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_acscatal.3c01775 | CCCCC[C@]1(C)NS(=O)(=O)Oc2cc(C)ccc21 | 44 | 44 | [0.15188787 0.11328126 0.31040356 0.18027344] | [0.1502309 0.21796876 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 149.8, 139.7, 126.7, 126.3, 124.7, 119.5, 63.0, 42.5, 31.8, 28.8, 23.1, 22.5, 21.0, 14.1 | null | [(149.8, None, None), (139.7, None, None), (126.7, None, None), (126.3, None, None), (124.7, None, None), (119.5, None, None), (63.0, None, None), (42.5, None, None), (31.8, None, None), (28.8, None, None), (23.1, None, None), (22.5, None, None), (21.0, None, None), (14.1, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(C)c2cc(C)ccc2OS(=O)(=O)N1 | 45 | 45 | [0.15244018 0.11152344 0.31371747 0.18125 ] | [0.14967859 0.21796876 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.06 (d, J = 8.3 Hz, 1H), 6.96 (s, 1H), 6.86 (d, J = 8.3 Hz, 1H), 4.76 (s, 1H), 2.33 (s, 3H), 2.08-2.02 (m, 1H), 1.83-1.75 (m, 1H), 1.67 (s, 3H), 1.35-1.25 (m, 6H), 0.87 (t, J = 6.6 Hz, 3H) | null | [('d', ['8.3Hz'], '1H', 7.06, 7.06), ('s', [], '1H', 6.96, 6.96), ('d', ['8.3Hz'], '1H', 6.86, 6.86), ('s', [], '1H', 4.76, 4.76), ('s', [], '3H', 2.33, 2.33), ('m', [], '1H', 2.08, 2.02), ('m', [], '1H', 1.83, 1.75), ('s', [], '3H', 1.67, 1.67), ('m', [], '6H', 1.35, 1.25), ('t', ['6.6Hz'], '3H', 0.87, 0.87)] | 21 | 11 | 21 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(C)c2cc(C)ccc2OS(=O)(=O)N1 | 45 | 45 | [0.15244018 0.11152344 0.31371747 0.18125 ] | [0.14967859 0.21796876 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 147.9, 135.4, 129.9, 127.4, 126.8, 119.0, 63.1, 42.4, 31.8, 28.6, 23.1, 22.5, 21.1, 14.1 | null | [(147.9, None, None), (135.4, None, None), (129.9, None, None), (127.4, None, None), (126.8, None, None), (119.0, None, None), (63.1, None, None), (42.4, None, None), (31.8, None, None), (28.6, None, None), (23.1, None, None), (22.5, None, None), (21.1, None, None), (14.1, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(C)NS(=O)(=O)Oc2cc(OC)ccc21 | 46 | 46 | [0.15188787 0.13222657 0.31924067 0.19902345] | [0.14967859 0.23632814 0.62798729 0.25234376] | 1H NMR | 400 MHz | CDCl3 | 7.06 (d, J = 8.8 Hz, 1H), 6.76 (dd, J = 8.7, 2.5 Hz, 1H), 6.49 (d, J = 2.5 Hz, 1H), 4.72 (s, 1H), 3.78 (s, 3H), 2.07-1.97 (m, 1H), 1.82-1.73 (m, 1H), 1.65 (s, 3H), 1.33-1.26 (m, 6H), 0.86 (t, J = 6.5 Hz, 3H) | null | [('d', ['8.8Hz'], '1H', 7.06, 7.06), ('dd', ['8.7Hz', '2.5Hz'], '1H', 6.76, 6.76), ('d', ['2.5Hz'], '1H', 6.49, 6.49), ('s', [], '1H', 4.72, 4.72), ('s', [], '3H', 3.78, 3.78), ('m', [], '1H', 2.07, 1.97), ('m', [], '1H', 1.82, 1.73), ('s', [], '3H', 1.65, 1.65), ('m', [], '6H', 1.33, 1.26), ('t', ['6.5Hz'], '3H', 0.86... | 21 | 11 | 21 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(C)NS(=O)(=O)Oc2cc(OC)ccc21 | 46 | 46 | [0.15188787 0.13222657 0.31924067 0.19902345] | [0.14967859 0.23632814 0.62798729 0.25234376] | 13C NMR | 100 MHz | CDCl3 | 159.9, 150.6, 127.2, 119.5, 112.8, 103.8, 62.8, 55.7, 42.6, 31.8, 28.8, 23.2, 22.6, 14.1 | null | [(159.9, None, None), (150.6, None, None), (127.2, None, None), (119.5, None, None), (112.8, None, None), (103.8, None, None), (62.8, None, None), (55.7, None, None), (42.6, None, None), (31.8, None, None), (28.8, None, None), (23.2, None, None), (22.6, None, None), (14.1, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCCC1(C)c2cc(OC)ccc2OS(=O)(=O)N1 | 47 | 47 | [0.15216403 0.12617188 0.31675524 0.1890625 ] | [0.14926434 0.21796876 0.65173704 0.23281251] | 1H NMR | 400 MHz | CDCl3 | 6.93 (d, J = 9.0 Hz, 1H), 6.80 (dd, J = 9.0, 2.9 Hz, 1H), 6.68 (d, J = 2.9 Hz, 1H), 4.69 (s, 1H), 3.79 (s, 3H), 2.07-2.01 (m, 1H), 1.82-1.67 (m, 1H), 1.67 (s, 3H), 1.33-1.27 (m, 6H), 0.86 (t, J = 6.6 Hz, 3H) | null | [('d', ['9.0Hz'], '1H', 6.93, 6.93), ('dd', ['9.0Hz', '2.9Hz'], '1H', 6.8, 6.8), ('d', ['2.9Hz'], '1H', 6.68, 6.68), ('s', [], '1H', 4.69, 4.69), ('s', [], '3H', 3.79, 3.79), ('m', [], '1H', 2.07, 2.01), ('m', [], '1H', 1.82, 1.67), ('s', [], '3H', 1.67, 1.67), ('m', [], '6H', 1.33, 1.27), ('t', ['6.6Hz'], '3H', 0.86, ... | 21 | 11 | 21 |
10.1021_acscatal.3c01775 | CCCCCC1(C)c2cc(OC)ccc2OS(=O)(=O)N1 | 47 | 47 | [0.15216403 0.12617188 0.31675524 0.1890625 ] | [0.14926434 0.21796876 0.65173704 0.23281251] | 13C NMR | 100 MHz | CDCl3 | 157.0, 143.8, 128.8, 120.0, 114.0, 112.1, 63.2, 55.9, 42.4, 31.8, 28.7, 23.1, 22.5, 14.1 | null | [(157.0, None, None), (143.8, None, None), (128.8, None, None), (120.0, None, None), (114.0, None, None), (112.1, None, None), (63.2, None, None), (55.9, None, None), (42.4, None, None), (31.8, None, None), (28.7, None, None), (23.1, None, None), (22.5, None, None), (14.1, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(C)c2c(OC)cccc2OS(=O)(=O)N1 | 48 | 48 | [0.15105939 0.12617188 0.27533128 0.19121095] | [0.14967859 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.22 (t, J = 8.3 Hz, 1H), 6.74 (d, J = 8.3 Hz, 1H), 6.62 (d, J = 8.3 Hz, 1H), 4.74 (s, 1H), 3.85 (s, 3H), 2.42-2.32 (m, 1H), 1.85 (t, J = 12.6 Hz, 1H), 1.77 (s, 3H), 1.30-1.24 (m, 5H), 1.13 (dd, J = 10.9, 7.1 Hz, 1H), 0.85 (t, J = 6.5 Hz, 3H) | null | [('t', ['8.3Hz'], '1H', 7.22, 7.22), ('d', ['8.3Hz'], '1H', 6.74, 6.74), ('d', ['8.3Hz'], '1H', 6.62, 6.62), ('s', [], '1H', 4.74, 4.74), ('s', [], '3H', 3.85, 3.85), ('m', [], '1H', 2.42, 2.32), ('t', ['12.6Hz'], '1H', 1.85, 1.85), ('s', [], '3H', 1.77, 1.77), ('m', [], '5H', 1.3, 1.24), ('dd', ['10.9Hz', '7.1Hz'], '1... | 21 | 11 | 21 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(C)c2c(OC)cccc2OS(=O)(=O)N1 | 48 | 48 | [0.15105939 0.12617188 0.27533128 0.19121095] | [0.14967859 0.21757814 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 157.0, 151.2, 129.2, 115.8, 112.0, 108.5, 64.0, 55.9, 38.8, 31.8, 25.9, 23.4, 22.5, 14.1 | null | [(157.0, None, None), (151.2, None, None), (129.2, None, None), (115.8, None, None), (112.0, None, None), (108.5, None, None), (64.0, None, None), (55.9, None, None), (38.8, None, None), (31.8, None, None), (25.9, None, None), (23.4, None, None), (22.5, None, None), (14.1, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 58 | 58 | [0.15078323 0.11347657 0.28665381 0.19296875] | [0.1502309 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.45 (dd, J = 8.4, 1.1 Hz, 2H), 7.35 (t, J = 7.7 Hz, 2H), 7.27-7.23 (m, 1H), 4.04 (s, 1H), 2.04-1.97 (m, 2H), 1.82 (s, 3H), 1.39 (s, 9H), 1.26-1.19 (m, 5H), 1.12-1.06 (m, 1H), 0.87-0.79 (m, 3H) | null | [('dd', ['8.4Hz', '1.1Hz'], '2H', 7.45, 7.45), ('t', ['7.7Hz'], '2H', 7.35, 7.35), ('m', [], '1H', 7.27, 7.23), ('s', [], '1H', 4.04, 4.04), ('m', [], '2H', 2.04, 1.97), ('s', [], '3H', 1.82, 1.82), ('s', [], '9H', 1.39, 1.39), ('m', [], '5H', 1.26, 1.19), ('m', [], '1H', 1.12, 1.06), ('m', [], '3H', 0.87, 0.79)] | 29 | 11 | 29 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 58 | 58 | [0.15078323 0.11347657 0.28665381 0.19296875] | [0.1502309 0.21757814 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 145.9, 128.4, 127.1, 125.8, 63.2, 60.1, 43.9, 32.0, 25.8, 24.5, 24.0, 22.5, 14.1 | null | [(145.9, None, None), (128.4, None, None), (127.1, None, None), (125.8, None, None), (63.2, None, None), (60.1, None, None), (43.9, None, None), (32.0, None, None), (25.8, None, None), (24.5, None, None), (24.0, None, None), (22.5, None, None), (14.1, None, None)] | 17 | 13 | 13 |
10.1021_acscatal.3c01775 | CCCCCC(CCC)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 59 | 59 | [0.15078323 0.11357422 0.28637767 0.19287111] | [0.1502309 0.21796876 0.63792905 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.41 (dd, J = 8.4, 1.2 Hz, 2H), 7.34 (t, J = 7.7 Hz, 2H), 7.27-7.22 (m, 1H), 3.89 (s, 1H), 2.24-2.15 (m, 2H), 2.12-2.01 (m, 2H), 1.40 (s, 9H), 1.27-1.18 m, 8H), 0.89 (t, J = 7.3 Hz, 3H), 0.84 (t, J = 6.7 Hz, 3H) | null | [('dd', ['8.4Hz', '1.2Hz'], '2H', 7.41, 7.41), ('t', ['7.7Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 7.27, 7.22), ('s', [], '1H', 3.89, 3.89), ('m', [], '2H', 2.24, 2.15), ('m', [], '2H', 2.12, 2.01), ('s', [], '9H', 1.4, 1.4), ('t', ['7.3Hz'], '3H', 0.89, 0.89), ('t', ['6.7Hz'], '3H', 0.84, 0.84)] | 33 | 13 | 33 |
10.1021_acscatal.3c01775 | CCCCCC(CCC)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 59 | 59 | [0.15078323 0.11357422 0.28637767 0.19287111] | [0.1502309 0.21796876 0.63792905 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 144.1, 128.3, 127.2, 126.5, 66.8, 60.5, 41.0, 38.7, 32.2, 24.6, 23.6, 22.6, 17.4, 14.4, 14.1 | null | [(144.1, None, None), (128.3, None, None), (127.2, None, None), (126.5, None, None), (66.8, None, None), (60.5, None, None), (41.0, None, None), (38.7, None, None), (32.2, None, None), (24.6, None, None), (23.6, None, None), (22.6, None, None), (17.4, None, None), (14.4, None, None), (14.1, None, None)] | 19 | 15 | 15 |
10.1021_acscatal.3c01775 | CCCCCC(Cc1ccccc1)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 60 | 60 | [0.15105939 0.11240235 0.27477897 0.18623048] | [0.14802163 0.21835938 0.84946742 0.32421875] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.27 (m, 3H), 7.24 (dd, J = 8.0, 1.8 Hz, 2H), 7.10 (m, 3H), 6.69-6.65 (m, 2H), 4.05 (s, 1H), 3.81 (d, J = 12.7 Hz, 1H), 3.10 (d, J = 12.7 Hz, 1H), 2.39 (m, 1H), 1.99 (m, 1H), 1.67-1.60 (m, 1H), 1.50 (s, 9H), 1.31 (m, 5H), 0.87 (t, J = 7.2 Hz, 3H) | null | [('m', [], '3H', 7.33, 7.27), ('dd', ['8.0Hz', '1.8Hz'], '2H', 7.24, 7.24), ('m', [], '3H', 7.1, 7.1), ('m', [], '2H', 6.69, 6.65), ('s', [], '1H', 4.05, 4.05), ('d', ['12.7Hz'], '1H', 3.81, 3.81), ('d', ['12.7Hz'], '1H', 3.1, 3.1), ('m', [], '1H', 2.39, 2.39), ('m', [], '1H', 1.99, 1.99), ('m', [], '1H', 1.67, 1.6), (... | 33 | 14 | 33 |
10.1021_acscatal.3c01775 | CCCCCC(Cc1ccccc1)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 60 | 60 | [0.15105939 0.11240235 0.27477897 0.18623048] | [0.14802163 0.21835938 0.84946742 0.32421875] | 13C NMR | 101 MHz | CDCl3 | 143.2, 136.5, 131.0, 128.3, 127.7, 127.5, 127.1, 126.6, 67.8, 60.7, 47.8, 36.2, 32.2, 24.7, 23.8, 22.7, 14.2 | null | [(143.2, None, None), (136.5, None, None), (131.0, None, None), (128.3, None, None), (127.7, None, None), (127.5, None, None), (127.1, None, None), (126.6, None, None), (67.8, None, None), (60.7, None, None), (47.8, None, None), (36.2, None, None), (32.2, None, None), (24.7, None, None), (23.8, None, None), (22.7, None... | 23 | 17 | 17 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(NS(C(C)(C)C)(=O)=O)CCc2ccccc21 | 61 | 61 | [0.15078323 0.11269532 0.2745028 0.18613282] | [0.1502309 0.21796876 0.6511847 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.34 (dd, J = 5.8, 2.0 Hz, 1H), 7.27-7.18 (m, 3H), 3.95 (s, 1H), 3.04 (m, 1H), 2.90-2.80 (m, 1H), 2.50 (m, 1H), 2.31 (m, 2H), 1.97-1.88 (m, 1H), 1.37-1.24 (m, 14H), 1.21-1.13 (m, 1H), 0.85 (t, J = 6.6 Hz, 3H) | null | [('dd', ['5.8Hz', '2.0Hz'], '1H', 7.34, 7.34), ('m', [], '3H', 7.27, 7.18), ('s', [], '1H', 3.95, 3.95), ('m', [], '1H', 3.04, 3.04), ('m', [], '1H', 2.9, 2.8), ('m', [], '1H', 2.5, 2.5), ('m', [], '2H', 2.31, 2.31), ('m', [], '1H', 1.97, 1.88), ('m', [], '14H', 1.37, 1.24), ('m', [], '1H', 1.21, 1.13), ('t', ['6.6Hz']... | 29 | 13 | 29 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(NS(C(C)(C)C)(=O)=O)CCc2ccccc21 | 61 | 61 | [0.15078323 0.11269532 0.2745028 0.18613282] | [0.1502309 0.21796876 0.6511847 0.23320314] | 13C NMR | 101 MHz | CDCl3 | 145.6, 143.7, 128.4, 126.5, 125.0, 124.2, 71.5, 60.0, 40.1, 39.0, 32.2, 30.3, 24.4, 24.3, 22.7, 14.1 | null | [(145.6, None, None), (143.7, None, None), (128.4, None, None), (126.5, None, None), (125.0, None, None), (124.2, None, None), (71.5, None, None), (60.0, None, None), (40.1, None, None), (39.0, None, None), (32.2, None, None), (30.3, None, None), (24.4, None, None), (24.3, None, None), (22.7, None, None), (14.1, None, ... | 18 | 16 | 16 |
10.1021_acscatal.3c01775 | CCCCC[C@](c1ccc(C)cc1)(C)NS(C(C)(C)C)(=O)=O | 62 | 62 | [0.15133554 0.11367188 0.31841219 0.19765626] | [0.14967859 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.33 (d, J = 8.2 Hz, 2H), 7.15 (d, J = 8.2 Hz, 2H), 3.99 (s, 1H), 2.33 (s, 3H), 2.04-1.93 (m, 2H), 1.80 (s, 3H), 1.39 (s, 9H), 1.25-1.21 (m, 5H), 1.15-1.02 (m, 1H), 0.83 (t, J = 6.7 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.33, 7.33), ('d', ['8.2Hz'], '2H', 7.15, 7.15), ('s', [], '1H', 3.99, 3.99), ('s', [], '3H', 2.33, 2.33), ('m', [], '2H', 2.04, 1.93), ('s', [], '3H', 1.8, 1.8), ('s', [], '9H', 1.39, 1.39), ('m', [], '5H', 1.25, 1.21), ('m', [], '1H', 1.15, 1.02), ('t', ['6.7Hz'], '3H', 0.83, 0.83)] | 31 | 11 | 31 |
10.1021_acscatal.3c01775 | CCCCC[C@](c1ccc(C)cc1)(C)NS(C(C)(C)C)(=O)=O | 62 | 62 | [0.15133554 0.11367188 0.31841219 0.19765626] | [0.14967859 0.21757814 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 143.0, 136.7, 129.1, 125.6, 63.1, 60.1, 43.8, 32.1, 25.8, 24.5, 24.1, 22.6, 21.0, 14.1 | null | [(143.0, None, None), (136.7, None, None), (129.1, None, None), (125.6, None, None), (63.1, None, None), (60.1, None, None), (43.8, None, None), (32.1, None, None), (25.8, None, None), (24.5, None, None), (24.1, None, None), (22.6, None, None), (21.0, None, None), (14.1, None, None)] | 18 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCC[C@](c1ccc(OC)cc1)(C)NS(C(C)(C)C)(=O)=O | 63 | 63 | [0.15216403 0.11279298 0.33691491 0.19736328] | [0.14967859 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.36 (d, J = 8.9 Hz, 2H), 6.87 (d, J = 8.9 Hz, 2H), 3.94 (s, 1H), 3.80 (s, 3H), 2.05-1.92 (m, 2H), 1.80 (s, 3H), 1.38 (s, 9H), 1.27-1.18 (m, 5H), 1.12-1.02 (m, 1H), 0.86-0.79 (m, 3H) | null | [('d', ['8.9Hz'], '2H', 7.36, 7.36), ('d', ['8.9Hz'], '2H', 6.87, 6.87), ('s', [], '1H', 3.94, 3.94), ('s', [], '3H', 3.8, 3.8), ('m', [], '2H', 2.05, 1.92), ('s', [], '3H', 1.8, 1.8), ('s', [], '9H', 1.38, 1.38), ('m', [], '5H', 1.27, 1.18), ('m', [], '1H', 1.12, 1.02), ('m', [], '3H', 0.86, 0.79)] | 31 | 11 | 31 |
10.1021_acscatal.3c01775 | CCCCC[C@](c1ccc(OC)cc1)(C)NS(C(C)(C)C)(=O)=O | 63 | 63 | [0.15216403 0.11279298 0.33691491 0.19736328] | [0.14967859 0.21757814 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 158.6, 137.9, 127.0, 113.7, 62.9, 60.1, 55.3, 43.9, 32.1, 25.9, 24.6, 24.1, 22.6, 14.1 | null | [(158.6, None, None), (137.9, None, None), (127.0, None, None), (113.7, None, None), (62.9, None, None), (60.1, None, None), (55.3, None, None), (43.9, None, None), (32.1, None, None), (25.9, None, None), (24.6, None, None), (24.1, None, None), (22.6, None, None), (14.1, None, None)] | 18 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc(F)cc1 | 64 | 64 | [0.15188787 0.11132813 0.31206053 0.19609376] | [0.15009283 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.39 (m, 2H), 7.05-6.98 (m, 2H), 4.04 (s, 1H), 1.98-1.88 (m, 2H), 1.81 (s, 3H), 1.37 (s, 9H), 1.27-1.19 (m, 5H), 1.10-1.00 (m, 1H), 0.82 (t, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 7.45, 7.39), ('m', [], '2H', 7.05, 6.98), ('s', [], '1H', 4.04, 4.04), ('m', [], '2H', 1.98, 1.88), ('s', [], '3H', 1.81, 1.81), ('s', [], '9H', 1.37, 1.37), ('m', [], '5H', 1.27, 1.19), ('m', [], '1H', 1.1, 1.0), ('t', ['6.8Hz'], '3H', 0.82, 0.82)] | 28 | 10 | 28 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc(F)cc1 | 64 | 64 | [0.15188787 0.11132813 0.31206053 0.19609376] | [0.15009283 0.21757814 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 161.8 (d, J = 244.2 Hz), 141.6 (d, J = 3.1 Hz), 127.6 (d, J = 7.9 Hz), 115.1 (d, J = 21.0 Hz), 62.6, 60.1, 44.4, 32.0, 25.7, 24.5, 23.9, 22.5, 14.0 | null | [(161.8, 'd', 244.2), (141.6, 'd', 3.1), (127.6, 'd', 7.9), (115.1, 'd', 21.0), (62.6, None, None), (60.1, None, None), (44.4, None, None), (32.0, None, None), (25.7, None, None), (24.5, None, None), (23.9, None, None), (22.5, None, None), (14.0, None, None)] | 17 | 13 | 13 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc(F)cc1 | 64 | 64 | [0.15188787 0.11132813 0.31206053 0.19609376] | [0.15009283 0.21757814 0.65173704 0.23320314] | 19F NMR | 377 MHz | CDCl3 | -116.08 | null | [(-116.08, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc(Cl)cc1 | 65 | 65 | [0.15133554 0.11132813 0.32144995 0.19726564] | [0.14967859 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J = 8.5 Hz, 2H), 7.30 (d, J = 8.5 Hz, 2H), 4.04 (s, 1H), 1.93-1.87 (m, 2H), 1.80 (s, 3H), 1.38 (s, 9H), 1.21 (s, 5H), 1.08-1.00 (m, 1H), 0.83 (t, J = 6.3 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.39, 7.39), ('d', ['8.5Hz'], '2H', 7.3, 7.3), ('s', [], '1H', 4.04, 4.04), ('m', [], '2H', 1.93, 1.87), ('s', [], '3H', 1.8, 1.8), ('s', [], '9H', 1.38, 1.38), ('s', [], '5H', 1.21, 1.21), ('m', [], '1H', 1.08, 1.0), ('t', ['6.3Hz'], '3H', 0.83, 0.83)] | 28 | 10 | 28 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc(Cl)cc1 | 65 | 65 | [0.15133554 0.11132813 0.32144995 0.19726564] | [0.14967859 0.21757814 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 144.5, 132.9, 128.5, 127.4, 62.6, 60.2, 44.4, 32.0, 25.5, 24.5, 23.9, 22.5, 14.0 | null | [(144.5, None, None), (132.9, None, None), (128.5, None, None), (127.4, None, None), (62.6, None, None), (60.2, None, None), (44.4, None, None), (32.0, None, None), (25.5, None, None), (24.5, None, None), (23.9, None, None), (22.5, None, None), (14.0, None, None)] | 17 | 13 | 13 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc(Br)cc1 | 66 | 66 | [0.1516117 0.11132813 0.32144995 0.1966797 ] | [0.14967859 0.21796876 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.43 (m, 2H), 7.36-7.29 (m, 2H), 4.04 (s, 1H), 2.02-1.86 (m, 2H), 1.79 (s, 3H), 1.38 (s, 9H), 1.26-1.16 (m, 5H), 1.11-1.00 (m, 1H), 0.83 (t, J = 6.7 Hz, 3H) | null | [('m', [], '2H', 7.49, 7.43), ('m', [], '2H', 7.36, 7.29), ('s', [], '1H', 4.04, 4.04), ('m', [], '2H', 2.02, 1.86), ('s', [], '3H', 1.79, 1.79), ('s', [], '9H', 1.38, 1.38), ('m', [], '5H', 1.26, 1.16), ('m', [], '1H', 1.11, 1.0), ('t', ['6.7Hz'], '3H', 0.83, 0.83)] | 28 | 10 | 28 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc(Br)cc1 | 66 | 66 | [0.1516117 0.11132813 0.32144995 0.1966797 ] | [0.14967859 0.21796876 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 145.1, 131.4, 127.8, 121.1, 62.6, 60.2, 44.4, 32.0, 25.4, 24.5, 23.8, 22.5, 14.1 | null | [(145.1, None, None), (131.4, None, None), (127.8, None, None), (121.1, None, None), (62.6, None, None), (60.2, None, None), (44.4, None, None), (32.0, None, None), (25.4, None, None), (24.5, None, None), (23.8, None, None), (22.5, None, None), (14.1, None, None)] | 17 | 13 | 13 |
10.1021_acscatal.3c01775 | CCCCCC(C)(c1ccc(OC(F)(F)F)cc1)NS(=O)(=O)C(C)(C)C | 67 | 67 | [0.15188787 0.12949219 0.34133345 0.21757814] | [0.14926434 0.23632814 0.65173704 0.25234376] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 8.8 Hz, 2H), 7.18 (d, J = 8.3 Hz, 2H), 4.06 (s, 1H), 1.96-1.87 (m, 2H), 1.82 (s, 3H), 1.38 (s, 9H), 1.28-1.19 (m, 5H), 1.12-1.03 (m, 1H), 0.83 (t, J = 6.4 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 7.48, 7.48), ('d', ['8.3Hz'], '2H', 7.18, 7.18), ('s', [], '1H', 4.06, 4.06), ('m', [], '2H', 1.96, 1.87), ('s', [], '3H', 1.82, 1.82), ('s', [], '9H', 1.38, 1.38), ('m', [], '5H', 1.28, 1.19), ('m', [], '1H', 1.12, 1.03), ('t', ['6.4Hz'], '3H', 0.83, 0.83)] | 28 | 10 | 28 |
10.1021_acscatal.3c01775 | CCCCCC(C)(c1ccc(OC(F)(F)F)cc1)NS(=O)(=O)C(C)(C)C | 67 | 67 | [0.15188787 0.12949219 0.34133345 0.21757814] | [0.14926434 0.23632814 0.65173704 0.25234376] | 13C NMR | 100 MHz | CDCl3 | 148.2, 144.7, 127.5, 120.6 (q, J = 255.6 Hz), 120.6, 62.6, 60.2, 44.5, 32.0, 25.7, 24.5, 23.9, 22.5, 14.0 | null | [(148.2, None, None), (144.7, None, None), (127.5, None, None), (120.6, 'q', 255.6), (120.6, None, None), (62.6, None, None), (60.2, None, None), (44.5, None, None), (32.0, None, None), (25.7, None, None), (24.5, None, None), (23.9, None, None), (22.5, None, None), (14.0, None, None)] | 18 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCCC(C)(c1ccc(OC(F)(F)F)cc1)NS(=O)(=O)C(C)(C)C | 67 | 67 | [0.15188787 0.12949219 0.34133345 0.21757814] | [0.14926434 0.23632814 0.65173704 0.25234376] | 19F NMR | 377 MHz | CDCl3 | -57.81 | null | [(-57.81, None, None)] | 3 | 1 | 1 |
10.1021_acscatal.3c01775 | CCCCCC(C)(c1ccc(C(C)C)cc1)NS(C(C)(C)C)(=O)=O | 68 | 68 | [0.15105939 0.1109375 0.31647907 0.19179689] | [0.14967859 0.21796876 0.79147388 0.23281251] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.34 (m, 2H), 7.20 (d, J = 8.3 Hz, 2H), 3.99 (s, 1H), 2.90 (m, 1H), 2.02 (m, 2H), 1.80 (s, 3H), 1.40 (s, 9H), 1.25 (d, J = 6.9 Hz, 11H), 1.12 (m, 1H), 0.86-0.81 (m, 3H) | null | [('m', [], '2H', 7.38, 7.34), ('d', ['8.3Hz'], '2H', 7.2, 7.2), ('s', [], '1H', 3.99, 3.99), ('m', [], '1H', 2.9, 2.9), ('m', [], '2H', 2.02, 2.02), ('s', [], '3H', 1.8, 1.8), ('s', [], '9H', 1.4, 1.4), ('d', ['6.9Hz'], '11H', 1.25, 1.25), ('m', [], '1H', 1.12, 1.12), ('m', [], '3H', 0.86, 0.81)] | 35 | 12 | 35 |
10.1021_acscatal.3c01775 | CCCCCC(C)(c1ccc(C(C)C)cc1)NS(C(C)(C)C)(=O)=O | 68 | 68 | [0.15105939 0.1109375 0.31647907 0.19179689] | [0.14967859 0.21796876 0.79147388 0.23281251] | 13C NMR | 101 MHz | CDCl3 | 147.6, 143.4, 126.5, 125.6, 63.2, 60.1, 43.5, 33.7, 32.1, 26.1, 24.6, 24.1, 24.0, 24.0, 22.6, 14.1 | null | [(147.6, None, None), (143.4, None, None), (126.5, None, None), (125.6, None, None), (63.2, None, None), (60.1, None, None), (43.5, None, None), (33.7, None, None), (32.1, None, None), (26.1, None, None), (24.6, None, None), (24.1, None, None), (24.0, None, None), (24.0, None, None), (22.6, None, None), (14.1, None, No... | 20 | 15 | 16 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1cccc(F)c1 | 72 | 72 | [0.15078323 0.11054688 0.29687175 0.18632814] | [0.15009283 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.31 (q, J = 7.8 Hz, 1H), 7.25 (t, J = 6.1 Hz, 1H), 7.15 (d, J = 10.8 Hz, 1H), 6.94 (t, J = 7.5 Hz, 1H), 4.05 (s, 1H), 1.97-1.87 (m, 2H), 1.81 (s, 3H), 1.39 (s, 9H), 1.27-1.18 (m, 5H), 1.12-1.03 (m, 1H), 0.83 (t, J = 6.3 Hz, 3H) | null | [('q', ['7.8Hz'], '1H', 7.31, 7.31), ('t', ['6.1Hz'], '1H', 7.25, 7.25), ('d', ['10.8Hz'], '1H', 7.15, 7.15), ('t', ['7.5Hz'], '1H', 6.94, 6.94), ('s', [], '1H', 4.05, 4.05), ('m', [], '2H', 1.97, 1.87), ('s', [], '3H', 1.81, 1.81), ('s', [], '9H', 1.39, 1.39), ('m', [], '5H', 1.27, 1.18), ('m', [], '1H', 1.12, 1.03), ... | 28 | 12 | 28 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1cccc(F)c1 | 72 | 72 | [0.15078323 0.11054688 0.29687175 0.18632814] | [0.15009283 0.21757814 0.65173704 0.23320314] | 13C NMR | 101 MHz | CDCl3 | 162.9 (d, J = 243.6 Hz), 148.8 (d, J = 6.5 Hz), 129.9 (d, J = 8.1 Hz), 121.5 (d, J = 2.5 Hz), 114.0 (d, J = 20.9 Hz), 113.2 (d, J = 22.6 Hz), 62.8, 60.2, 44.3, 32.0, 25.6, 24.5, 23.9, 22.5, 14.0 | null | [(162.9, 'd', 243.6), (148.8, 'd', 6.5), (129.9, 'd', 8.1), (121.5, 'd', 2.5), (114.0, 'd', 20.9), (113.2, 'd', 22.6), (62.8, None, None), (60.2, None, None), (44.3, None, None), (32.0, None, None), (25.6, None, None), (24.5, None, None), (23.9, None, None), (22.5, None, None), (14.0, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1cccc(F)c1 | 72 | 72 | [0.15078323 0.11054688 0.29687175 0.18632814] | [0.15009283 0.21757814 0.65173704 0.23320314] | 19F NMR | 377 MHz | CDCl3 | -112.74 | null | [(-112.74, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1cccc(Br)c1 | 74 | 74 | [0.15133554 0.11347657 0.30929893 0.18945314] | [0.15036899 0.21796876 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.35 (m, 3H), 7.22 (t, J = 7.9 Hz, 1H), 4.05 (s, 1H), 1.89 (m, 1H), 1.80 (s, 3H), 1.39 (s, 9H), 1.27-1.17 (m, 6H), 1.12-1.03 (m, 1H), 0.85-0.82 (t, J = 6.4 Hz, 3H), 13 | null | [('m', [], '3H', 7.61, 7.35), ('t', ['7.9Hz'], '1H', 7.22, 7.22), ('s', [], '1H', 4.05, 4.05), ('m', [], '1H', 1.89, 1.89), ('s', [], '3H', 1.8, 1.8), ('s', [], '9H', 1.39, 1.39), ('m', [], '6H', 1.27, 1.17), ('m', [], '1H', 1.12, 1.03), ('t', ['6.4Hz'], '3H', 0.85, 0.82)] | 28 | 12 | 28 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1cccc(C(F)(F)F)c1 | 75 | 75 | [0.1516117 0.13125001 0.32945857 0.2107422 ] | [0.14912627 0.23632814 0.6511847 0.25234376] | 1H NMR | 400 MHz | CDCl3 | 7.71-7.65 (m, 2H), 7.49 (dt, J = 15.4, 7.7 Hz, 2H), 4.06 (s, 1H), 1.94-1.88 (m, 2H), 1.86 (s, 3H), 1.38 (s, 9H), 1.27-1.18 (m, 5H), 1.10-1.04 (m, 1H), 0.86-0.80 (m, 3H) | null | [('m', [], '2H', 7.71, 7.65), ('dt', ['15.4Hz', '7.7Hz'], '2H', 7.49, 7.49), ('s', [], '1H', 4.06, 4.06), ('m', [], '2H', 1.94, 1.88), ('s', [], '3H', 1.86, 1.86), ('s', [], '9H', 1.38, 1.38), ('m', [], '5H', 1.27, 1.18), ('m', [], '1H', 1.1, 1.04), ('m', [], '3H', 0.86, 0.8)] | 28 | 12 | 28 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1cccc(C(F)(F)F)c1 | 75 | 75 | [0.1516117 0.13125001 0.32945857 0.2107422 ] | [0.14912627 0.23632814 0.6511847 0.25234376] | 13C NMR | 100 MHz | CDCl3 | 147.1, 130.6 (q, J = 31.8 Hz), 129.4, 128.8, 124.3 (q, J = 270.7 Hz), 123.9 (q, J = 3.6 Hz), 122.8 (q, J = 3.8 Hz), 62.6, 60.3, 44.7, 31.9, 25.4, 24.5, 23.7, 22.5, 14.0 | null | [(147.1, None, None), (130.6, 'q', 31.8), (129.4, None, None), (128.8, None, None), (124.3, 'q', 270.7), (123.9, 'q', 3.6), (122.8, 'q', 3.8), (62.6, None, None), (60.3, None, None), (44.7, None, None), (31.9, None, None), (25.4, None, None), (24.5, None, None), (23.7, None, None), (22.5, None, None), (14.0, None, None... | 18 | 16 | 16 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1cccc(C(F)(F)F)c1 | 75 | 75 | [0.1516117 0.13125001 0.32945857 0.2107422 ] | [0.14912627 0.23632814 0.6511847 0.25234376] | 19F NMR | 377 MHz | CDCl3 | -62.54 | null | [(-62.54, None, None)] | 3 | 1 | 1 |
10.1021_acscatal.3c01775 | [C-]#[N+]c1cccc(C(C)(CCCCC)NS(C(C)(C)C)(=O)=O)c1 | 76 | 76 | [0.15216403 0.10957032 0.32918243 0.1873047 ] | [0.1502309 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.74 (m, 2H), 7.54 (m, 1H), 7.45 (m, 1H), 4.17 (s, 1H), 1.84 (d, J = 7.4 Hz, 5H), 1.37 (s, 9H), 1.26-1.18 (m, 5H), 1.05-0.96 (m, 1H), 0.85-0.79 (m, 3H) | null | [('m', [], '2H', 7.74, 7.74), ('m', [], '1H', 7.54, 7.54), ('m', [], '1H', 7.45, 7.45), ('s', [], '1H', 4.17, 4.17), ('d', ['7.4Hz'], '5H', 1.84, 1.84), ('s', [], '9H', 1.37, 1.37), ('m', [], '5H', 1.26, 1.18), ('m', [], '1H', 1.05, 0.96), ('m', [], '3H', 0.85, 0.79)] | 28 | 12 | 28 |
10.1021_acscatal.3c01775 | [C-]#[N+]c1cccc(C(C)(CCCCC)NS(C(C)(C)C)(=O)=O)c1 | 76 | 76 | [0.15216403 0.10957032 0.32918243 0.1873047 ] | [0.1502309 0.21757814 0.65173704 0.23320314] | 13C NMR | 101 MHz | CDCl3 | 147.6, 130.7, 130.6, 129.8, 129.2, 119.1, 112.4, 62.2, 60.2, 44.8, 31.8, 25.1, 24.4, 23.7, 22.5, 14.0 | null | [(147.6, None, None), (130.7, None, None), (130.6, None, None), (129.8, None, None), (129.2, None, None), (119.1, None, None), (112.4, None, None), (62.2, None, None), (60.2, None, None), (44.8, None, None), (31.8, None, None), (25.1, None, None), (24.4, None, None), (23.7, None, None), (22.5, None, None), (14.0, None,... | 18 | 16 | 16 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1Cl | 78 | 78 | [0.15078323 0.11328126 0.27477897 0.18515625] | [0.1502309 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.47 (dd, J = 7.7, 2.0 Hz, 1H), 7.38 (dd, J = 7.4, 2.0 Hz, 1H), 7.26-7.17 (m, 2H), 4.87 (s, 1H), 2.45-2.33 (m, 1H), 2.04-1.96 (m, 1H), 1.93 (s, 3H), 1.36 (s, 9H), 1.24 (dd, J = 9.6, 5.1 Hz, 5H), 0.91 (dtd, J = 10.4, 6.3, 2.3 Hz, 1H), 0.85-0.80 (m, 3H) | null | [('dd', ['7.7Hz', '2.0Hz'], '1H', 7.47, 7.47), ('dd', ['7.4Hz', '2.0Hz'], '1H', 7.38, 7.38), ('m', [], '2H', 7.26, 7.17), ('s', [], '1H', 4.87, 4.87), ('m', [], '1H', 2.45, 2.33), ('m', [], '1H', 2.04, 1.96), ('s', [], '3H', 1.93, 1.93), ('s', [], '9H', 1.36, 1.36), ('dd', ['9.6Hz', '5.1Hz'], '5H', 1.24, 1.24), ('dtd',... | 28 | 12 | 28 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1Cl | 78 | 78 | [0.15078323 0.11328126 0.27477897 0.18515625] | [0.1502309 0.21757814 0.65173704 0.23320314] | 13C NMR | 101 MHz | CDCl3 | 141.2, 132.5, 132.1, 129.2, 128.8, 126.9, 62.6, 60.1, 41.0, 32.0, 25.3, 24.4, 24.0, 22.5, 14.1 | null | [(141.2, None, None), (132.5, None, None), (132.1, None, None), (129.2, None, None), (128.8, None, None), (126.9, None, None), (62.6, None, None), (60.1, None, None), (41.0, None, None), (32.0, None, None), (25.3, None, None), (24.4, None, None), (24.0, None, None), (22.5, None, None), (14.1, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.3c01775 | CCCCC[C@](c1ccc(C)c(C)c1)(C)NS(C(C)(C)C)(=O)=O | 79 | 79 | [0.15105939 0.11269532 0.31233668 0.18984376] | [0.1502309 0.21757814 0.63682437 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.15 (m, 2H), 7.10 (d, J = 7.9 Hz, 1H), 3.98 (s, 1H), 2.28 (s, 3H), 2.24 (s, 3H), 2.03-1.93 (m, 2H), 1.79 (s, 3H), 1.40 (s, 9H), 1.23 (m, 5H), 1.15-1.08 (m, 1H), 0.86-0.82 (m, 3H) | null | [('m', [], '2H', 7.2, 7.15), ('d', ['7.9Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 3.98, 3.98), ('s', [], '3H', 2.28, 2.28), ('s', [], '3H', 2.24, 2.24), ('m', [], '2H', 2.03, 1.93), ('s', [], '3H', 1.79, 1.79), ('s', [], '9H', 1.4, 1.4), ('m', [], '5H', 1.23, 1.23), ('m', [], '1H', 1.15, 1.08), ('m', [], '3H', 0.86, 0.82)... | 33 | 13 | 33 |
10.1021_acscatal.3c01775 | CCCCC[C@](c1ccc(C)c(C)c1)(C)NS(C(C)(C)C)(=O)=O | 79 | 79 | [0.15105939 0.11269532 0.31233668 0.18984376] | [0.1502309 0.21757814 0.63682437 0.23320314] | 13C NMR | 101 MHz | CDCl3 | 143.5, 136.4, 135.3, 129.7, 127.0, 123.1, 63.1, 60.1, 43.8, 32.1, 25.8, 24.6, 24.1, 22.6, 20.3, 19.4, 14.1 | null | [(143.5, None, None), (136.4, None, None), (135.3, None, None), (129.7, None, None), (127.0, None, None), (123.1, None, None), (63.1, None, None), (60.1, None, None), (43.8, None, None), (32.1, None, None), (25.8, None, None), (24.6, None, None), (24.1, None, None), (22.6, None, None), (20.3, None, None), (19.4, None, ... | 19 | 17 | 17 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc2c(c1)OCO2 | 81 | 81 | [0.15078323 0.12734376 0.30018566 0.19375001] | [0.15078323 0.21796876 0.64179528 0.23281251] | 1H NMR | 400 MHz | CDCl3 | 6.94 (d, J = 2.0 Hz, 1H), 6.91 (dd, J = 8.2, 2.0 Hz, 1H), 6.76 (d, J = 8.2 Hz, 1H), 5.95 (s, 2H), 3.94 (s, 1H), 1.98-1.88 (m, 2H), 1.79 (s, 3H), 1.39 (s, 9H), 1.27-1.19 (m, 5H), 1.10-1.03 (m, 1H), 0.86-0.80 (m, 3H) | null | [('d', ['2.0Hz'], '1H', 6.94, 6.94), ('dd', ['8.2Hz', '2.0Hz'], '1H', 6.91, 6.91), ('d', ['8.2Hz'], '1H', 6.76, 6.76), ('s', [], '2H', 5.95, 5.95), ('s', [], '1H', 3.94, 3.94), ('m', [], '2H', 1.98, 1.88), ('s', [], '3H', 1.79, 1.79), ('s', [], '9H', 1.39, 1.39), ('m', [], '5H', 1.27, 1.19), ('m', [], '1H', 1.1, 1.03),... | 29 | 12 | 29 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc2c(c1)OCO2 | 81 | 81 | [0.15078323 0.12734376 0.30018566 0.19375001] | [0.15078323 0.21796876 0.64179528 0.23281251] | 13C NMR | 101 MHz | CDCl3 | 147.9, 146.5, 140.0, 119.1, 107.9, 106.7, 101.2, 63.1, 60.1, 44.1, 32.1, 25.9, 24.5, 24.0, 22.6, 14.1 | null | [(147.9, None, None), (146.5, None, None), (140.0, None, None), (119.1, None, None), (107.9, None, None), (106.7, None, None), (101.2, None, None), (63.1, None, None), (60.1, None, None), (44.1, None, None), (32.1, None, None), (25.9, None, None), (24.5, None, None), (24.0, None, None), (22.6, None, None), (14.1, None,... | 18 | 16 | 16 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc2ccccc2c1 | 82 | 82 | [0.1502309 0.10761719 0.30929893 0.17558595] | [0.1474693 0.19980469 0.79699707 0.21464845] | 1H NMR | 400 MHz | CDCl3 | 7.89-7.80 (m, 4H), 7.61 (m, 1H), 7.52-7.44 (m, 2H), 4.14 (s, 1H), 2.15-2.03 (m, 2H), 1.95 (s, 3H), 1.42 (s, 9H), 1.28-1.21 (m, 5H), 1.14-1.04 (m, 1H), 0.86-0.78 (m, 3H) | null | [('m', [], '4H', 7.89, 7.8), ('m', [], '1H', 7.61, 7.61), ('m', [], '2H', 7.52, 7.44), ('s', [], '1H', 4.14, 4.14), ('m', [], '2H', 2.15, 2.03), ('s', [], '3H', 1.95, 1.95), ('s', [], '9H', 1.42, 1.42), ('m', [], '5H', 1.28, 1.21), ('m', [], '1H', 1.14, 1.04), ('m', [], '3H', 0.86, 0.78)] | 31 | 15 | 31 |
10.1021_acscatal.3c01775 | CCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccc2ccccc2c1 | 82 | 82 | [0.1502309 0.10761719 0.30929893 0.17558595] | [0.1474693 0.19980469 0.79699707 0.21464845] | 13C NMR | 101 MHz | CDCl3 | 143.1, 133.2, 132.5, 128.5, 128.3, 127.5, 126.3, 126.1, 124.6, 124.2, 63.3, 60.2, 43.9, 32.1, 25.7, 24.6, 24.1, 22.5, 14.1 | null | [(143.1, None, None), (133.2, None, None), (132.5, None, None), (128.5, None, None), (128.3, None, None), (127.5, None, None), (126.3, None, None), (126.1, None, None), (124.6, None, None), (124.2, None, None), (63.3, None, None), (60.2, None, None), (43.9, None, None), (32.1, None, None), (25.7, None, None), (24.6, No... | 21 | 19 | 19 |
10.1021_acscatal.3c01775 | CCCCCC(C)(c1cscc1)NS(C(C)(C)C)(=O)=O | 83 | 83 | [0.15078323 0.11113281 0.2833399 0.19316407] | [0.14967859 0.21757814 0.6511847 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.28 (dd, J = 5.1, 3.0 Hz, 1H), 7.17 (dd, J = 3.0, 1.4 Hz, 1H), 7.10 (dd, J = 5.1, 1.4 Hz, 1H), 3.99 (s, 1H), 1.98 (q, J = 5.3 Hz, 2H), 1.79 (s, 3H), 1.36 (s, 9H), 1.28-1.13 (m, 6H), 0.87-0.81 (m, 3H) | null | [('dd', ['5.1Hz', '3.0Hz'], '1H', 7.28, 7.28), ('dd', ['3.0Hz', '1.4Hz'], '1H', 7.17, 7.17), ('dd', ['5.1Hz', '1.4Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 3.99, 3.99), ('q', ['5.3Hz'], '2H', 1.98, 1.98), ('s', [], '3H', 1.79, 1.79), ('s', [], '9H', 1.36, 1.36), ('m', [], '6H', 1.28, 1.13), ('m', [], '3H', 0.87, 0.81)] | 27 | 11 | 27 |
10.1021_acscatal.3c01775 | CCCCCC(C)(c1cscc1)NS(C(C)(C)C)(=O)=O | 83 | 83 | [0.15078323 0.11113281 0.2833399 0.19316407] | [0.14967859 0.21757814 0.6511847 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 147.8, 126.1, 126.0, 120.9, 61.4, 60.1, 43.7, 32.0, 26.2, 24.5, 24.1, 22.6, 14.1 | null | [(147.8, None, None), (126.1, None, None), (126.0, None, None), (120.9, None, None), (61.4, None, None), (60.1, None, None), (43.7, None, None), (32.0, None, None), (26.2, None, None), (24.5, None, None), (24.1, None, None), (22.6, None, None), (14.1, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.3c01775 | CCCCCC(C)(c1occc1)NS(C(C)(C)C)(=O)=O | 84 | 84 | [0.15105939 0.11386719 0.2833399 0.18945314] | [0.1502309 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.34 (dd, J = 1.7, 0.7 Hz, 1H), 6.30 (dd, J = 3.3, 1.8 Hz, 1H), 6.23 (dd, J = 3.3, 0.7 Hz, 1H), 4.06 (s, 1H), 2.00-1.91 (m, 2H), 1.73 (s, 3H), 1.30 (s, 9H), 1.28-1.20 (m, 5H), 1.13-1.04 (m, 1H), 0.84 (t, J = 6.9 Hz, 3H) | null | [('dd', ['1.7Hz', '0.7Hz'], '1H', 7.34, 7.34), ('dd', ['3.3Hz', '1.8Hz'], '1H', 6.3, 6.3), ('dd', ['3.3Hz', '0.7Hz'], '1H', 6.23, 6.23), ('s', [], '1H', 4.06, 4.06), ('m', [], '2H', 2.0, 1.91), ('s', [], '3H', 1.73, 1.73), ('s', [], '9H', 1.3, 1.3), ('m', [], '5H', 1.28, 1.2), ('m', [], '1H', 1.13, 1.04), ('t', ['6.9Hz... | 27 | 11 | 27 |
10.1021_acscatal.3c01775 | CCCCCC(C)(c1occc1)NS(C(C)(C)C)(=O)=O | 84 | 84 | [0.15105939 0.11386719 0.2833399 0.18945314] | [0.1502309 0.21757814 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 157.2, 141.5, 110.4, 106.6, 60.2, 59.4, 42.2, 31.9, 24.3, 23.9, 23.7, 22.6, 14.1 | null | [(157.2, None, None), (141.5, None, None), (110.4, None, None), (106.6, None, None), (60.2, None, None), (59.4, None, None), (42.2, None, None), (31.9, None, None), (24.3, None, None), (23.9, None, None), (23.7, None, None), (22.6, None, None), (14.1, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.3c01775 | CCCCCCC[C@@]1(C)c2c(cccc2)S(=O)(=O)N1 | 87 | 87 | [0.15105939 0.10800782 0.28416839 0.17558595] | [0.14967859 0.19980469 0.65615555 0.21464845] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 7.7 Hz, 1H), 7.61 (t, J = 7.5 Hz, 1H), 7.50 (t, J = 7.5 Hz, 1H), 7.33 (d, J = 7.8 Hz, 1H), 4.72 (s, 1H), 1.87-1.83 (m, 2H), 1.60 (s, 3H), 1.44-1.39 (m, 1H), 1.27-1.20 (m, 8H), 1.10-1.04 (m, 1H), 0.84 (t, J = 6.7 Hz, 3H) | null | [('d', ['7.7Hz'], '1H', 7.73, 7.73), ('t', ['7.5Hz'], '1H', 7.61, 7.61), ('t', ['7.5Hz'], '1H', 7.5, 7.5), ('d', ['7.8Hz'], '1H', 7.33, 7.33), ('s', [], '1H', 4.72, 4.72), ('m', [], '2H', 1.87, 1.83), ('s', [], '3H', 1.6, 1.6), ('m', [], '1H', 1.44, 1.39), ('m', [], '8H', 1.27, 1.2), ('m', [], '1H', 1.1, 1.04), ('t', [... | 23 | 13 | 23 |
10.1021_acscatal.3c01775 | CCCCCCC[C@@]1(C)c2c(cccc2)S(=O)(=O)N1 | 87 | 87 | [0.15105939 0.10800782 0.28416839 0.17558595] | [0.14967859 0.19980469 0.65615555 0.21464845] | 13C NMR | 100 MHz | CDCl3 | 145.1, 135.4, 133.4, 129.2, 123.1, 121.4, 64.1, 41.9, 31.8, 29.6, 29.1, 28.5, 24.1, 22.7, 14.1 | null | [(145.1, None, None), (135.4, None, None), (133.4, None, None), (129.2, None, None), (123.1, None, None), (121.4, None, None), (64.1, None, None), (41.9, None, None), (31.8, None, None), (29.6, None, None), (29.1, None, None), (28.5, None, None), (24.1, None, None), (22.7, None, None), (14.1, None, None)] | 15 | 15 | 15 |
10.1021_acscatal.3c01775 | C(CCCCCCC)[C@]1(C2C(=CC=CC=2)S(=O)(=O)N1)C | 88 | 88 | [0.15105939 0.11308594 0.27533128 0.18457033] | [0.1502309 0.21796876 0.6428999 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 7.7 Hz, 1H), 7.61 (t, J = 7.5 Hz, 1H), 7.49 (t, J = 7.5 Hz, 1H), 7.33 (d, J = 7.8 Hz, 1H), 4.86 (s, 1H), 1.88-1.81 (m, 2H), 1.60 (s, 3H), 1.46-1.37 (m, 1H), 1.27-1.20 (m, 10H), 1.11-1.03 (m, 1H), 0.84 (t, J = 6.8 Hz, 3H) | null | [('d', ['7.7Hz'], '1H', 7.72, 7.72), ('t', ['7.5Hz'], '1H', 7.61, 7.61), ('t', ['7.5Hz'], '1H', 7.49, 7.49), ('d', ['7.8Hz'], '1H', 7.33, 7.33), ('s', [], '1H', 4.86, 4.86), ('m', [], '2H', 1.88, 1.81), ('s', [], '3H', 1.6, 1.6), ('m', [], '1H', 1.46, 1.37), ('m', [], '10H', 1.27, 1.2), ('m', [], '1H', 1.11, 1.03), ('t... | 25 | 14 | 25 |
10.1021_acscatal.3c01775 | C(CCCCCCC)[C@]1(C2C(=CC=CC=2)S(=O)(=O)N1)C | 88 | 88 | [0.15105939 0.11308594 0.27533128 0.18457033] | [0.1502309 0.21796876 0.6428999 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 145.1, 135.4, 133.3, 129.1, 123.1, 121.3, 64.1, 41.9, 31.8, 29.6, 29.4, 29.3, 28.4, 24.1, 22.7, 14.1 | null | [(145.1, None, None), (135.4, None, None), (133.3, None, None), (129.1, None, None), (123.1, None, None), (121.3, None, None), (64.1, None, None), (41.9, None, None), (31.8, None, None), (29.6, None, None), (29.4, None, None), (29.3, None, None), (28.4, None, None), (24.1, None, None), (22.7, None, None), (14.1, None, ... | 16 | 16 | 16 |
10.1021_acscatal.3c01775 | CC(C)C[C@@]1(C)NS(=O)(=O)c2ccccc21 | 89 | 89 | [0.15133554 0.11171876 0.28499687 0.18535157] | [0.14857395 0.21835938 0.78318908 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 7.8 Hz, 1H), 7.64-7.58 (m, 1H), 7.50 (t, J = 7.3 Hz, 1H), 7.35 (d, J = 7.8 Hz, 1H), 4.73 (s, 1H), 1.84-1.79 (m, 2H), 1.77-1.74 (m, 1H), 1.61 (s, 3H), 0.95 (d, J = 6.3 Hz, 3H), 0.73 (d, J = 6.2 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.74, 7.74), ('m', [], '1H', 7.64, 7.58), ('t', ['7.3Hz'], '1H', 7.5, 7.5), ('d', ['7.8Hz'], '1H', 7.35, 7.35), ('s', [], '1H', 4.73, 4.73), ('m', [], '2H', 1.84, 1.79), ('m', [], '1H', 1.77, 1.74), ('s', [], '3H', 1.61, 1.61), ('d', ['6.3Hz'], '3H', 0.95, 0.95), ('d', ['6.2Hz'], '3H', 0.73, 0.7... | 17 | 9 | 17 |
10.1021_acscatal.3c01775 | CC(C)C[C@@]1(C)NS(=O)(=O)c2ccccc21 | 89 | 89 | [0.15133554 0.11171876 0.28499687 0.18535157] | [0.14857395 0.21835938 0.78318908 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 145.4, 135.2, 133.3, 129.2, 123.3, 121.4, 64.1, 50.1, 29.4, 24.8, 24.7, 23.8 | null | [(145.4, None, None), (135.2, None, None), (133.3, None, None), (129.2, None, None), (123.3, None, None), (121.4, None, None), (64.1, None, None), (50.1, None, None), (29.4, None, None), (24.8, None, None), (24.7, None, None), (23.8, None, None)] | 12 | 11 | 12 |
10.1021_acscatal.3c01775 | C=CCCC[C@@]1(C)NS(=O)(=O)c2ccccc21 | 90 | 90 | [0.15105939 0.11308594 0.31841219 0.19160157] | [0.14636467 0.21796876 0.79313079 0.23281251] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 7.8 Hz, 1H), 7.64-7.60 (m, 1H), 7.53-7.49 (m, 1H), 7.34 (d, J = 7.8 Hz, 1H), 5.76-5.66 (m, 1H), 5.00-4.91 (m, 2H), 4.69 (s, 1H), 2.02 (q, J = 7.1 Hz, 2H), 1.92-1.81 (m, 2H), 1.62 (s, 3H), 1.59-1.50 (m, 1H), 1.24-1.15 (m, 1H) | null | [('d', ['7.8Hz'], '1H', 7.74, 7.74), ('m', [], '1H', 7.64, 7.6), ('m', [], '1H', 7.53, 7.49), ('d', ['7.8Hz'], '1H', 7.34, 7.34), ('m', [], '1H', 5.76, 5.66), ('m', [], '2H', 5.0, 4.91), ('s', [], '1H', 4.69, 4.69), ('q', ['7.1Hz'], '2H', 2.02, 2.02), ('m', [], '2H', 1.92, 1.81), ('s', [], '3H', 1.62, 1.62), ('m', [], ... | 17 | 11 | 17 |
10.1021_acscatal.3c01775 | C=CCCC[C@@]1(C)NS(=O)(=O)c2ccccc21 | 90 | 90 | [0.15105939 0.11308594 0.31841219 0.19160157] | [0.14636467 0.21796876 0.79313079 0.23281251] | 13C NMR | 100 MHz | CDCl3 | 144.8, 138.0, 135.4, 133.5, 129.3, 123.1, 121.4, 115.4, 64.0, 41.3, 33.5, 28.5, 23.4 | null | [(144.8, None, None), (138.0, None, None), (135.4, None, None), (133.5, None, None), (129.3, None, None), (123.1, None, None), (121.4, None, None), (115.4, None, None), (64.0, None, None), (41.3, None, None), (33.5, None, None), (28.5, None, None), (23.4, None, None)] | 13 | 13 | 13 |
10.1021_acscatal.3c01775 | c1(CC[C@@]2(C)NS(=O)(=O)c3ccccc32)ccccc1 | 91 | 91 | [0.15105939 0.11171876 0.29190087 0.18750002] | [0.1502309 0.21757814 0.64952773 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 7.8 Hz, 1H), 7.65 (t, J = 7.6 Hz, 1H), 7.55 (t, J = 7.5 Hz, 1H), 7.39 (d, J = 7.8 Hz, 1H), 7.28-7.24 (m, 2H), 7.20-7.11 (m, 3H), 4.89 (s, 1H), 2.85-2.77 (m, 1H), 2.48-2.41 (m, 1H), 2.27-2.16 (m, 2H), 1.71 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.8, 7.8), ('t', ['7.6Hz'], '1H', 7.65, 7.65), ('t', ['7.5Hz'], '1H', 7.55, 7.55), ('d', ['7.8Hz'], '1H', 7.39, 7.39), ('m', [], '2H', 7.28, 7.24), ('m', [], '3H', 7.2, 7.11), ('s', [], '1H', 4.89, 4.89), ('m', [], '1H', 2.85, 2.77), ('m', [], '1H', 2.48, 2.41), ('m', [], '2H', 2.27, 2.16), ('s'... | 17 | 11 | 17 |
10.1021_acscatal.3c01775 | c1(CC[C@@]2(C)NS(=O)(=O)c3ccccc32)ccccc1 | 91 | 91 | [0.15105939 0.11171876 0.29190087 0.18750002] | [0.1502309 0.21757814 0.64952773 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 144.4, 141.1, 135.4, 133.5, 129.4, 128.6, 128.4, 126.2, 123.0, 121.5, 63.9, 43.8, 30.6, 28.6 | null | [(144.4, None, None), (141.1, None, None), (135.4, None, None), (133.5, None, None), (129.4, None, None), (128.6, None, None), (128.4, None, None), (126.2, None, None), (123.0, None, None), (121.5, None, None), (63.9, None, None), (43.8, None, None), (30.6, None, None), (28.6, None, None)] | 16 | 14 | 14 |
10.1021_acscatal.3c01775 | CCC1(C)NS(=O)(=O)Oc2ccccc21 | 92 | 92 | [0.15105939 0.11386719 0.26594183 0.18339845] | [0.1502309 0.21796876 0.65284167 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 1H), 7.24-7.17 (m, 2H), 7.03-6.96 (m, 1H), 4.79 (s, 1H), 2.20-2.11 (m, 1H), 1.92-1.83 (m, 1H), 1.69 (s, 3H), 0.94 (t, J = 7.4 Hz, 3H) | null | [('m', [], '1H', 7.31, 7.26), ('m', [], '2H', 7.24, 7.17), ('m', [], '1H', 7.03, 6.96), ('s', [], '1H', 4.79, 4.79), ('m', [], '1H', 2.2, 2.11), ('m', [], '1H', 1.92, 1.83), ('s', [], '3H', 1.69, 1.69), ('t', ['7.4Hz'], '3H', 0.94, 0.94)] | 13 | 8 | 13 |
10.1021_acscatal.3c01775 | CCC1(C)NS(=O)(=O)Oc2ccccc21 | 92 | 92 | [0.15105939 0.11386719 0.26594183 0.18339845] | [0.1502309 0.21796876 0.65284167 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 150.0, 129.2, 127.6, 126.6, 125.8, 119.2, 63.3, 35.2, 28.2, 7.9 | null | [(150.0, None, None), (129.2, None, None), (127.6, None, None), (126.6, None, None), (125.8, None, None), (119.2, None, None), (63.3, None, None), (35.2, None, None), (28.2, None, None), (7.9, None, None)] | 10 | 10 | 10 |
10.1021_acscatal.3c01775 | CCCCCCC[C@@]1(C)c2c(cccc2)OS(=O)(=O)N1 | 95 | 95 | [0.15105939 0.11503906 0.27201737 0.18847658] | [0.14967859 0.21796876 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.27 (m, 1H), 7.25-7.19 (m, 2H), 7.00 (d, J = 8.1 Hz, 1H), 4.82 (s, 1H), 2.14-2.04 (m, 1H), 1.87-1.81 (m, 1H), 1.71 (s, 3H), 1.34-1.24 (m, 10H), 0.89 (t, J = 6.7 Hz, 3H) | null | [('m', [], '1H', 7.32, 7.27), ('m', [], '2H', 7.25, 7.19), ('d', ['8.1Hz'], '1H', 7.0, 7.0), ('s', [], '1H', 4.82, 4.82), ('m', [], '1H', 2.14, 2.04), ('m', [], '1H', 1.87, 1.81), ('s', [], '3H', 1.71, 1.71), ('m', [], '10H', 1.34, 1.24), ('t', ['6.7Hz'], '3H', 0.89, 0.89)] | 23 | 13 | 23 |
10.1021_acscatal.3c01775 | CCCCCCC[C@@]1(C)c2c(cccc2)OS(=O)(=O)N1 | 95 | 95 | [0.15105939 0.11503906 0.27201737 0.18847658] | [0.14967859 0.21796876 0.65173704 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 150.0, 129.2, 127.8, 126.6, 125.8, 119.3, 63.1, 42.5, 31.8, 29.6, 29.2, 28.7, 23.5, 22.7, 14.2 | null | [(150.0, None, None), (129.2, None, None), (127.8, None, None), (126.6, None, None), (125.8, None, None), (119.3, None, None), (63.1, None, None), (42.5, None, None), (31.8, None, None), (29.6, None, None), (29.2, None, None), (28.7, None, None), (23.5, None, None), (22.7, None, None), (14.2, None, None)] | 15 | 15 | 15 |
10.1021_acscatal.3c01775 | CCCCCCCC[C@@]1(C)c2c(cccc2)OS(=O)(=O)N1 | 96 | 96 | [0.15105939 0.10839845 0.27146503 0.17597657] | [0.14981667 0.19980469 0.64234756 0.21464845] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.25 (m, 1H), 7.23-7.17 (m, 2H), 7.02-6.95 (m, 1H), 4.75 (s, 1H), 2.12-2.02 (m, 1H), 1.85-1.78 (m, 1H), 1.69 (s, 3H), 1.29-1.24 (m, 12H), 0.87 (t, J = 6.9 Hz, 3H) | null | [('m', [], '1H', 7.29, 7.25), ('m', [], '2H', 7.23, 7.17), ('m', [], '1H', 7.02, 6.95), ('s', [], '1H', 4.75, 4.75), ('m', [], '1H', 2.12, 2.02), ('m', [], '1H', 1.85, 1.78), ('s', [], '3H', 1.69, 1.69), ('m', [], '12H', 1.29, 1.24), ('t', ['6.9Hz'], '3H', 0.87, 0.87)] | 25 | 14 | 25 |
10.1021_acscatal.3c01775 | CCCCCCCC[C@@]1(C)c2c(cccc2)OS(=O)(=O)N1 | 96 | 96 | [0.15105939 0.10839845 0.27146503 0.17597657] | [0.14981667 0.19980469 0.64234756 0.21464845] | 13C NMR | 100 MHz | CDCl3 | 150.0, 129.2, 127.8, 126.6, 125.8, 119.3, 63.1, 42.6, 31.9, 29.6, 29.5, 29.3, 28.8, 23.5, 22.7, 14.2 | null | [(150.0, None, None), (129.2, None, None), (127.8, None, None), (126.6, None, None), (125.8, None, None), (119.3, None, None), (63.1, None, None), (42.6, None, None), (31.9, None, None), (29.6, None, None), (29.5, None, None), (29.3, None, None), (28.8, None, None), (23.5, None, None), (22.7, None, None), (14.2, None, ... | 16 | 16 | 16 |
10.1021_acscatal.3c01775 | CCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 97 | 97 | [0.15105939 0.11103516 0.28720615 0.18935548] | [0.14857395 0.21796876 0.65173704 0.23281251] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 7.6 Hz, 2H), 7.35 (t, J = 7.7 Hz, 2H), 7.28-7.22 (m, 1H), 4.07 (s, 1H), 2.12-1.99 (m, 2H), 1.81 (s, 3H), 1.40 (s, 9H), 0.78 (t, J = 7.4 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.46, 7.46), ('t', ['7.7Hz'], '2H', 7.35, 7.35), ('m', [], '1H', 7.28, 7.22), ('s', [], '1H', 4.07, 4.07), ('m', [], '2H', 2.12, 1.99), ('s', [], '3H', 1.81, 1.81), ('s', [], '9H', 1.4, 1.4), ('t', ['7.4Hz'], '3H', 0.78, 0.78)] | 23 | 8 | 23 |
10.1021_acscatal.3c01775 | CCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 97 | 97 | [0.15105939 0.11103516 0.28720615 0.18935548] | [0.14857395 0.21796876 0.65173704 0.23281251] | 13C NMR | 101 MHz | CDCl3 | 145.6, 128.4, 127.1, 125.8, 63.5, 60.1, 36.5, 25.2, 24.5, 8.8 | null | [(145.6, None, None), (128.4, None, None), (127.1, None, None), (125.8, None, None), (63.5, None, None), (60.1, None, None), (36.5, None, None), (25.2, None, None), (24.5, None, None), (8.8, None, None)] | 14 | 10 | 10 |
10.1021_acscatal.3c01775 | CCCCC(C)(c1ccccc1)NS(C(C)(C)C)(=O)=O | 98 | 98 | [0.15105939 0.11347657 0.28637767 0.19238283] | [0.1502309 0.21796876 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.43 (m, 2H), 7.35 (t, J = 7.7 Hz, 2H), 7.28-7.23 (m, 1H), 4.04 (s, 1H), 2.06-1.95 (m, 2H), 1.83 (s, 3H), 1.39 (s, 9H), 1.30-1.23 (m, 2H), 1.22-1.13 (m, 1H), 1.07 (m, 1H), 0.84 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.48, 7.43), ('t', ['7.7Hz'], '2H', 7.35, 7.35), ('m', [], '1H', 7.28, 7.23), ('s', [], '1H', 4.04, 4.04), ('m', [], '2H', 2.06, 1.95), ('s', [], '3H', 1.83, 1.83), ('s', [], '9H', 1.39, 1.39), ('m', [], '2H', 1.3, 1.23), ('m', [], '1H', 1.22, 1.13), ('m', [], '1H', 1.07, 1.07), ('t', ['7.2Hz'], '3H', ... | 27 | 10 | 27 |
10.1021_acscatal.3c01775 | CCCCC(C)(c1ccccc1)NS(C(C)(C)C)(=O)=O | 98 | 98 | [0.15105939 0.11347657 0.28637767 0.19238283] | [0.1502309 0.21796876 0.65173704 0.23320314] | 13C NMR | 101 MHz | CDCl3 | 145.9, 128.4, 127.1, 125.8, 63.2, 60.1, 43.7, 26.5, 25.8, 24.5, 23.0, 14.0 | null | [(145.9, None, None), (128.4, None, None), (127.1, None, None), (125.8, None, None), (63.2, None, None), (60.1, None, None), (43.7, None, None), (26.5, None, None), (25.8, None, None), (24.5, None, None), (23.0, None, None), (14.0, None, None)] | 16 | 12 | 12 |
10.1021_acscatal.3c01775 | CCCCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 99 | 99 | [0.15105939 0.11015625 0.29217701 0.19121095] | [0.1502309 0.21757814 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 7.6 Hz, 2H), 7.35 (t, J = 7.7 Hz, 2H), 7.28-7.22 (m, 1H), 4.03 (s, 1H), 1.99 (m, 2H), 1.82 (s, 3H), 1.39 (s, 9H), 1.28-1.16 (m, 9H), 1.08 (m, 1H), 0.85 (t, J = 7.0 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.45, 7.45), ('t', ['7.7Hz'], '2H', 7.35, 7.35), ('m', [], '1H', 7.28, 7.22), ('s', [], '1H', 4.03, 4.03), ('m', [], '2H', 1.99, 1.99), ('s', [], '3H', 1.82, 1.82), ('s', [], '9H', 1.39, 1.39), ('m', [], '9H', 1.28, 1.16), ('m', [], '1H', 1.08, 1.08), ('t', ['7.0Hz'], '3H', 0.85, 0.85)] | 33 | 13 | 33 |
10.1021_acscatal.3c01775 | CCCCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 99 | 99 | [0.15105939 0.11015625 0.29217701 0.19121095] | [0.1502309 0.21757814 0.65173704 0.23320314] | 13C NMR | 101 MHz | CDCl3 | 145.9, 128.4, 127.1, 125.8, 63.2, 60.1, 44.0, 31.9, 29.9, 29.2, 25.8, 24.5, 24.4, 22.7, 14.2 | null | [(145.9, None, None), (128.4, None, None), (127.1, None, None), (125.8, None, None), (63.2, None, None), (60.1, None, None), (44.0, None, None), (31.9, None, None), (29.9, None, None), (29.2, None, None), (25.8, None, None), (24.5, None, None), (24.4, None, None), (22.7, None, None), (14.2, None, None)] | 19 | 15 | 15 |
10.1021_acscatal.3c01775 | CCCCCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 100 | 100 | [0.15105939 0.11015625 0.29217701 0.19101563] | [0.15009283 0.21796876 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 7.7 Hz, 2H), 7.35 (t, J = 7.7 Hz, 2H), 7.28-7.22 (m, 1H), 4.02 (s, 1H), 1.99 (m, 2H), 1.82 (s, 3H), 1.40 (s, 9H), 1.23 (d, J = 16.0 Hz, 11H), 1.08 (m, 1H), 0.86 (t, J = 6.9 Hz, 3H) | null | [('d', ['7.7Hz'], '2H', 7.45, 7.45), ('t', ['7.7Hz'], '2H', 7.35, 7.35), ('m', [], '1H', 7.28, 7.22), ('s', [], '1H', 4.02, 4.02), ('m', [], '2H', 1.99, 1.99), ('s', [], '3H', 1.82, 1.82), ('s', [], '9H', 1.4, 1.4), ('d', ['16.0Hz'], '11H', 1.23, 1.23), ('m', [], '1H', 1.08, 1.08), ('t', ['6.9Hz'], '3H', 0.86, 0.86)] | 35 | 14 | 35 |
10.1021_acscatal.3c01775 | CCCCCCCCC(C)(NS(C(C)(C)C)(=O)=O)c1ccccc1 | 100 | 100 | [0.15105939 0.11015625 0.29217701 0.19101563] | [0.15009283 0.21796876 0.65173704 0.23320314] | 13C NMR | 101 MHz | CDCl3 | 146.0, 128.4, 127.1, 125.8, 63.2, 60.1, 44.0, 31.9, 29.9, 29.5, 29.3, 25.8, 24.6, 24.4, 22.7, 14.2 | null | [(146.0, None, None), (128.4, None, None), (127.1, None, None), (125.8, None, None), (63.2, None, None), (60.1, None, None), (44.0, None, None), (31.9, None, None), (29.9, None, None), (29.5, None, None), (29.3, None, None), (25.8, None, None), (24.6, None, None), (24.4, None, None), (22.7, None, None), (14.2, None, No... | 20 | 16 | 16 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccccc2)ccccc1 | 2 | 2 | [0.15050707 0.15263673 0.2902439 0.25820314] | [0.14802163 0.2964844 0.85167668 0.55976567] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 7.6 Hz, 2H), 7.58 (t, J = 7.6 Hz, 1H), 7.46 (t, J = 7.7 Hz, 2H), 7.36-7.34 (m, 2H), 7.29-7.22 (m, 4H), 7.17 (t, J = 7.2 Hz, 1H), 7.09 (t, J = 7.2 Hz, 1H), 6.96 (d, J = 7.6 Hz, 1H), 6.14 (d, J = 7.6 Hz, 1H), 5.71 (s, 1H), 5.55 (d, J = 7.6 Hz, 1H), 4.97 (d, J = 17.6 Hz, 1H), 4.48 (d, J = 17.6 Hz, 1H) | null | [('d', ['7.6Hz'], '2H', 7.98, 7.98), ('t', ['7.6Hz'], '1H', 7.58, 7.58), ('t', ['7.7Hz'], '2H', 7.46, 7.46), ('m', [], '2H', 7.36, 7.34), ('m', [], '4H', 7.29, 7.22), ('t', ['7.2Hz'], '1H', 7.17, 7.17), ('t', ['7.2Hz'], '1H', 7.09, 7.09), ('d', ['7.6Hz'], '1H', 6.96, 6.96), ('d', ['7.6Hz'], '1H', 6.14, 6.14), ('s', [],... | 19 | 14 | 19 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccccc2)ccccc1 | 2 | 2 | [0.15050707 0.15263673 0.2902439 0.25820314] | [0.14802163 0.2964844 0.85167668 0.55976567] | 13C NMR | 101 MHz | CDCl3 | 195.46, 136.83, 135.32, 133.59, 132.12, 131.80, 128.78, 128.37, 128.16, 128.02, 127.93, 127.51, 125.86, 125.49, 123.35, 122.48 (s), 100.39, 86.51, 86.47, 58.17, 52.99 | null | [(195.46, None, None), (136.83, None, None), (135.32, None, None), (133.59, None, None), (132.12, None, None), (131.8, None, None), (128.78, None, None), (128.37, None, None), (128.16, None, None), (128.02, None, None), (127.93, None, None), (127.51, None, None), (125.86, None, None), (125.49, None, None), (123.35, Non... | 25 | 21 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(C)cc2)ccccc1 | 3 | 3 | [0.15133554 0.08676758 0.31482213 0.21367189] | [0.1474693 0.25039064 0.84836274 0.5152344 ] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 7.6 Hz, 2H), 7.59 (t, J = 7.2 Hz, 1H), 7.47 (t, J = 7.6 Hz, 2H), 7.30 (d, J = 7.2, 1H), 7.25 (d, J = 7.2, 2H), 7.17 (t, J = 6.8 Hz, 1H), 7.11-7.05 (m, 3H), 6.96 (d, J = 7.2 Hz, 1H), 6.15 (d, J = 7.6 Hz, 1H), 5.70 (s, 1H), 5.55 (d, J = 7.6 Hz, 1H), 5.00 (d, J = 17.6 Hz, 1H), 4.48 (d, J = 17.6 Hz, 1H), 2.31 ... | null | [('d', ['7.6Hz'], '2H', 7.99, 7.99), ('t', ['7.2Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '2H', 7.47, 7.47), ('d', "['7.2Hz']", '1H', 7.3, 7.3), ('d', "['7.2Hz']", '2H', 7.25, 7.25), ('t', ['6.8Hz'], '1H', 7.17, 7.17), ('m', [], '3H', 7.11, 7.05), ('d', ['7.2Hz'], '1H', 6.96, 6.96), ('d', ['7.6Hz'], '1H', 6.15, 6.15), ... | 21 | 14 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(C)cc2)ccccc1 | 3 | 3 | [0.15133554 0.08676758 0.31482213 0.21367189] | [0.1474693 0.25039064 0.84836274 0.5152344 ] | 13C NMR | 101 MHz | CDCl3 | 195.52, 138.51, 136.90, 135.30, 133.58, 132.12, 131.68, 128.91, 128.77, 127.96, 127.93, 127.59, 125.86, 125.46, 123.30, 119.36, 100.35, 86.69, 85.65, 58.13, 52.98, 21.42 | null | [(195.52, None, None), (138.51, None, None), (136.9, None, None), (135.3, None, None), (133.58, None, None), (132.12, None, None), (131.68, None, None), (128.91, None, None), (128.77, None, None), (127.96, None, None), (127.93, None, None), (127.59, None, None), (125.86, None, None), (125.46, None, None), (123.3, None,... | 26 | 22 | 22 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(OC)cc2)ccccc1 | 4 | 4 | [0.15133554 0.08969727 0.31537444 0.21152344] | [0.14912627 0.21914064 0.77545658 0.23359376] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 7.6 Hz, 2H), 7.57 (t, J = 7.6 Hz, 1H), 7.45 (t, J = 8.0 Hz, 2H), 7.29-7.27 (m, 3H), 7.16 (t, J = 7.2 Hz, 1H), 7.08 (t, J = 10.6, 4.2 Hz, 1H), 6.95 (d, J = 7.6 Hz, 1H), 6.77 (d, J = 8.8 Hz, 2H), 6.14 (d, J = 7.6 Hz, 1H), 5.69 (s, 1H), 5.54 (d, J = 7.6 Hz, 1H), 4.97 (d, J = 17.6 Hz, 1H), 4.47 (d, J = 17.6 Hz... | null | [('d', ['7.6Hz'], '2H', 7.98, 7.98), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('t', ['8.0Hz'], '2H', 7.45, 7.45), ('m', [], '3H', 7.29, 7.27), ('t', ['7.2Hz'], '1H', 7.16, 7.16), ('t', ['10.6Hz', '4.2Hz'], '1H', 7.08, 7.08), ('d', ['7.6Hz'], '1H', 6.95, 6.95), ('d', ['8.8Hz'], '2H', 6.77, 6.77), ('d', ['7.6Hz'], '1H', 6.14,... | 21 | 14 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(OC)cc2)ccccc1 | 4 | 4 | [0.15133554 0.08969727 0.31537444 0.21152344] | [0.14912627 0.21914064 0.77545658 0.23359376] | 13C NMR | 101 MHz | CDCl3 | 195.55, 159.62, 136.91, 135.35, 133.54, 133.24, 132.15, 128.75, 127.93, 125.85, 125.43, 123.27, 114.55, 113.77, 100.29, 86.51, 84.99, 58.14, 55.21, 53.02 | null | [(195.55, None, None), (159.62, None, None), (136.91, None, None), (135.35, None, None), (133.54, None, None), (133.24, None, None), (132.15, None, None), (128.75, None, None), (127.93, None, None), (125.85, None, None), (125.43, None, None), (123.27, None, None), (114.55, None, None), (113.77, None, None), (100.29, No... | 26 | 22 | 20 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(F)cc2)ccccc1 | 5 | 5 | [0.15133554 0.08691407 0.31206053 0.21367189] | [0.1474693 0.25000002 0.84781045 0.51484379] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 7.6 Hz, 2H), 7.59 (t, J = 7.2 Hz, 1H), 7.47 (t, J = 7.6 Hz, 2H), 7.34-7.30 (m, 2H), 7.26 (d, J = 8.8 Hz, 1H), 7.18 (t, J = 6.8 Hz, 1H), 7.10 (t, J = 7.2 Hz, 1H), 6.98-6.92 (m, 3H), 6.15 (d, J = 7.6 Hz, 1H), 5.68 (s, 1H), 5.56 (d, J = 7.6 Hz, 1H), 4.95 (d, J = 18.0 Hz, 1H), 4.50 (d, J = 17.6 Hz, 1H) | null | [('d', ['7.6Hz'], '2H', 7.99, 7.99), ('t', ['7.2Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '2H', 7.47, 7.47), ('m', [], '2H', 7.34, 7.3), ('d', ['8.8Hz'], '1H', 7.26, 7.26), ('t', ['6.8Hz'], '1H', 7.18, 7.18), ('t', ['7.2Hz'], '1H', 7.1, 7.1), ('m', [], '3H', 6.98, 6.92), ('d', ['7.6Hz'], '1H', 6.15, 6.15), ('s', [], '1... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(F)cc2)ccccc1 | 5 | 5 | [0.15133554 0.08691407 0.31206053 0.21367189] | [0.1474693 0.25000002 0.84781045 0.51484379] | 13C NMR | 101 MHz | CDCl3 | 195.36, 163.70, 161.22, 136.73, 135.25, 133.89, 133.75, 133.66, 132.04, 128.79, 128.07, 127.91, 127.39, 125.83, 125.51, 123.41, 118.53, 115.53, 115.32, 100.38, 86.24, 85.32, 58.21, 52.90 | null | [(195.36, None, None), (163.7, None, None), (161.22, None, None), (136.73, None, None), (135.25, None, None), (133.89, None, None), (133.75, None, None), (133.66, None, None), (132.04, None, None), (128.79, None, None), (128.07, None, None), (127.91, None, None), (127.39, None, None), (125.83, None, None), (125.51, Non... | 25 | 21 | 24 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(Cl)cc2)ccccc1 | 6 | 6 | [0.15050707 0.08676758 0.29521478 0.19492188] | [0.1474693 0.23203125 0.84836274 0.49531254] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 7.2 Hz, 2H), 7.58 (t, J = 7.2 Hz, 1H), 7.46 (t, J = 7.6 Hz, 2H), 7.27-7.16 (m, 6H), 7.09 (td, J = 7.6, 1.2 Hz, 1H), 6.96 (d, J = 7.6 Hz, 1H), 6.13 (d, J = 7.6 Hz, 1H), 5.68 (s, 1H), 5.55 (d, J = 7.6 Hz, 1H), 4.92 (d, J = 18.0 Hz, 1H), 4.49 (d, J = 17.6 Hz, 1H) | null | [('d', ['7.2Hz'], '2H', 7.98, 7.98), ('t', ['7.2Hz'], '1H', 7.58, 7.58), ('t', ['7.6Hz'], '2H', 7.46, 7.46), ('m', [], '6H', 7.27, 7.16), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.09, 7.09), ('d', ['7.6Hz'], '1H', 6.96, 6.96), ('d', ['7.6Hz'], '1H', 6.13, 6.13), ('s', [], '1H', 5.68, 5.68), ('d', ['7.6Hz'], '1H', 5.55, 5.55),... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(Cl)cc2)ccccc1 | 6 | 6 | [0.15050707 0.08676758 0.29521478 0.19492188] | [0.1474693 0.23203125 0.84836274 0.49531254] | 13C NMR | 101 MHz | CDCl3 | 195.26, 136.69, 135.18, 134.34, 133.64, 133.00, 132.00, 128.79, 128.46, 128.10, 127.88, 127.23, 125.82, 125.52, 123.43, 120.91, 100.35, 87.58, 85.18, 58.21, 52.89 | null | [(195.26, None, None), (136.69, None, None), (135.18, None, None), (134.34, None, None), (133.64, None, None), (133.0, None, None), (132.0, None, None), (128.79, None, None), (128.46, None, None), (128.1, None, None), (127.88, None, None), (127.23, None, None), (125.82, None, None), (125.52, None, None), (123.43, None,... | 25 | 21 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(Br)cc2)ccccc1 | 7 | 7 | [0.1502309 0.08828126 0.28996775 0.2125 ] | [0.1474693 0.24843751 0.85278131 0.51679692] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 7.2 Hz, 2H), 7.59 (t, J = 7.6 Hz, 1H), 7.47 (t, J = 8.0 Hz, 2H), 7.38 (d, J = 8.4 Hz, 2H), 7.24 (d, J = 7.2 Hz, 1H), 7.18 (t, J = 8.4 Hz, 3H), 7.09 (td, J = 7.6, 1.6 Hz, 1H), 6.97 (d, J = 7.6 Hz, 1H), 6.14 (d, J = 7.6 Hz, 1H), 5.67 (s, 1H), 5.55 (d, J = 7.2 Hz, 1H), 4.92 (d, J = 18.0 Hz, 1H), 4.49 (d, J = ... | null | [('d', ['7.2Hz'], '2H', 7.98, 7.98), ('t', ['7.6Hz'], '1H', 7.59, 7.59), ('t', ['8.0Hz'], '2H', 7.47, 7.47), ('d', ['8.4Hz'], '2H', 7.38, 7.38), ('d', ['7.2Hz'], '1H', 7.24, 7.24), ('t', ['8.4Hz'], '3H', 7.18, 7.18), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.09, 7.09), ('d', ['7.6Hz'], '1H', 6.97, 6.97), ('d', ['7.6Hz'], '1H'... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(Br)cc2)ccccc1 | 7 | 7 | [0.1502309 0.08828126 0.28996775 0.2125 ] | [0.1474693 0.24843751 0.85278131 0.51679692] | 13C NMR | 101 MHz | CDCl3 | 195.30, 136.66, 135.29, 133.67, 133.24, 132.04, 131.42, 128.83, 128.13, 127.93, 127.26, 125.85, 125.56, 123.48, 122.63, 121.45, 100.44, 87.82, 85.29, 58.26, 52.96 | null | [(195.3, None, None), (136.66, None, None), (135.29, None, None), (133.67, None, None), (133.24, None, None), (132.04, None, None), (131.42, None, None), (128.83, None, None), (128.13, None, None), (127.93, None, None), (127.26, None, None), (125.85, None, None), (125.56, None, None), (123.48, None, None), (122.63, Non... | 25 | 21 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(I)cc2)ccccc1 | 8 | 8 | [0.1502309 0.08823243 0.29272935 0.21289064] | [0.1474693 0.26796876 0.84891508 0.53281252] | 1H NMR | 600 MHz | CDCl3 | 7.98 (dd, J = 7.8, 1.2 Hz, 2H), 7.58 (d, J = 8.4 Hz, 3H), 7.47 (t, J = 7.8 Hz, 2H), 7.23 (d, J = 7.2 Hz, 1H), 7.18 (td, J = 7.8, 2 Hz, 1H), 7.09 (td, J = 7.2, 1.2 Hz, 1H), 7.05 (d, J = 7.2 Hz, 2H), 6.96 (d, J = 7.2 Hz, 1H), 6.14 (d, J = 7.8 Hz, 1H), 5.67 (s, 1H), 5.55 (d, J = 7.8 Hz, 1H), 4.91 (d, J = 18.0 Hz, 1H), 4.4... | null | [('dd', ['7.8Hz', '1.2Hz'], '2H', 7.98, 7.98), ('d', ['8.4Hz'], '3H', 7.58, 7.58), ('t', ['7.8Hz'], '2H', 7.47, 7.47), ('d', ['7.2Hz'], '1H', 7.23, 7.23), ('td', ['7.8Hz', '2Hz'], '1H', 7.18, 7.18), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.09, 7.09), ('d', ['7.2Hz'], '2H', 7.05, 7.05), ('d', ['7.2Hz'], '1H', 6.96, 6.96), ('d... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc(I)cc2)ccccc1 | 8 | 8 | [0.1502309 0.08823243 0.29272935 0.21289064] | [0.1474693 0.26796876 0.84891508 0.53281252] | 13C NMR | 151 MHz | CDCl3 | 195.30, 137.33, 136.64, 135.32, 133.65, 133.30, 132.05, 128.82, 128.80, 128.12, 127.93, 127.90, 127.26, 125.84, 125.56, 123.48, 122.03, 100.44, 88.12, 85.44, 58.27, 53.03 | null | [(195.3, None, None), (137.33, None, None), (136.64, None, None), (135.32, None, None), (133.65, None, None), (133.3, None, None), (132.05, None, None), (128.82, None, None), (128.8, None, None), (128.12, None, None), (127.93, None, None), (127.9, None, None), (127.26, None, None), (125.84, None, None), (125.56, None, ... | 25 | 21 | 22 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(C)c2)ccccc1 | 9 | 9 | [0.15105939 0.08808594 0.31537444 0.21269532] | [0.1474693 0.25859376 0.84891508 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 7.2 Hz, 2H), 7.59 (t, J = 7.2 Hz, 1H), 7.47 (t, J = 7.6 Hz, 2H), 7.29 (d, J = 7.2 Hz, 1H), 7.19-7.14 (m, 4H), 7.09 (t, J = 7.6 Hz, 2H), 6.96 (d, J = 7.2 Hz, 1H), 6.15 (d, J = 7.6 Hz, 1H), 5.70 (s, 1H), 5.55 (d, J = 7.2 Hz, 1H), 4.99 (d, J = 18.0 Hz, 1H), 4.48 (d, J = 18.8 Hz, 1H), 2.26 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 7.99, 7.99), ('t', ['7.2Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '2H', 7.47, 7.47), ('d', ['7.2Hz'], '1H', 7.29, 7.29), ('m', [], '4H', 7.19, 7.14), ('t', ['7.6Hz'], '2H', 7.09, 7.09), ('d', ['7.2Hz'], '1H', 6.96, 6.96), ('d', ['7.6Hz'], '1H', 6.15, 6.15), ('s', [], '1H', 5.7, 5.7), ('d', ['7.2... | 21 | 16 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(C)c2)ccccc1 | 9 | 9 | [0.15105939 0.08808594 0.31537444 0.21269532] | [0.1474693 0.25859376 0.84891508 0.52421878] | 13C NMR | 101 MHz | CDCl3 | 195.48, 137.84, 136.88, 135.30, 133.58, 132.38, 132.12, 129.25, 128.82, 128.76, 128.05, 127.98, 127.94, 127.54, 125.84, 125.47, 123.31, 122.24, 100.37, 86.74, 86.00, 58.14, 52.97, 21.10 | null | [(195.48, None, None), (137.84, None, None), (136.88, None, None), (135.3, None, None), (133.58, None, None), (132.38, None, None), (132.12, None, None), (129.25, None, None), (128.82, None, None), (128.76, None, None), (128.05, None, None), (127.98, None, None), (127.94, None, None), (127.54, None, None), (125.84, Non... | 26 | 24 | 24 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(OC)c2)ccccc1 | 10 | 10 | [0.15078323 0.08808594 0.31261285 0.21289064] | [0.1474693 0.25664064 0.85167668 0.52460942] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 7.6 Hz, 2H), 7.59 (t, J = 7.6 Hz, 1H), 7.48 (t, J = 7.6 Hz, 2H), 7.29 (d, J = 7.6 Hz, 1H), 7.20-7.14 (m, 2H), 7.10 (t, J = 7.6 Hz, 1H), 7.00-6.95 (m, 2H), 6.88-6.83 (m, 2H), 6.15 (d, J = 7.6 Hz, 1H), 5.71 (s, 1H), 5.57 (d, J = 7.2 Hz, 1H), 4.98 (d, J = 18.0 Hz, 1H), 4.50 (d, J = 17.6 Hz, 1H), 3.74 (s, 3H) | null | [('d', ['7.6Hz'], '2H', 8.0, 8.0), ('t', ['7.6Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '2H', 7.48, 7.48), ('d', ['7.6Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.2, 7.14), ('t', ['7.6Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 7.0, 6.95), ('m', [], '2H', 6.88, 6.83), ('d', ['7.6Hz'], '1H', 6.15, 6.15), ('s', [], '1H', 5.71, ... | 21 | 16 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(OC)c2)ccccc1 | 10 | 10 | [0.15078323 0.08808594 0.31261285 0.21289064] | [0.1474693 0.25664064 0.85167668 0.52460942] | 13C NMR | 101 MHz | CDCl3 | 195.47, 159.20, 136.82, 135.35, 133.61, 132.13, 129.25, 128.81, 128.05, 127.95, 127.48, 125.89, 125.52, 124.38, 123.49, 123.38, 116.57, 115.08, 100.41, 86.43, 86.30, 58.20, 55.24, 53.00 | null | [(195.47, None, None), (159.2, None, None), (136.82, None, None), (135.35, None, None), (133.61, None, None), (132.13, None, None), (129.25, None, None), (128.81, None, None), (128.05, None, None), (127.95, None, None), (127.48, None, None), (125.89, None, None), (125.52, None, None), (124.38, None, None), (123.49, Non... | 26 | 24 | 24 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(F)c2)ccccc1 | 11 | 11 | [0.15133554 0.08745117 0.30902276 0.19453126] | [0.14802163 0.24062501 0.84836274 0.53242192] | 1H NMR | 400 MHz | CDCl3 | 8.05 (d, J = 7.6 Hz, 2H), 7.66 (t, J = 7.2 Hz, 1H), 7.54 (t, J = 7.6 Hz, 2H), 7.31 (d, J = 5.6 Hz, 1H), 7.28-7.23 (m, 2H), 7.20-7.15 (m, 2H), 7.09 (d, J = 9.6 Hz, 1H), 7.04 (d, J = 7.6 Hz, 2H), 6.21 (d, J = 7.2 Hz, 1H), 5.75 (s, 1H), 5.62 (d, J = 7.2 Hz, 1H), 5.00 (d, J = 18.0 Hz, 1H), 4.57 (d, J = 18.0 Hz, 1H) | null | [('d', ['7.6Hz'], '2H', 8.05, 8.05), ('t', ['7.2Hz'], '1H', 7.66, 7.66), ('t', ['7.6Hz'], '2H', 7.54, 7.54), ('d', ['5.6Hz'], '1H', 7.31, 7.31), ('m', [], '2H', 7.28, 7.23), ('m', [], '2H', 7.2, 7.15), ('d', ['9.6Hz'], '1H', 7.09, 7.09), ('d', ['7.6Hz'], '2H', 7.04, 7.04), ('d', ['7.2Hz'], '1H', 6.21, 6.21), ('s', [], ... | 18 | 15 | 18 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(F)c2)ccccc1 | 11 | 11 | [0.15133554 0.08745117 0.30902276 0.19453126] | [0.14802163 0.24062501 0.84836274 0.53242192] | 13C NMR | 101 MHz | CDCl3 | 195.27, 163.39, 160.94, 136.66, 135.24, 133.68, 132.03, 129.78, 129.70, 128.82, 128.14, 127.92, 127.69, 127.67, 127.21, 125.85, 125.57, 124.34, 124.25, 123.48, 118.70, 118.47, 115.83, 115.62, 100.45, 87.59, 85.08, 58.23, 52.90 | null | [(195.27, None, None), (163.39, None, None), (160.94, None, None), (136.66, None, None), (135.24, None, None), (133.68, None, None), (132.03, None, None), (129.78, None, None), (129.7, None, None), (128.82, None, None), (128.14, None, None), (127.92, None, None), (127.69, None, None), (127.67, None, None), (127.21, Non... | 25 | 23 | 29 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(Cl)c2)ccccc1 | 12 | 12 | [0.15105939 0.0875 0.31509827 0.21328126] | [0.1474693 0.25781252 0.84891508 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 7.2 Hz, 2H), 7.59 (t, J = 7.2 Hz, 1H), 7.47 (t, J = 7.6 Hz, 2H), 7.30 (s, 1H), 7.25-7.20 (m, 3H), 7.18-7.14 (m, 2H), 7.10 (t, J = 7.2 Hz, 1H), 6.97 (d, J = 7.2 Hz, 1H), 6.14 (d, J = 7.2 Hz, 1H), 5.68 (s, 1H), 5.56 (d, J = 7.6 Hz, 1H), 4.92 (d, J = 18.0 Hz, 1H), 4.50 (d, J = 18.0 Hz, 1H) | null | [('d', ['7.2Hz'], '2H', 7.98, 7.98), ('t', ['7.2Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '2H', 7.47, 7.47), ('s', [], '1H', 7.3, 7.3), ('m', [], '3H', 7.25, 7.2), ('m', [], '2H', 7.18, 7.14), ('t', ['7.2Hz'], '1H', 7.1, 7.1), ('d', ['7.2Hz'], '1H', 6.97, 6.97), ('d', ['7.2Hz'], '1H', 6.14, 6.14), ('s', [], '1H', 5.68,... | 18 | 15 | 18 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(Cl)c2)ccccc1 | 12 | 12 | [0.15105939 0.0875 0.31509827 0.21328126] | [0.1474693 0.25781252 0.84891508 0.52421878] | 13C NMR | 101 MHz | CDCl3 | 195.23, 136.65, 135.19, 133.93, 133.68, 132.00, 131.61, 129.88, 129.38, 128.81, 128.61, 128.13, 127.90, 127.16, 125.82, 125.55, 124.14, 123.47, 100.41, 87.89, 84.89, 58.21, 52.88 | null | [(195.23, None, None), (136.65, None, None), (135.19, None, None), (133.93, None, None), (133.68, None, None), (132.0, None, None), (131.61, None, None), (129.88, None, None), (129.38, None, None), (128.81, None, None), (128.61, None, None), (128.13, None, None), (127.9, None, None), (127.16, None, None), (125.82, None... | 25 | 23 | 23 |
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