 2H), 2.32 (s, 3H), 1.36 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 7.95, 7.95), ('d', ['8.6Hz'], '2H', 7.23, 7.23), ('q', ['7.2Hz'], '2H', 4.38, 4.38), ('t', ['13.2Hz'], '2H', 3.9, 3.9), ('s', [], '3H', 2.32, 2.32), ('t', ['7.0Hz'], '3H', 1.36, 1.36)] | 14 | 6 | 14 |
10.1002_adsc.201900521 | CC(=O)Oc1ccc(C(=O)CC(F)(F)C(OCC)=O)cc1 | 2 | 2 | [0.15078323 0.20429688 0.39159454 0.26445314] | [0.14802163 0.29101564 0.84946742 0.39882814] | 19F NMR | 564 MHz | CDCl3 | -104.26 (t, J = 13.0 Hz, 2F) | null | [(-104.26, 't', 13.0)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CC(=O)Oc1ccc(C(=O)CC(F)(F)C(OCC)=O)cc1 | 2 | 2 | [0.15078323 0.20429688 0.39159454 0.26445314] | [0.14802163 0.29101564 0.84946742 0.39882814] | 13C NMR | 150 MHz | CDCl3 | 191.68 (t, J = 5.4 Hz), 168.64, 163.32 (t, J = 30.6 Hz), 155.08, 133.02, 129.78, 122.09, 115.86 (t, J = 248.6 Hz), 63.01, 43.88 (t, J = 24.5 Hz), 21.05, 13.78 | null | [(191.68, 't', 5.4), (168.64, None, None), (163.32, 't', 30.6), (155.08, None, None), (133.02, None, None), (129.78, None, None), (122.09, None, None), (115.86, 't', 248.6), (63.01, None, None), (43.88, 't', 24.5), (21.05, None, None), (13.78, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(C)cc1 | 2 | 2 | [0.1509213 0.42812501 0.35403681 0.48437504] | [0.14857395 0.51328127 0.84946742 0.62109375] | 1H NMR | 600 MHz | CDCl3 | 7.82-7.81 (m, 2H), 7.29-7.28 (m, 2H), 4.39 (q, J = 7.1 Hz, 2H), 3.91 (t, J = 13.2 Hz, 2H), 2.42 (s, 3H), 1.37 (t, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 7.82, 7.81), ('m', [], '2H', 7.29, 7.28), ('q', ['7.1Hz'], '2H', 4.39, 4.39), ('t', ['13.2Hz'], '2H', 3.91, 3.91), ('s', [], '3H', 2.42, 2.42), ('t', ['7.0Hz'], '3H', 1.37, 1.37)] | 14 | 6 | 14 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(C)cc1 | 2 | 2 | [0.1509213 0.42812501 0.35403681 0.48437504] | [0.14857395 0.51328127 0.84946742 0.62109375] | 19F NMR | 564 MHz | CDCl3 | -104.36 (t, J = 14.2 Hz, 2F) | null | [(-104.36, 't', 14.2)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(C)cc1 | 2 | 2 | [0.1509213 0.42812501 0.35403681 0.48437504] | [0.14857395 0.51328127 0.84946742 0.62109375] | 13C NMR | 150 MHz | CDCl3 | 192.52 (t, J = 5.7 Hz), 163.51 (t, J = 31.2 Hz), 145.21, 133.13, 129.52, 128.25, 116.08 (t, J = 248.4 Hz), 62.97, 43.86 (t, J = 24.2 Hz), 21.71, 13.83 | null | [(192.52, 't', 5.7), (163.51, 't', 31.2), (145.21, None, None), (133.13, None, None), (129.52, None, None), (128.25, None, None), (116.08, 't', 248.4), (62.97, None, None), (43.86, 't', 24.2), (21.71, None, None), (13.83, None, None)] | 13 | 11 | 11 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(C(C)(C)C)cc1 | 2 | 2 | [0.14995474 0.65156254 0.37088256 0.72656257] | [0.1502309 0.73789068 0.62135947 0.75117192] | 1H NMR | 600 MHz | CDCl3 | 7.87 (d, J = 8.6 Hz, 2H), 7.51 (d, J = 8.3 Hz, 2H), 4.39 (q, J = 7.3 Hz, 2H), 3.91 (t, J = 13.3 Hz, 2H), 1.37-1.34 (m, 12H) | null | [('d', ['8.6Hz'], '2H', 7.87, 7.87), ('d', ['8.3Hz'], '2H', 7.51, 7.51), ('q', ['7.3Hz'], '2H', 4.39, 4.39), ('t', ['13.3Hz'], '2H', 3.91, 3.91), ('m', [], '12H', 1.37, 1.34)] | 20 | 6 | 20 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(C(C)(C)C)cc1 | 2 | 2 | [0.14995474 0.65156254 0.37088256 0.72656257] | [0.1502309 0.73789068 0.62135947 0.75117192] | 19F NMR | 564 MHz | CDCl3 | -104.37 (t, J = 16.3 Hz, 2F) | null | [(-104.37, 't', 16.3)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(C(C)(C)C)cc1 | 2 | 2 | [0.14995474 0.65156254 0.37088256 0.72656257] | [0.1502309 0.73789068 0.62135947 0.75117192] | 13C NMR | 150 MHz | CDCl3 | 192.66 (t, J = 5.8 Hz), 163.61 (t, J = 31.4 Hz), 158.24, 133.11, 128.24, 1258.94, 115.83 (t, J = 195.0 Hz), 66.10, 44.01 (t, J = 23.9 Hz), 35.36, 31.11, 13.96 | null | [(192.66, 't', 5.8), (163.61, 't', 31.4), (158.24, None, None), (133.11, None, None), (128.24, None, None), (1258.94, None, None), (115.83, 't', 195.0), (66.1, None, None), (44.01, 't', 23.9), (35.36, None, None), (31.11, None, None), (13.96, None, None)] | 16 | 12 | 12 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(Cl)cc1 | 3 | 3 | [0.15133554 0.09433594 0.35127521 0.15175782] | [0.15078323 0.16357422 0.58711562 0.17705079] | 1H NMR | 600 MHz | CDCl3 | 7.87 (d, J = 8.6 Hz, 2H), 7.48 (d, J = 8.8 Hz, 2H), 4.40 (q, J = 7.3 Hz, 2H), 3.90 (t, J = 13.1 Hz, 2H), 1.38 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 7.87, 7.87), ('d', ['8.8Hz'], '2H', 7.48, 7.48), ('q', ['7.3Hz'], '2H', 4.4, 4.4), ('t', ['13.1Hz'], '2H', 3.9, 3.9), ('t', ['7.4Hz'], '3H', 1.38, 1.38)] | 11 | 5 | 11 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(Cl)cc1 | 3 | 3 | [0.15133554 0.09433594 0.35127521 0.15175782] | [0.15078323 0.16357422 0.58711562 0.17705079] | 19F NMR | 564 MHz | CDCl3 | -104.24 (t, J = 13.0 Hz, 2F) | null | [(-104.24, 't', 13.0)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(Cl)cc1 | 3 | 3 | [0.15133554 0.09433594 0.35127521 0.15175782] | [0.15078323 0.16357422 0.58711562 0.17705079] | 13C NMR | 150 MHz | CDCl3 | 191.75 (t, J = 5.7 Hz), 163.36 (t, J = 31.5 Hz), 140.80, 133.86, 129.54, 129.25, 115.83 (t, J = 249.4 Hz), 63.13, 43.91 (t, J = 24.5 Hz), 13.84 | null | [(191.75, 't', 5.7), (163.36, 't', 31.5), (140.8, None, None), (133.86, None, None), (129.54, None, None), (129.25, None, None), (115.83, 't', 249.4), (63.13, None, None), (43.91, 't', 24.5), (13.84, None, None)] | 12 | 10 | 10 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(Br)cc1 | 3 | 3 | [0.15216403 0.31640625 0.35210369 0.37421876] | [0.1474693 0.40195315 0.85001971 0.50820314] | 1H NMR | 600 MHz | CDCl3 | 7.78-7.77 (m, 2H), 7.65-7.63 (m, 2H), 4.39 (q, J = 1.83 Hz, 2H), 3.89 (t, J = 3.3 Hz, 2H), 1.37 (t, J = 1.8 Hz, 3H) | null | [('m', [], '2H', 7.78, 7.77), ('m', [], '2H', 7.65, 7.63), ('q', ['1.83Hz'], '2H', 4.39, 4.39), ('t', ['3.3Hz'], '2H', 3.89, 3.89), ('t', ['1.8Hz'], '3H', 1.37, 1.37)] | 11 | 5 | 11 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(Br)cc1 | 3 | 3 | [0.15216403 0.31640625 0.35210369 0.37421876] | [0.1474693 0.40195315 0.85001971 0.50820314] | 19F NMR | 564 MHz | CDCl3 | -104.23 (t, J = 13.0 Hz, 2F) | null | [(-104.23, 't', 13.0)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccc(Br)cc1 | 3 | 3 | [0.15216403 0.31640625 0.35210369 0.37421876] | [0.1474693 0.40195315 0.85001971 0.50820314] | 13C NMR | 150 MHz | CDCl3 | 191.96 (t, J = 5.8 Hz), 163.34 (t, J = 31.0 Hz), 134.25, 132.24, 129.59, 115.80 (t, J = 248.7 Hz), 63.12, 43.87 (t, J = 24.5 Hz), 13.83 | null | [(191.96, 't', 5.8), (163.34, 't', 31.0), (134.25, None, None), (132.24, None, None), (129.59, None, None), (115.8, 't', 248.7), (63.12, None, None), (43.87, 't', 24.5), (13.83, None, None)] | 12 | 10 | 9 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccccc1Br | 3 | 3 | [0.15078323 0.76015626 0.32945857 0.82031257] | [0.14926434 0.83046876 0.58766796 0.84296879] | 1H NMR | 600 MHz | CDCl3 | 7.65-7.63 (m, 1H), 7.50-7.49 (m, 1H), 7.42-7.40 (m, 1H), 7.37-7.34 (m, 1H), 4.41 (q, J = 7.1 Hz, 2H), 3.96 (t, J = 3.2 Hz, 2H), 1.39 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.65, 7.63), ('m', [], '1H', 7.5, 7.49), ('m', [], '1H', 7.42, 7.4), ('m', [], '1H', 7.37, 7.34), ('q', ['7.1Hz'], '2H', 4.41, 4.41), ('t', ['3.2Hz'], '2H', 3.96, 3.96), ('t', ['7.1Hz'], '3H', 1.39, 1.39)] | 11 | 7 | 11 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccccc1Br | 3 | 3 | [0.15078323 0.76015626 0.32945857 0.82031257] | [0.14926434 0.83046876 0.58766796 0.84296879] | 19F NMR | 564 MHz | CDCl3 | -104.09 (t, J = 13.0 Hz, 2F) | null | [(-104.09, 't', 13.0)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)CC(=O)c1ccccc1Br | 3 | 3 | [0.15078323 0.76015626 0.32945857 0.82031257] | [0.14926434 0.83046876 0.58766796 0.84296879] | 13C NMR | 150 MHz | CDCl3 | 195.95 (t, J = 5.8 Hz), 163.23 (t, J = 30.8 Hz), 139.35, 134.10, 132.78, 129.42, 127.67, 119.15, 115.42 (t, J = 249.6 Hz), 63.18, 47.46 (t, J = 24.8 Hz), 13.86 | null | [(195.95, 't', 5.8), (163.23, 't', 30.8), (139.35, None, None), (134.1, None, None), (132.78, None, None), (129.42, None, None), (127.67, None, None), (119.15, None, None), (115.42, 't', 249.6), (63.18, None, None), (47.46, 't', 24.8), (13.86, None, None)] | 12 | 12 | 12 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)C(C)C(=O)c1ccccc1 | 4 | 4 | [0.15105939 0.16894533 0.33028706 0.22500001] | [0.14912627 0.23828127 0.58656333 0.25078126] | 1H NMR | 600 MHz | CDCl3 | 7.93-7.91 (m, 2H), 7.61-7.59 (m, 1H), 7.51-7.48 (m, 2H), 4.34-4.27 (m, 3H), 1.48 (d, J = 7.4 Hz, 3H), 1.31 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.93, 7.91), ('m', [], '1H', 7.61, 7.59), ('m', [], '2H', 7.51, 7.48), ('m', [], '3H', 4.34, 4.27), ('d', ['7.4Hz'], '3H', 1.48, 1.48), ('t', ['7.1Hz'], '3H', 1.31, 1.31)] | 14 | 7 | 14 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)C(C)C(=O)c1ccc(C)cc1 | 4 | 4 | [0.15105939 0.41015629 0.35017058 0.46640627] | [0.14802163 0.49531254 0.84946742 0.62031254] | 1H NMR | 600 MHz | CDCl3 | 7.83 (d, J = 8.2 Hz, 2H), 7.29 (d, J = 8.2 Hz, 2H), 4.32-4.25 (m, 3H), 2.42 (s, 3H), 1.47 (d, J = 7.4 Hz, 3H), 1.30 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.83, 7.83), ('d', ['8.2Hz'], '2H', 7.29, 7.29), ('m', [], '3H', 4.32, 4.25), ('s', [], '3H', 2.42, 2.42), ('d', ['7.4Hz'], '3H', 1.47, 1.47), ('t', ['7.0Hz'], '3H', 1.3, 1.3)] | 16 | 7 | 16 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)C(C)C(=O)c1ccc(Br)cc1 | 4 | 4 | [0.15271634 0.6484375 0.36425471 0.70937501] | [0.14857395 0.73593756 0.84891508 0.86093756] | 1H NMR | 600 MHz | CDCl3 | 7.79 (d, J = 8.4 Hz, 2H), 7.65 (d, J = 8.46, 2H), 4.32-4.22 (m, 3H), 1.61-1.44 (m, 3H), 1.30 (t, J = 7.44 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.79, 7.79), ('d', "['8.46Hz']", '2H', 7.65, 7.65), ('m', [], '3H', 4.32, 4.22), ('m', [], '3H', 1.61, 1.44), ('t', ['7.44Hz'], '3H', 1.3, 1.3)] | 13 | 6 | 13 |
10.1002_adsc.201900521 | c1(C(C(=O)c2ccccc2)C(F)(F)C(OCC)=O)ccccc1 | 5 | 5 | [0.15105939 0.09448243 0.32945857 0.15039063] | [0.14912627 0.1810547 0.85057205 0.3060547 ] | 1H NMR | 600 MHz | CDCl3 | 7.86-7.85 (m, 2H), 7.50-7.47 (m, 1H), 7.38-7.34 (m, 7H), 5.49 (q, J = 10.1 Hz, 1H), 4.35 (q, J = 7.1 Hz, 2H), 1.31 (q, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.86, 7.85), ('m', [], '1H', 7.5, 7.47), ('m', [], '7H', 7.38, 7.34), ('q', ['10.1Hz'], '1H', 5.49, 5.49), ('q', ['7.1Hz'], '2H', 4.35, 4.35), ('q', ['7.1Hz'], '3H', 1.31, 1.31)] | 16 | 9 | 16 |
10.1002_adsc.201900521 | COC(=O)C(F)(F)CC(=O)c1ccccc1 | 5 | 5 | [0.15050707 0.3355469 0.33663874 0.39179688] | [0.14857395 0.42187504 0.84891508 0.51093754] | 1H NMR | 600 MHz | CDCl3 | 7.92-7.91 (m, 2H), 7.64-7.62 (m, 1H), 7.51-7.49 (m, 2H), 3.95-3.90 (m, 5H) | null | [('m', [], '2H', 7.92, 7.91), ('m', [], '1H', 7.64, 7.62), ('m', [], '2H', 7.51, 7.49), ('m', [], '5H', 3.95, 3.9)] | 10 | 5 | 10 |
10.1002_adsc.201900521 | COC(=O)C(F)(F)CC(=O)c1ccccc1 | 5 | 5 | [0.15050707 0.3355469 0.33663874 0.39179688] | [0.14857395 0.42187504 0.84891508 0.51093754] | 19F NMR | 564 MHz | CDCl3 | -104.33 (t, J = 13.0 Hz, 2F) | null | [(-104.33, 't', 13.0)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | COC(=O)C(F)(F)CC(=O)c1ccccc1 | 5 | 5 | [0.15050707 0.3355469 0.33663874 0.39179688] | [0.14857395 0.42187504 0.84891508 0.51093754] | 13C NMR | 150 MHz | CDCl3 | 193.10 (t, J = 5.67 Hz), 164.11 (t, J = 31.4 Hz), 135.52, 134.35, 129.00, 128.25, 116.09 (t, J = 248.5 Hz), 53.67, 44.13 (t, J = 24.4 Hz) | null | [(193.1, 't', 5.67), (164.11, 't', 31.4), (135.52, None, None), (134.35, None, None), (129.0, None, None), (128.25, None, None), (116.09, 't', 248.5), (53.67, None, None), (44.13, 't', 24.4)] | 11 | 9 | 9 |
10.1002_adsc.201900521 | COC(=O)C(F)(F)C(C)C(=O)c1ccccc1 | 5 | 5 | [0.15078323 0.53984378 0.33608642 0.59531252] | [0.14802163 0.62421879 0.84946742 0.75078128] | 1H NMR | 600 MHz | CDCl3 | 7.93 (d, J = 7.62 Hz, 2H), 7.63-7.60 (m, 1H), 7.52-7.49 (m, 2H), 4.34-4.28 (m, 1H), 3.86 (s, 3H), 1.49 (d, J = 7.38 Hz, 3H) | null | [('d', ['7.62Hz'], '2H', 7.93, 7.93), ('m', [], '1H', 7.63, 7.6), ('m', [], '2H', 7.52, 7.49), ('m', [], '1H', 4.34, 4.28), ('s', [], '3H', 3.86, 3.86), ('d', ['7.38Hz'], '3H', 1.49, 1.49)] | 12 | 6 | 12 |
10.1002_adsc.201900521 | CC(C(=O)c1ccccc1)C(F)(F)C(=O)N1CCOCC1 | 5 | 5 | [0.15133554 0.77734382 0.34575201 0.83828126] | [0.15133554 0.85000001 0.65615555 0.86250004] | 1H NMR | 600 MHz | CDCl3 | 7.98-7.97 (m, 2H), 7.59-7.57 (m, 1H), 7.50-7.47 (m, 2H), 4.42-4.35 (m, 1H), 3.82-3.61 (m, 8H), 1.41 (d, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.98, 7.97), ('m', [], '1H', 7.59, 7.57), ('m', [], '2H', 7.5, 7.47), ('m', [], '1H', 4.42, 4.35), ('m', [], '8H', 3.82, 3.61), ('d', ['7.2Hz'], '3H', 1.41, 1.41)] | 17 | 7 | 17 |
10.1002_adsc.201900521 | Cc1c(-c2ccccc2)n[nH]c(=O)c1F | 6 | 6 | [0.15105939 0.20566407 0.2861015 0.27988283] | [0.14857395 0.30976563 0.84118263 0.39882814] | 1H NMR | 600 MHz | CDCl3 | 11.66 (br, 1H), 7.48-7.47 (m, 3H), 7.42-7.40 (m, 2H), 2.18 (d, J = 3.0 Hz, 3H) | null | [('br', [], '1H', 11.66, 11.66), ('m', [], '3H', 7.48, 7.47), ('m', [], '2H', 7.42, 7.4), ('d', ['3.0Hz'], '3H', 2.18, 2.18)] | 9 | 5 | 9 |
10.1002_adsc.201900521 | Cc1c(-c2ccccc2)n[nH]c(=O)c1F | 6 | 6 | [0.15105939 0.20566407 0.2861015 0.27988283] | [0.14857395 0.30976563 0.84118263 0.39882814] | 19F NMR | 564 MHz | CDCl3 | -123.30 (s, 1F) | null | [(-123.3, 's', None)] | 1 | 1 | 1 |
10.1002_adsc.201900521 | Cc1c(-c2ccccc2)n[nH]c(=O)c1F | 6 | 6 | [0.15105939 0.20566407 0.2861015 0.27988283] | [0.14857395 0.30976563 0.84118263 0.39882814] | 13C NMR | 150 MHz | CDCl3 | 156.26 (d, J = 263.0 Hz), 155.87 (d, J = 25.5 Hz), 150.37, 134.69, 126.31, 128.68, 128.57, 125.45 (d, J = 9.7 Hz), 11.96 | null | [(156.26, 'd', 263.0), (155.87, 'd', 25.5), (150.37, None, None), (134.69, None, None), (126.31, None, None), (128.68, None, None), (128.57, None, None), (125.45, 'd', 9.7), (11.96, None, None)] | 11 | 9 | 9 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)/C=C/c1ccccc1 | 7 | 7 | [0.15078323 0.2046875 0.32973474 0.24375002] | [0.14802163 0.27226564 0.84946742 0.36132816] | 1H NMR | 600 MHz | CDCl3 | 7.46-7.45 (m, 2H), 7.40-7.36 (m, 3H), 7.11-7.07 (m, 1H), 6.35-6.28 (m, 1H), 4.38 (q, J = 7.0 Hz, 2H), 1.37 (t, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 7.46, 7.45), ('m', [], '3H', 7.4, 7.36), ('m', [], '1H', 7.11, 7.07), ('m', [], '1H', 6.35, 6.28), ('q', ['7.0Hz'], '2H', 4.38, 4.38), ('t', ['7.0Hz'], '3H', 1.37, 1.37)] | 12 | 7 | 12 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)/C=C/c1ccccc1 | 7 | 7 | [0.15078323 0.2046875 0.32973474 0.24375002] | [0.14802163 0.27226564 0.84946742 0.36132816] | 19F NMR | 564 MHz | CDCl3 | -103.16 (s, 2F) | null | [(-103.16, 's', None)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)/C=C/c1ccccc1 | 7 | 7 | [0.15078323 0.2046875 0.32973474 0.24375002] | [0.14802163 0.27226564 0.84946742 0.36132816] | 13C NMR | 150 MHz | CDCl3 | 163.90 (t, J = 35.0 Hz), 136.81 (t, J = 9.5 Hz), 134.06, 129.62, 128.82, 127.42, 118.79 (t, J = 25.0 Hz), 112.71 (t, J = 246.9 Hz), 63.10, 13.93 | null | [(163.9, 't', 35.0), (136.81, 't', 9.5), (134.06, None, None), (129.62, None, None), (128.82, None, None), (127.42, None, None), (118.79, 't', 25.0), (112.71, 't', 246.9), (63.1, None, None), (13.93, None, None)] | 12 | 10 | 10 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)/C=C(\c1ccccc1)c1ccccc1 | 7 | 7 | [0.15078323 0.37226563 0.32890626 0.43007814] | [0.14802163 0.45781253 0.85057205 0.54687504] | 1H NMR | 600 MHz | CDCl3 | 7.37-7.36 (m, 6H), 7.33-7.31 (m, 2H), 7.25-7.19 (m, 2H), 6.26 (t, J = 11.9 Hz, 1H), 3.91 (q, J = 7.2 Hz, 2H), 1.17 (t, J = 7.2 Hz, 3H) | null | [('m', [], '6H', 7.37, 7.36), ('m', [], '2H', 7.33, 7.31), ('m', [], '2H', 7.25, 7.19), ('t', ['11.9Hz'], '1H', 6.26, 6.26), ('q', ['7.2Hz'], '2H', 3.91, 3.91), ('t', ['7.2Hz'], '3H', 1.17, 1.17)] | 16 | 6 | 16 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)/C=C(\c1ccccc1)c1ccccc1 | 7 | 7 | [0.15078323 0.37226563 0.32890626 0.43007814] | [0.14802163 0.45781253 0.85057205 0.54687504] | 19F NMR | 564 MHz | CDCl3 | -90.78 (d, J = 12.1 Hz, 2F) | null | [(-90.78, 'd', 12.1)] | 2 | 1 | 1 |
10.1002_adsc.201900521 | CCOC(=O)C(F)(F)/C=C(\c1ccccc1)c1ccccc1 | 7 | 7 | [0.15078323 0.37226563 0.32890626 0.43007814] | [0.14802163 0.45781253 0.85057205 0.54687504] | 13C NMR | 150 MHz | CDCl3 | 163.42 (t, J = 33.3 Hz), 150.95 (t, J = 37.0 Hz), 140.42, 137.02, 128.36, 127.97, 127.87, 119.45 (t, J = 28.3 Hz), 112.51 (t, J = 243.7 Hz), 62.73, 13.65 | null | [(163.42, 't', 33.3), (150.95, 't', 37.0), (140.42, None, None), (137.02, None, None), (128.36, None, None), (127.97, None, None), (127.87, None, None), (119.45, 't', 28.3), (112.51, 't', 243.7), (62.73, None, None), (13.65, None, None)] | 18 | 10 | 11 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)C2)cc1 | 8 | 8 | [0.39531251 0.09448243 0.56920958 0.23125001] | [0.11424633 0.24765627 0.88363977 0.49765627] | 1H NMR | not_known | CDCl3 | 1.86 (dq, J = 12.4 Hz, 9.1 Hz, 1H), 2.20 (dtd, J = 12.6 Hz, 6.7 Hz, 3.1 Hz, 1H), 3.18 (t, J = 9.0 Hz, 1H), 3.20-3.27 (m, 1H), 3.35 (td, J = 9.2 Hz, 7.1 Hz, 1H), 3.52 (ddd, J = 10.0 Hz, 8.6 Hz, 3.2 Hz, 1H), 3.72 (dd, J = 9.0 Hz, 6.9 Hz, 1H), 3.88 (s, 3H), 7.02 (d, J = 8.9 Hz, 2H), 7.10 (d, J = 7.0 Hz, 2H), 7.21 (t, J = ... | null | [('dq', ['12.4Hz', '9.1Hz'], '1H', 1.86, 1.86), ('dtd', ['12.6Hz', '6.7Hz', '3.1Hz'], '1H', 2.2, 2.2), ('t', ['9.0Hz'], '1H', 3.18, 3.18), ('m', [], '1H', 3.27, 3.2), ('td', ['9.2Hz', '7.1Hz'], '1H', 3.35, 3.35), ('ddd', ['10.0Hz', '8.6Hz', '3.2Hz'], '1H', 3.52, 3.52), ('dd', ['9.0Hz', '6.9Hz'], '1H', 3.72, 3.72), ('s'... | 19 | 10 | 19 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)C2)cc1 | 8 | 8 | [0.39531251 0.09448243 0.56920958 0.23125001] | [0.11424633 0.24765627 0.88363977 0.49765627] | 13C NMR | not_known | CDCl3 | 32.9, 43.8, 47.8, 54.1, 55.5, 114.2, 126.9, 126.9, 128.6, 128.8, 129.5, 140.7, 162.9 | null | [(32.9, None, None), (43.8, None, None), (47.8, None, None), (54.1, None, None), (55.5, None, None), (114.2, None, None), (126.9, None, None), (126.9, None, None), (128.6, None, None), (128.8, None, None), (129.5, None, None), (140.7, None, None), (162.9, None, None)] | 17 | 13 | 13 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2C=CC(c3ccccc3)C2)cc1 | 8 | 8 | [0.39531251 0.53203128 0.56870409 0.66796883] | [0.11475184 0.68203127 0.88313423 0.85546883] | 1H NMR | not_known | CDCl3 | 3.33 (dd, J = 10.4 Hz, 6.4 Hz, 1H), 3.89 (s, 3H), 3.93 (t, J = 10.6 Hz, 1H), 4.00-4.06 (m, 1H), 5.16 (dd, J = 3.8 Hz, 2.6 Hz, 1H), 6.55 (dd, J = 4.0 Hz, 1.8 Hz, 1H), 6.84 (d, J = 7.3 Hz, 2H), 7.00 (d, J = 8.8 Hz, 2H), 7.16-7.20 (m, 3H), 7.73 (d, J = 8.8 Hz, 2H) | null | [('dd', ['10.4Hz', '6.4Hz'], '1H', 3.33, 3.33), ('s', [], '3H', 3.89, 3.89), ('t', ['10.6Hz'], '1H', 3.93, 3.93), ('m', [], '1H', 4.06, 4.0), ('dd', ['3.8Hz', '2.6Hz'], '1H', 5.16, 5.16), ('dd', ['4.0Hz', '1.8Hz'], '1H', 6.55, 6.55), ('d', ['7.3Hz'], '2H', 6.84, 6.84), ('d', ['8.8Hz'], '2H', 7.0, 7.0), ('m', [], '3H', ... | 17 | 10 | 17 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2C=CC(c3ccccc3)C2)cc1 | 8 | 8 | [0.39531251 0.53203128 0.56870409 0.66796883] | [0.11475184 0.68203127 0.88313423 0.85546883] | 13C NMR | not_known | CDCl3 | 48.3, 55.4, 55.6, 114.3, 114.8, 127.0, 127.1, 128.6, 130.0, 131.3, 142.8, 163.3 | null | [(48.3, None, None), (55.4, None, None), (55.6, None, None), (114.3, None, None), (114.8, None, None), (127.0, None, None), (127.1, None, None), (128.6, None, None), (130.0, None, None), (131.3, None, None), (142.8, None, None), (163.3, None, None)] | 17 | 13 | 12 |
10.1021_ja406169s | Cc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)C2)cc1 | 9 | 9 | [0.40137871 0.38066409 0.56314341 0.5148438 ] | [0.11525736 0.5304688 0.88667287 0.78203128] | 1H NMR | not_known | CDCl3 | 1.87 (dq, J = 12.4 Hz, 9.0 Hz, 1H), 2.20 (dtd, J = 12.3 Hz, 6.6 Hz, 3.1 Hz, 1H), 2.45 (s, 3H), 3.20 (t, J = 8.9 Hz, 1H), 3.21-3.27 (m,1H), 3.36 (td, J = 9.4 Hz, 7.0 Hz, 1H), 3.54 (ddd, J = 10.0 Hz, 8.5 Hz, 3.2 Hz, 1H), 3.73 (dd, J = 8.9 Hz, 6.8 Hz, 1H), 7.10 (d, J = 7.0 Hz, 2H), 7.22 (t, J = 7.2 Hz, 1H), 7.27 (t, J = 7... | null | [('dq', ['12.4Hz', '9.0Hz'], '1H', 1.87, 1.87), ('dtd', ['12.3Hz', '6.6Hz', '3.1Hz'], '1H', 2.2, 2.2), ('s', [], '3H', 2.45, 2.45), ('t', ['8.9Hz'], '1H', 3.2, 3.2), ('m', [], '1H', 3.27, 3.21), ('td', ['9.4Hz', '7.0Hz'], '1H', 3.36, 3.36), ('ddd', ['10.0Hz', '8.5Hz', '3.2Hz'], '1H', 3.54, 3.54), ('dd', ['8.9Hz', '6.8H... | 19 | 10 | 19 |
10.1021_ja406169s | Cc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)C2)cc1 | 9 | 9 | [0.40137871 0.38066409 0.56314341 0.5148438 ] | [0.11525736 0.5304688 0.88667287 0.78203128] | 13C NMR | not_known | CDCl3 | 21.4, 32.9, 43.8, 47.8, 54.0, 126.9, 127.5, 128.6, 129.7, 134.1, 140.7, 143.4 | null | [(21.4, None, None), (32.9, None, None), (43.8, None, None), (47.8, None, None), (54.0, None, None), (126.9, None, None), (127.5, None, None), (128.6, None, None), (129.7, None, None), (134.1, None, None), (140.7, None, None), (143.4, None, None)] | 17 | 13 | 12 |
10.1021_ja406169s | S(=O)(=O)(c1ccccc1)N1CC[C@H](c2ccccc2)C1 | 10 | 10 | [0.41957721 0.06953125 0.54696695 0.20156252] | [0.11475184 0.21679689 0.88313423 0.4683594 ] | 1H NMR | not_known | CDCl3 | 1.87 (dq, J = 12.4 Hz, 8.4 Hz, 1H), 2.21 (dtd, J = 12.1 Hz, 6.5 Hz, 3.2 Hz, 1H), 3.22 (t, J = 8.8 Hz, 1H), 3.23-3.28 (m, 1H), 3.38 (td, J = 9.6 Hz, 7.1 Hz, 1H), 3.56 (ddd, J = 9.9 Hz, 8.4 Hz, 3.2 Hz, 1H), 3.75 (dd, J = 8.4 Hz, 6.2 Hz, 1H), 7.10 (d, J = 7.0 Hz, 2H), 7.22 (t, J = 7.2 Hz, 1H), 7.28 (t, J = 7.3 Hz, 2H), 7.... | null | [('dq', ['12.4Hz', '8.4Hz'], '1H', 1.87, 1.87), ('dtd', ['12.1Hz', '6.5Hz', '3.2Hz'], '1H', 2.21, 2.21), ('t', ['8.8Hz'], '1H', 3.22, 3.22), ('m', [], '1H', 3.28, 3.23), ('td', ['9.6Hz', '7.1Hz'], '1H', 3.38, 3.38), ('ddd', ['9.9Hz', '8.4Hz', '3.2Hz'], '1H', 3.56, 3.56), ('dd', ['8.4Hz', '6.2Hz'], '1H', 3.75, 3.75), ('... | 17 | 10 | 17 |
10.1021_ja406169s | S(=O)(=O)(c1ccccc1)N1CC[C@H](c2ccccc2)C1 | 10 | 10 | [0.41957721 0.06953125 0.54696695 0.20156252] | [0.11475184 0.21679689 0.88313423 0.4683594 ] | 13C NMR | not_known | CDCl3 | 32.9, 43.8, 47.8, 54.0, 126.9, 126.9, 127.4, 128.6, 129.1, 132.6, 137.1, 140.5 | null | [(32.9, None, None), (43.8, None, None), (47.8, None, None), (54.0, None, None), (126.9, None, None), (126.9, None, None), (127.4, None, None), (128.6, None, None), (129.1, None, None), (132.6, None, None), (137.1, None, None), (140.5, None, None)] | 16 | 12 | 12 |
10.1021_ja406169s | O=S(=O)(c1ccc2ccccc2c1)N1CC[C@H](c2ccccc2)C1 | 10 | 10 | [0.39885113 0.50390629 0.56465997 0.63593755] | [0.11424633 0.65078127 0.88313423 0.90234383] | 1H NMR | not_known | CDCl3 | 1.87 (dq, J = 12.4 Hz, 9.1 Hz, 1H), 2.20 (dtd, J = 12.6 Hz, 6.8 Hz, 3.2 Hz, 1H), 3.19-3.25 (m, 1H), 3.29 (t, J = 9.1 Hz, 1H), 3.44 (td, J = 9.3 Hz, 7.2 Hz, 1H), 3.62 (ddd, J = 10.0 Hz, 8.3 Hz, 3.1 Hz, 1H), 3.82 (dd, J = 8.9 Hz, 7.1 Hz, 1H), 7.07 (d, J = 6.8 Hz, 2H), 7.26-7.17 (m, 3H), 7.61-7.68 (m, 2H), 7.88 (d, J = 8.... | null | [('dq', ['12.4Hz', '9.1Hz'], '1H', 1.87, 1.87), ('dtd', ['12.6Hz', '6.8Hz', '3.2Hz'], '1H', 2.2, 2.2), ('m', [], '1H', 3.25, 3.19), ('t', ['9.1Hz'], '1H', 3.29, 3.29), ('td', ['9.3Hz', '7.2Hz'], '1H', 3.44, 3.44), ('ddd', ['10.0Hz', '8.3Hz', '3.1Hz'], '1H', 3.62, 3.62), ('dd', ['8.9Hz', '7.1Hz'], '1H', 3.82, 3.82), ('d... | 19 | 14 | 19 |
10.1021_ja406169s | O=S(=O)(c1ccc2ccccc2c1)N1CC[C@H](c2ccccc2)C1 | 10 | 10 | [0.39885113 0.50390629 0.56465997 0.63593755] | [0.11424633 0.65078127 0.88313423 0.90234383] | 13C NMR | not_known | CDCl3 | 32.9, 43.9, 47.9, 54.1, 122.9, 126.9, 127.5, 127.9, 129.2, 129.3, 132.2, 134.2, 134.9, 140.5 | null | [(32.9, None, None), (43.9, None, None), (47.9, None, None), (54.1, None, None), (122.9, None, None), (126.9, None, None), (127.5, None, None), (127.9, None, None), (129.2, None, None), (129.3, None, None), (132.2, None, None), (134.2, None, None), (134.9, None, None), (140.5, None, None)] | 20 | 18 | 14 |
10.1021_ja406169s | O(c1ccc(S(N2CC[C@H](c3ccc(C)cc3)C2)(=O)=O)cc1)C | 11 | 11 | [0.38722428 0.09394532 0.61167284 0.24804689] | [0.11525736 0.26132815 0.8826287 0.48554692] | 1H NMR | not_known | CDCl3 | 1.84 (dq, J = 12.1 Hz, 9.1 Hz, 1H), 2.18 (dtd, J = 12.3 Hz, 6.6 Hz, 3.2 Hz, 1H), 2.30 (s, 3H), 3.15 (t, J = 9.0 Hz, 1H), 3.17-3.23 (m, 1H), 3.34 (td, J = 9.6 Hz, 7.1 Hz, 1H), 3.51 (ddd, J = 9.8 Hz, 8.0 Hz, 3.1 Hz, 1H), 3.70 (dd, J = 8.2 Hz, 6.6 Hz, 1H), 3.88 (s, 3H), 6.98-7.03 (m, 4H), 7.08 (d, J = 7.9 Hz, 2H), 7.80 (d... | null | [('dq', ['12.1Hz', '9.1Hz'], '1H', 1.84, 1.84), ('dtd', ['12.3Hz', '6.6Hz', '3.2Hz'], '1H', 2.18, 2.18), ('s', [], '3H', 2.3, 2.3), ('t', ['9.0Hz'], '1H', 3.15, 3.15), ('m', [], '1H', 3.23, 3.17), ('td', ['9.6Hz', '7.1Hz'], '1H', 3.34, 3.34), ('ddd', ['9.8Hz', '8.0Hz', '3.1Hz'], '1H', 3.51, 3.51), ('dd', ['8.2Hz', '6.6... | 21 | 10 | 21 |
10.1021_ja406169s | O(c1ccc(S(N2CC[C@H](c3ccc(C)cc3)C2)(=O)=O)cc1)C | 11 | 11 | [0.38722428 0.09394532 0.61167284 0.24804689] | [0.11525736 0.26132815 0.8826287 0.48554692] | 13C NMR | not_known | CDCl3 | 20.9, 32.9, 43.4, 47.8, 54.1, 55.5, 114.2, 126.7, 128.8, 129.2, 129.5, 136.5, 137.6, 162.9 | null | [(20.9, None, None), (32.9, None, None), (43.4, None, None), (47.8, None, None), (54.1, None, None), (55.5, None, None), (114.2, None, None), (126.7, None, None), (128.8, None, None), (129.2, None, None), (129.5, None, None), (136.5, None, None), (137.6, None, None), (162.9, None, None)] | 18 | 14 | 14 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3cccc(C)c3)C2)cc1 | 11 | 11 | [0.37711399 0.52031253 0.59094672 0.6554688 ] | [0.11525736 0.67187508 0.88465084 0.87031255] | 1H NMR | not_known | CDCl3 | 1.86 (dq, J = 12.3 Hz, 8.7 Hz, 1H), 2.19 (dtd, J = 12.1 Hz, 6.5 Hz, 3.1 Hz, 1H), 2.30 (s, 3H), 3.16-3.24 (m, 2H), 3.35 (td, J = 9.4 Hz, 6.9 Hz, 1H), 3.52 (ddd, J = 9.9 Hz, 8.4 Hz, 3.3 Hz, 1H), 3.71 (dd, J = 8.4 Hz, J = 6.2 Hz, 1H), 3.89 (s, 3H), 6.89-6.91 (m, 2H), 7.00-7.04 (m, 3H), 7.17 (t, J = 7.9 Hz, 1H), 7.81 (d, J... | null | [('dq', ['12.3Hz', '8.7Hz'], '1H', 1.86, 1.86), ('dtd', ['12.1Hz', '6.5Hz', '3.1Hz'], '1H', 2.19, 2.19), ('s', [], '3H', 2.3, 2.3), ('m', [], '2H', 3.24, 3.16), ('td', ['9.4Hz', '6.9Hz'], '1H', 3.35, 3.35), ('ddd', ['9.9Hz', '8.4Hz', '3.3Hz'], '1H', 3.52, 3.52), ('dd', "['8.4Hz', '6.2Hz']", '1H', 3.71, 3.71), ('s', [],... | 21 | 12 | 21 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3cccc(C)c3)C2)cc1 | 11 | 11 | [0.37711399 0.52031253 0.59094672 0.6554688 ] | [0.11525736 0.67187508 0.88465084 0.87031255] | 13C NMR | not_known | CDCl3 | 21.3, 32.9, 43.7, 47.8, 54.1, 55.5, 114.2, 123.9, 127.6, 128.5, 128.8, 129.6, 138.2, 140.7, 162.9 | null | [(21.3, None, None), (32.9, None, None), (43.7, None, None), (47.8, None, None), (54.1, None, None), (55.5, None, None), (114.2, None, None), (123.9, None, None), (127.6, None, None), (128.5, None, None), (128.8, None, None), (129.6, None, None), (138.2, None, None), (140.7, None, None), (162.9, None, None)] | 18 | 16 | 15 |
10.1021_ja406169s | COC1=CC=C(S(=O)(=O)N2CC[C@H](C3=CC=C(C4=CC=CC=C4)C=C3)C2)C=C1 | 12 | 12 | [0.38924635 0.14453126 0.61066182 0.30078127] | [0.11424633 0.31015627 0.8856618 0.58671878] | 1H NMR | not_known | CDCl3 | 1.92 (dq, J = 12.5 Hz, 9.1 Hz, 1H), 2.24 (dtd, J = 12.6 Hz, 6.6 Hz, 3.1 Hz, 1H), 3.24 (t, J = 8.9 Hz, 1H), 3.26-3.33 (m, 1H), 3.39 (td, J = 9.1 Hz, 7.1 Hz, 1H), 3.56 (ddd, J = 10.0 Hz, 8.4 Hz, 3.2 Hz, 1H), 3.76 (dd, J = 9.1 Hz, 7.0 Hz, 1H), 3.88 (s, 3H), 7.04 (d, J = 9.0 Hz, 2H), 7.20 (d, J = 8.2 Hz, 2H), 7.35 (t, J = ... | null | [('dq', ['12.5Hz', '9.1Hz'], '1H', 1.92, 1.92), ('dtd', ['12.6Hz', '6.6Hz', '3.1Hz'], '1H', 2.24, 2.24), ('t', ['8.9Hz'], '1H', 3.24, 3.24), ('m', [], '1H', 3.33, 3.26), ('td', ['9.1Hz', '7.1Hz'], '1H', 3.39, 3.39), ('ddd', ['10.0Hz', '8.4Hz', '3.2Hz'], '1H', 3.56, 3.56), ('dd', ['9.1Hz', '7.0Hz'], '1H', 3.76, 3.76), (... | 23 | 12 | 23 |
10.1021_ja406169s | COC1=CC=C(S(=O)(=O)N2CC[C@H](C3=CC=C(C4=CC=CC=C4)C=C3)C2)C=C1 | 12 | 12 | [0.38924635 0.14453126 0.61066182 0.30078127] | [0.11424633 0.31015627 0.8856618 0.58671878] | 13C NMR | not_known | CDCl3 | 32.9, 43.5, 47.8, 54.1, 55.6, 114.3, 126.9, 127.3, 127.3, 128.7, 129.6, 139.8, 139.9, 140.6, 163.0 | null | [(32.9, None, None), (43.5, None, None), (47.8, None, None), (54.1, None, None), (55.6, None, None), (114.3, None, None), (126.9, None, None), (127.3, None, None), (127.3, None, None), (128.7, None, None), (129.6, None, None), (139.8, None, None), (139.9, None, None), (140.6, None, None), (163.0, None, None)] | 23 | 17 | 15 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3cccc(-c4ccccc4)c3)C2)cc1 | 12 | 12 | [0.37711399 0.62187503 0.59094672 0.75781258] | [0.11424633 0.77421878 0.88363977 0.91953131] | 1H NMR | not_known | CDCl3 | 1.93 (dq, J = 12.3 Hz, 9.0 Hz, 1H), 2.26 (dtd, J = 12.7 Hz, 6.4 Hz, 3.0 Hz, 1H), 3.26 (t, J = 9.0 Hz, 1H), 3.30-3.35 (m,1H), 3.39 (td, J = 9.4 Hz, 7.0 Hz, 1H), 3.57 (ddd, J = 10.0 Hz, 8.5 Hz, 3.1 Hz, 1H), 3.78 (dd, J = 9.2 Hz, 7.3 Hz, 1H), 3.87 (s, 3H), 7.02 (d, J = 8.8 Hz, 2H), 7.11 (d, J = 7.7 Hz, 1H), 7.34-7.38 (m, ... | null | [('dq', ['12.3Hz', '9.0Hz'], '1H', 1.93, 1.93), ('dtd', ['12.7Hz', '6.4Hz', '3.0Hz'], '1H', 2.26, 2.26), ('t', ['9.0Hz'], '1H', 3.26, 3.26), ('m', [], '1H', 3.35, 3.3), ('td', ['9.4Hz', '7.0Hz'], '1H', 3.39, 3.39), ('ddd', ['10.0Hz', '8.5Hz', '3.1Hz'], '1H', 3.57, 3.57), ('dd', ['9.2Hz', '7.3Hz'], '1H', 3.78, 3.78), ('... | 23 | 14 | 23 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3cccc(-c4ccccc4)c3)C2)cc1 | 12 | 12 | [0.37711399 0.62187503 0.59094672 0.75781258] | [0.11424633 0.77421878 0.88363977 0.91953131] | 13C NMR | not_known | CDCl3 | 32.9, 43.9, 47.8, 54.1, 55.5, 114.2, 125.8, 125.8, 127.1, 127.4, 128.7, 129.0, 129.6, 140.9, 141.3, 141.7, 163.0 | null | [(32.9, None, None), (43.9, None, None), (47.8, None, None), (54.1, None, None), (55.5, None, None), (114.2, None, None), (125.8, None, None), (125.8, None, None), (127.1, None, None), (127.4, None, None), (128.7, None, None), (129.0, None, None), (129.6, None, None), (140.9, None, None), (141.3, None, None), (141.7, N... | 23 | 19 | 17 |
10.1021_ja406169s | O(c1ccc([C@H]2CCN(S(c3ccc(OC)cc3)(=O)=O)C2)cc1)c1ccccc1 | 13 | 13 | [0.38393843 0.22500002 0.6147059 0.37812501] | [0.11475184 0.39140628 0.88616734 0.66796883] | 1H NMR | not_known | CDCl3 | 1.85 (dq, J = 12.3 Hz, 9.1 Hz, 1H), 2.20 (dtd, J = 12.6 Hz, 6.6 Hz, 3.2 Hz, 1H), 3.16 (t, J = 9.0 Hz, 1H), 3.19-3.26 (m, 1H), 3.35 (td, J = 9.4 Hz, 7.0 Hz, 1H), 3.52 (ddd, J = 9.9 Hz, 8.5 Hz, 3.2 Hz, 1H), 3.71 (dd, J = 9.1 Hz, 7.1 Hz, 1H), 3.88 (s, 3H), 6.91 (d, J = 8.6 Hz, 2H), 6.98 (d, J = 7.8 Hz, 2H), 7.02 (d, J = 8... | null | [('dq', ['12.3Hz', '9.1Hz'], '1H', 1.85, 1.85), ('dtd', ['12.6Hz', '6.6Hz', '3.2Hz'], '1H', 2.2, 2.2), ('t', ['9.0Hz'], '1H', 3.16, 3.16), ('m', [], '1H', 3.26, 3.19), ('td', ['9.4Hz', '7.0Hz'], '1H', 3.35, 3.35), ('ddd', ['9.9Hz', '8.5Hz', '3.2Hz'], '1H', 3.52, 3.52), ('dd', ['9.1Hz', '7.1Hz'], '1H', 3.71, 3.71), ('s'... | 23 | 12 | 23 |
10.1021_ja406169s | O(c1ccc([C@H]2CCN(S(c3ccc(OC)cc3)(=O)=O)C2)cc1)c1ccccc1 | 13 | 13 | [0.38393843 0.22500002 0.6147059 0.37812501] | [0.11475184 0.39140628 0.88616734 0.66796883] | 13C NMR | not_known | CDCl3 | 32.9, 43.1, 47.7, 54.1, 55.5, 114.1, 118.7, 118.8, 123.2, 128.1, 128.6, 129.5, 129.6, 135.4, 156.1, 157.0, 162.9 | null | [(32.9, None, None), (43.1, None, None), (47.7, None, None), (54.1, None, None), (55.5, None, None), (114.1, None, None), (118.7, None, None), (118.8, None, None), (123.2, None, None), (128.1, None, None), (128.6, None, None), (129.5, None, None), (129.6, None, None), (135.4, None, None), (156.1, None, None), (157.0, N... | 23 | 17 | 17 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3cccc(OC)c3)C2)cc1 | 13 | 13 | [0.37205884 0.70390628 0.600046 0.83828127] | [0.1132353 0.85312506 0.8826287 0.89687502] | 1H NMR | not_known | CDCl3 | 1.85 (dq, J = 12.8 Hz, 9.0 Hz, 1H), 2.19 (dtd, J = 12.3 Hz, 6.7 Hz, 3.3 Hz, 1H), 3.16 (t, J = 8.9 Hz, 1H), 3.20-3.24 (m, 1H), 3.34 (td, J = 9.3 Hz, 7.0 Hz, 1H), 3.50 (ddd, J = 9.9 Hz, 8.4 Hz, 3.2 Hz, 1H), 3.70 (dd, J = 8.7 Hz, 6.6 Hz, 1H), 3.76 (s, 3H), 3.88 (s, 3H), 6.64 (s, 1H), 6.69 (d, J = 7.6 Hz, 1H), 6.75 (d, J =... | null | [('dq', ['12.8Hz', '9.0Hz'], '1H', 1.85, 1.85), ('dtd', ['12.3Hz', '6.7Hz', '3.3Hz'], '1H', 2.19, 2.19), ('t', ['8.9Hz'], '1H', 3.16, 3.16), ('m', [], '1H', 3.24, 3.2), ('td', ['9.3Hz', '7.0Hz'], '1H', 3.34, 3.34), ('ddd', ['9.9Hz', '8.4Hz', '3.2Hz'], '1H', 3.5, 3.5), ('dd', ['8.7Hz', '6.6Hz'], '1H', 3.7, 3.7), ('s', [... | 21 | 12 | 21 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3cccc(OC)c3)C2)cc1 | 13 | 13 | [0.37205884 0.70390628 0.600046 0.83828127] | [0.1132353 0.85312506 0.8826287 0.89687502] | 13C NMR | not_known | CDCl3 | 32.7, 43.8, 47.8, 54.0, 55.1, 55.5, 111.9, 113.0, 114.2, 119.2, 128.7, 129.5, 129.6, 142.3, 159.8, 162.9 | null | [(32.7, None, None), (43.8, None, None), (47.8, None, None), (54.0, None, None), (55.1, None, None), (55.5, None, None), (111.9, None, None), (113.0, None, None), (114.2, None, None), (119.2, None, None), (128.7, None, None), (129.5, None, None), (129.6, None, None), (142.3, None, None), (159.8, None, None), (162.9, No... | 18 | 16 | 16 |
10.1021_ja406169s | COC1C=CC(S(N2C[C@@H](C3C=CC(Cl)=CC=3)CC2)(=O)=O)=CC=1 | 14 | 14 | [0.39329048 0.32890628 0.60762872 0.4835938 ] | [0.11475184 0.52187502 0.8841453 0.7726563 ] | 1H NMR | not_known | CDCl3 | 1.81 (dq, J = 12.3 Hz, 8.8 Hz, 1H), 2.18 (dtd, J = 12.6 Hz, 6.5 Hz, 3.4 Hz, 1H), 3.14 (t, J = 8.7 Hz, 1H), 3.17-3.24 (m, 1H), 3.31 (td, J = 9.5 Hz, 7.1 Hz, 1H), 3.49 (ddd, J = 9.9 Hz, 8.6 Hz, 3.4 Hz, 1H), 3.66 (dd, J = 8.9 Hz, 6.9 Hz, 1H), 3.87 (s, 3H), 6.97 (d, J = 9.1 Hz, 2H), 7.02 (d, J = 8.8 Hz, 2H), 7.21 (d, J = 8... | null | [('dq', ['12.3Hz', '8.8Hz'], '1H', 1.81, 1.81), ('dtd', ['12.6Hz', '6.5Hz', '3.4Hz'], '1H', 2.18, 2.18), ('t', ['8.7Hz'], '1H', 3.14, 3.14), ('m', [], '1H', 3.24, 3.17), ('td', ['9.5Hz', '7.1Hz'], '1H', 3.31, 3.31), ('ddd', ['9.9Hz', '8.6Hz', '3.4Hz'], '1H', 3.49, 3.49), ('dd', ['8.9Hz', '6.9Hz'], '1H', 3.66, 3.66), ('... | 18 | 9 | 18 |
10.1021_ja406169s | COC1C=CC(S(N2C[C@@H](C3C=CC(Cl)=CC=3)CC2)(=O)=O)=CC=1 | 14 | 14 | [0.39329048 0.32890628 0.60762872 0.4835938 ] | [0.11475184 0.52187502 0.8841453 0.7726563 ] | 13C NMR | not_known | CDCl3 | 32.8, 43.1, 47.6, 53.9, 55.5, 114.2, 128.2, 128.5, 128.7, 129.5, 132.6, 139.3, 163.0 | null | [(32.8, None, None), (43.1, None, None), (47.6, None, None), (53.9, None, None), (55.5, None, None), (114.2, None, None), (128.2, None, None), (128.5, None, None), (128.7, None, None), (129.5, None, None), (132.6, None, None), (139.3, None, None), (163.0, None, None)] | 17 | 13 | 13 |
10.1021_ja406169s | COC(=O)c1ccc([C@H]2CCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 | 15 | 15 | [0.38065258 0.06875001 0.58791361 0.23867189] | [0.11424633 0.25429689 0.8826287 0.50507817] | 1H NMR | not_known | CDCl3 | 1.86 (dq, J = 12.5 Hz, 8.9 Hz, 1H), 2.21 (dtd, J = 12.5 Hz, 6.8 Hz, 3.5 Hz, 1H), 3.19 (t, J = 8.7 Hz, 1H), 3.25-3.29 (m, 1H), 3.33 (td, J = 8.9 Hz, 7.1 Hz, 1H), 3.50 (ddd, J = 10.0 Hz, 8.4 Hz, 3.5 Hz, 1H), 3.69 (dd, J = 9.4 Hz, 7.3 Hz, 1H), 3.86 (s, 3H), 3.88 (s, 3H), 7.00 (d, J = 8.8 Hz, 2H), 7.16 (d, J = 8.2 Hz, 2H),... | null | [('dq', ['12.5Hz', '8.9Hz'], '1H', 1.86, 1.86), ('dtd', ['12.5Hz', '6.8Hz', '3.5Hz'], '1H', 2.21, 2.21), ('t', ['8.7Hz'], '1H', 3.19, 3.19), ('m', [], '1H', 3.29, 3.25), ('td', ['8.9Hz', '7.1Hz'], '1H', 3.33, 3.33), ('ddd', ['10.0Hz', '8.4Hz', '3.5Hz'], '1H', 3.5, 3.5), ('dd', ['9.4Hz', '7.3Hz'], '1H', 3.69, 3.69), ('s... | 21 | 10 | 21 |
10.1021_ja406169s | COC(=O)c1ccc([C@H]2CCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 | 15 | 15 | [0.38065258 0.06875001 0.58791361 0.23867189] | [0.11424633 0.25429689 0.8826287 0.50507817] | 13C NMR | not_known | CDCl3 | 32.7, 43.7, 47.6, 52.0, 53.8, 55.5, 114.2, 126.9, 128.6, 128.9, 129.5, 129.9, 146.1, 163.0, 166.6 | null | [(32.7, None, None), (43.7, None, None), (47.6, None, None), (52.0, None, None), (53.8, None, None), (55.5, None, None), (114.2, None, None), (126.9, None, None), (128.6, None, None), (128.9, None, None), (129.5, None, None), (129.9, None, None), (146.1, None, None), (163.0, None, None), (166.6, None, None)] | 19 | 15 | 15 |
10.1021_ja406169s | COC(=O)c1cccc([C@H]2CCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1 | 16 | 16 | [0.36295957 0.22558596 0.60257357 0.36230473] | [0.11475184 0.37695316 0.88515627 0.65351567] | 1H NMR | not_known | CDCl3 | 1.89 (dq, J = 12.5 Hz, 9.2 Hz, 1H), 2.22 (dtd, J = 12.5 Hz, 6.7 Hz, 3.0 Hz, 1H), 3.18 (t, J = 9.2 Hz, 1H), 3.27 (dq, J = 9.2 Hz, 7.2 Hz, 1H), 3.34 (td, J = 9.3 Hz, 7.0 Hz, 1H), 3.52 (ddd, J = 10.0 Hz, 8.4 Hz, 3.1 Hz, 1H), 3.72 (dd, J = 9.4 Hz, 7.3 Hz, 1H), 3.87 (s, 3H), 3.89 (s, 3H), 7.00 (d, J = 8.9 Hz, 2H), 7.30 (d, ... | null | [('dq', ['12.5Hz', '9.2Hz'], '1H', 1.89, 1.89), ('dtd', ['12.5Hz', '6.7Hz', '3.0Hz'], '1H', 2.22, 2.22), ('t', ['9.2Hz'], '1H', 3.18, 3.18), ('dq', ['9.2Hz', '7.2Hz'], '1H', 3.27, 3.27), ('td', ['9.3Hz', '7.0Hz'], '1H', 3.34, 3.34), ('ddd', ['10.0Hz', '8.4Hz', '3.1Hz'], '1H', 3.52, 3.52), ('dd', ['9.4Hz', '7.3Hz'], '1H... | 21 | 12 | 21 |
10.1021_ja406169s | COC(=O)c1cccc([C@H]2CCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1 | 16 | 16 | [0.36295957 0.22558596 0.60257357 0.36230473] | [0.11475184 0.37695316 0.88515627 0.65351567] | 13C NMR | not_known | CDCl3 | 32.7, 43.6, 47.7, 52.0, 54.0, 55.5, 114.3, 128.0, 128.1, 128.7, 129.5, 130.5, 131.4, 141.1, 163.0, 166.7 | null | [(32.7, None, None), (43.6, None, None), (47.7, None, None), (52.0, None, None), (54.0, None, None), (55.5, None, None), (114.3, None, None), (128.0, None, None), (128.1, None, None), (128.7, None, None), (129.5, None, None), (130.5, None, None), (131.4, None, None), (141.1, None, None), (163.0, None, None), (166.7, No... | 19 | 17 | 16 |
10.1021_ja406169s | COC1C=CC(S(N2C[C@@H](C3C=C(C(=O)C)C=CC=3)CC2)(=O)=O)=CC=1 | 16 | 16 | [0.37028955 0.68906256 0.62886032 0.82656252] | [0.11525736 0.84062503 0.8856618 0.90937505] | 1H NMR | not_known | CDCl3 | 1.88 (dq, J = 12.4 Hz, 9.2 Hz, 1H), 2.22 (dtd, J = 12.5 Hz, 6.8 Hz, 3.2 Hz, 1H), 2.56 (s, 3H), 3.18 (t, J = 9.1 Hz, 1H), 3.24-3.28 (m, 1H), 3.33 (td, J = 9.6 Hz, 7.1 Hz, 1H), 3.52 (ddd, J = 10.0 Hz, 8.4 Hz, 3.2 Hz, 1H), 3.71 (dd, J = 9.5 Hz, 7.4 Hz, 1H), 3.87 (s, 3H), 7.00 (d, J = 8.9 Hz, 2H), 7.32 (d, J = 7.8 Hz, 1H),... | null | [('dq', ['12.4Hz', '9.2Hz'], '1H', 1.88, 1.88), ('dtd', ['12.5Hz', '6.8Hz', '3.2Hz'], '1H', 2.22, 2.22), ('s', [], '3H', 2.56, 2.56), ('t', ['9.1Hz'], '1H', 3.18, 3.18), ('m', [], '1H', 3.28, 3.24), ('td', ['9.6Hz', '7.1Hz'], '1H', 3.33, 3.33), ('ddd', ['10.0Hz', '8.4Hz', '3.2Hz'], '1H', 3.52, 3.52), ('dd', ['9.5Hz', '... | 21 | 12 | 21 |
10.1021_ja406169s | COC1C=CC(S(N2C[C@@H](C3C=C(C(=O)C)C=CC=3)CC2)(=O)=O)=CC=1 | 16 | 16 | [0.37028955 0.68906256 0.62886032 0.82656252] | [0.11525736 0.84062503 0.8856618 0.90937505] | 13C NMR | not_known | CDCl3 | 26.6, 32.8, 43.6, 47.7, 54.0, 55.6, 114.3, 126.6, 127.1, 128.6, 128.9, 129.5, 131.5, 137.3, 141.4, 163.0, 197.8 | null | [(26.6, None, None), (32.8, None, None), (43.6, None, None), (47.7, None, None), (54.0, None, None), (55.6, None, None), (114.3, None, None), (126.6, None, None), (127.1, None, None), (128.6, None, None), (128.9, None, None), (129.5, None, None), (131.5, None, None), (137.3, None, None), (141.4, None, None), (163.0, No... | 19 | 17 | 17 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3ccc4ccccc4c3)C2)cc1 | 17 | 17 | [0.38014707 0.27695315 0.59094672 0.42656253] | [0.11500461 0.44296877 0.8856618 0.69296881] | 1H NMR | not_known | CDCl3 | 1.98 (dq, J = 12.3 Hz, 8.9 Hz, 1H), 2.28 (dtd, J = 12.5 Hz, 6.7 Hz, 3.5 Hz, 1H), 3.33 (t, J = 8.8 Hz, 1H), 3.37-3.45 (m, 2H), 3.57 (ddd, J = 10.0 Hz, 8.3 Hz, 3.6 Hz, 1H), 3.80 (dd, J = 9.4 Hz, 7.3 Hz, 1H), 3.88 (s, 3H), 7.02 (d, J = 8.8 Hz, 2H), 7.24 (d, J = 8.4 Hz, 1H), 7.42-7.49 (m, 2H), 7.51 (s, 1H), 7.71-7.81 (m, 3... | null | [('dq', ['12.3Hz', '8.9Hz'], '1H', 1.98, 1.98), ('dtd', ['12.5Hz', '6.7Hz', '3.5Hz'], '1H', 2.28, 2.28), ('t', ['8.8Hz'], '1H', 3.33, 3.33), ('m', [], '2H', 3.45, 3.37), ('ddd', ['10.0Hz', '8.3Hz', '3.6Hz'], '1H', 3.57, 3.57), ('dd', ['9.4Hz', '7.3Hz'], '1H', 3.8, 3.8), ('s', [], '3H', 3.88, 3.88), ('d', ['8.8Hz'], '2H... | 21 | 14 | 21 |
10.1021_ja406169s | COc1ccc(S(=O)(=O)N2CC[C@H](c3ccc4ccccc4c3)C2)cc1 | 17 | 17 | [0.38014707 0.27695315 0.59094672 0.42656253] | [0.11500461 0.44296877 0.8856618 0.69296881] | 13C NMR | not_known | CDCl3 | 32.8, 43.9, 47.8, 54.0, 55.5, 114.2, 125.2, 125.7, 126.2, 127.5, 128.4, 128.8, 129.6, 132.4, 133.3, 138.2, 163.0 | null | [(32.8, None, None), (43.9, None, None), (47.8, None, None), (54.0, None, None), (55.5, None, None), (114.2, None, None), (125.2, None, None), (125.7, None, None), (126.2, None, None), (127.5, None, None), (128.4, None, None), (128.8, None, None), (129.6, None, None), (132.4, None, None), (133.3, None, None), (138.2, N... | 21 | 19 | 17 |
10.1021_ja406169s | O(c1ccc(S(N2CC[C@H](c3ccc4cc(OC)ccc4c3)C2)(=O)=O)cc1)C | 17 | 18 | [0.36295957 0.72812506 0.63694858 0.89375005] | [0.11424633 0.07001953 0.88161773 0.34804689] | 1H NMR | not_known | CDCl3 | 1.96 (dq, J = 12.4 Hz, 8.9 Hz, 1H), 2.25 (dtd, J = 12.5 Hz, 6.6 Hz, 3.5 Hz, 1H), 3.29 (t, J = 8.8 Hz, 1H), 3.32-3.36 (m, 1H), 3.40 (td, J = 8.9 Hz, 7.0 Hz, 1H), 3.55 (ddd, J = 9.9 Hz, 8.4 Hz, 3.5 Hz, 1H), 3.78 (dd, J = 9.3 Hz, 7.2 Hz, 1H), 3.87 (s, 3H), 3.90 (s, 3H), 7.01 (d, J = 8.9 Hz, 2H), 7.10 (s, 1H), 7.13 (d, J =... | null | [('dq', ['12.4Hz', '8.9Hz'], '1H', 1.96, 1.96), ('dtd', ['12.5Hz', '6.6Hz', '3.5Hz'], '1H', 2.25, 2.25), ('t', ['8.8Hz'], '1H', 3.29, 3.29), ('m', [], '1H', 3.36, 3.32), ('td', ['8.9Hz', '7.0Hz'], '1H', 3.4, 3.4), ('ddd', ['9.9Hz', '8.4Hz', '3.5Hz'], '1H', 3.55, 3.55), ('dd', ['9.3Hz', '7.2Hz'], '1H', 3.78, 3.78), ('s'... | 23 | 14 | 23 |
10.1021_ja406169s | O(c1ccc(S(N2CC[C@H](c3ccc4cc(OC)ccc4c3)C2)(=O)=O)cc1)C | 17 | 18 | [0.36295957 0.72812506 0.63694858 0.89375005] | [0.11424633 0.07001953 0.88161773 0.34804689] | 13C NMR | not_known | CDCl3 | 32.9, 43.7, 47.8, 54.1, 55.2, 55.5, 105.6, 114.2, 119.0, 125.1, 125.7, 127.2, 128.8, 128.8, 129.0, 129.6, 133.5, 135.8, 157.6, 162.9 | null | [(32.9, None, None), (43.7, None, None), (47.8, None, None), (54.1, None, None), (55.2, None, None), (55.5, None, None), (105.6, None, None), (114.2, None, None), (119.0, None, None), (125.1, None, None), (125.7, None, None), (127.2, None, None), (128.8, None, None), (128.8, None, None), (129.0, None, None), (129.6, No... | 22 | 20 | 20 |
10.1021_ja406169s | c1ccc([C@H]2CCNC2)cc1 | 18 | 18 | [0.44535848 0.46484379 0.52674636 0.55546878] | [0.11525736 0.56796877 0.88465084 0.90078127] | 13C NMR | not_known | CDCl3 | 34.4, 45.6, 47.3, 55.1, 126.1, 127.1, 128.4, 144.2 | null | [(34.4, None, None), (45.6, None, None), (47.3, None, None), (55.1, None, None), (126.1, None, None), (127.1, None, None), (128.4, None, None), (144.2, None, None)] | 10 | 8 | 8 |
10.1002_chem.201203640 | O(c1ccccc1N)C | 1 | 1 | [0.14685203 0.40546876 0.22065717 0.44296877] | [0.14457721 0.45703129 0.85330888 0.57578127] | 1H NMR | not_known | CDCl3 | 6.82-6.79 (m, 2H), 6.77-6.72 (m, 2H), 3.87 (s, 3H), 3.80 (br s, 2H) | null | [('m', [], '2H', 6.82, 6.79), ('m', [], '2H', 6.77, 6.72), ('s', [], '3H', 3.87, 3.87), ('brs', [], '2H', 3.8, 3.8)] | 9 | 6 | 9 |
10.1002_chem.201203640 | O(c1ccccc1N)C | 1 | 1 | [0.14685203 0.40546876 0.22065717 0.44296877] | [0.14457721 0.45703129 0.85330888 0.57578127] | 13C NMR | not_known | CDCl3 | 147.5, 136.3, 121.2, 118.6, 115.2, 110.6, 55.6 | null | [(147.5, None, None), (136.3, None, None), (121.2, None, None), (118.6, None, None), (115.2, None, None), (110.6, None, None), (55.6, None, None)] | 7 | 7 | 7 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.