Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d0cc06468h | CCCCCCCC(=O)Nc1ccccc1 | 27 | 27 | [0.15105939 0.52187501 0.3410573 0.60312502] | [0.14802163 0.61132812 0.85001971 0.64257812] | 13C NMR | 100 MHz | CDCl3 | 171.5, 138.1, 129.1, 124.3, 119.9, 38.0, 31.8, 29.4, 29.2, 25.8, 22.8, 14.2 | null | [(171.5, None, None), (138.1, None, None), (129.1, None, None), (124.3, None, None), (119.9, None, None), (38.0, None, None), (31.8, None, None), (29.4, None, None), (29.2, None, None), (25.8, None, None), (22.8, None, None), (14.2, None, None)] | 14 | 12 | 12 |
10.1039_d0cc06468h | CCCCCCCCCC(=O)Nc1ccccc1 | 27 | 27 | [0.15133554 0.79257818 0.38938526 0.87343751] | [0.14912627 0.88203129 0.85057205 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 7.8 Hz, 2H), 7.31 (t, J = 7.9 Hz, 2H), 7.15 (s, 1H), 7.10 (t, J = 7.4 Hz, 1H), 2.35 (t, J = 7.6 Hz, 2H), 1.76-1.69 (m, 2H), 1.34-1.26 (m, 12H), 0.89-0.86 (m, 3H) | null | [('d', ['7.8Hz'], '2H', 7.51, 7.51), ('t', ['7.9Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.15, 7.15), ('t', ['7.4Hz'], '1H', 7.1, 7.1), ('t', ['7.6Hz'], '2H', 2.35, 2.35), ('m', [], '2H', 1.76, 1.69), ('m', [], '12H', 1.34, 1.26), ('m', [], '3H', 0.89, 0.86)] | 25 | 13 | 25 |
10.1039_d0cc06468h | CCCCCCCCCC(=O)Nc1ccccc1 | 27 | 27 | [0.15133554 0.79257818 0.38938526 0.87343751] | [0.14912627 0.88203129 0.85057205 0.89609381] | 13C NMR | 100 MHz | CDCl3 | 171.5, 138.1, 129.1, 124.3, 119.9, 38.0, 32.0, 29.6, 29.5, 29.43, 29.42, 25.8, 22.8, 14.2 | null | [(171.5, None, None), (138.1, None, None), (129.1, None, None), (124.3, None, None), (119.9, None, None), (38.0, None, None), (32.0, None, None), (29.6, None, None), (29.5, None, None), (29.43, None, None), (29.42, None, None), (25.8, None, None), (22.8, None, None), (14.2, None, None)] | 16 | 14 | 14 |
10.1039_d0cc06468h | O=C(CCC1CCCCC1)Nc1ccccc1 | 28 | 28 | [0.15133554 0.24863283 0.29797637 0.32910156] | [0.14802163 0.33789066 0.84836274 0.36914066] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 7.5 Hz, 2H), 7.31 (t, J = 7.9 Hz, 2H), 7.15 (s, 1H), 7.09 (t, J = 7.4 Hz, 1H), 2.36 (t, J = 7.9 Hz, 2H), 1.75-1.66 (m, 5H), 1.64-1.60 (m, 2H), 1.31-1.16 (m, 4H), 0.95-0.88 (m, 2H) | null | [('d', ['7.5Hz'], '2H', 7.51, 7.51), ('t', ['7.9Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.15, 7.15), ('t', ['7.4Hz'], '1H', 7.09, 7.09), ('t', ['7.9Hz'], '2H', 2.36, 2.36), ('m', [], '5H', 1.75, 1.66), ('m', [], '2H', 1.64, 1.6), ('m', [], '4H', 1.31, 1.16), ('m', [], '2H', 0.95, 0.88)] | 21 | 10 | 21 |
10.1039_d0cc06468h | O=C(CCC1CCCCC1)Nc1ccccc1 | 28 | 28 | [0.15133554 0.24863283 0.29797637 0.32910156] | [0.14802163 0.33789066 0.84836274 0.36914066] | 13C NMR | 100 MHz | CDCl3 | 171.8, 138.1, 129.1, 124.3, 119.9, 37.5, 35.5, 33.2, 33.1, 26.7, 26.4 | null | [(171.8, None, None), (138.1, None, None), (129.1, None, None), (124.3, None, None), (119.9, None, None), (37.5, None, None), (35.5, None, None), (33.2, None, None), (33.1, None, None), (26.7, None, None), (26.4, None, None)] | 15 | 11 | 11 |
10.1039_d0cc06468h | CC(C)(C)CCC(=O)Nc1ccccc1 | 28 | 28 | [0.14995474 0.51875004 0.28030216 0.60000001] | [0.14857395 0.60859379 0.85057205 0.63984379] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 7.9 Hz, 2H), 7.31 (t, J = 8.0 Hz, 2H), 7.21 (s, 1H), 7.09 (t, J = 7.4 Hz, 1H), 2.35-2.31 (m, 2H), 1.67-1.64 (m, 2H), 0.93 (s, 9H) | null | [('d', ['7.9Hz'], '2H', 7.51, 7.51), ('t', ['8.0Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.21, 7.21), ('t', ['7.4Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 2.35, 2.31), ('m', [], '2H', 1.67, 1.64), ('s', [], '9H', 0.93, 0.93)] | 19 | 7 | 19 |
10.1039_d0cc06468h | CC(C)(C)CCC(=O)Nc1ccccc1 | 28 | 28 | [0.14995474 0.51875004 0.28030216 0.60000001] | [0.14857395 0.60859379 0.85057205 0.63984379] | 13C NMR | 100 MHz | CDCl3 | 172.1, 138.2, 129.1, 124.3, 119.9, 39.4, 33.6, 30.3, 29.3 | null | [(172.1, None, None), (138.2, None, None), (129.1, None, None), (124.3, None, None), (119.9, None, None), (39.4, None, None), (33.6, None, None), (30.3, None, None), (29.3, None, None)] | 13 | 9 | 9 |
10.1039_d0cc06468h | O(C(=O)CCc1ccccc1)C(C)(C)C | 28 | 28 | [0.15078323 0.75000007 0.31012739 0.80546878] | [0.14857395 0.81796881 0.80804346 0.84921881] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.25 (m, 2H), 7.21-7.17 (m, 3H), 2.91 (t, J = 7.8 Hz, 2H), 2.44 (t, J = 7.8 Hz, 2H), 1.41 (s, 9H) | null | [('m', [], '2H', 7.3, 7.25), ('m', [], '3H', 7.21, 7.17), ('t', ['7.8Hz'], '2H', 2.91, 2.91), ('t', ['7.8Hz'], '2H', 2.44, 2.44), ('s', [], '9H', 1.41, 1.41)] | 18 | 6 | 18 |
10.1039_d0cc06468h | O(C(=O)CCc1ccccc1)C(C)(C)C | 28 | 28 | [0.15078323 0.75000007 0.31012739 0.80546878] | [0.14857395 0.81796881 0.80804346 0.84921881] | 13C NMR | 100 MHz | CDCl3 | 172.4, 140.9, 128.51, 128.45, 126.2, 80.5, 37.2, 31.3, 28.2 | null | [(172.4, None, None), (140.9, None, None), (128.51, None, None), (128.45, None, None), (126.2, None, None), (80.5, None, None), (37.2, None, None), (31.3, None, None), (28.2, None, None)] | 13 | 9 | 9 |
10.1039_d0cc06468h | O(C(=O)CCc1ccccc1C)C(C)(C)C | 29 | 29 | [0.15105939 0.1513672 0.30957508 0.21171876] | [0.14802163 0.22187501 0.80749112 0.25234376] | 1H NMR | 400 MHz | CDCl3 | 7.16-7.12 (m, 4H), 2.91 (t, J = 8.0 Hz, 2H), 2.51 (t, J = 8.0 Hz, 2H), 2.33 (s, 3H), 1.45 (s, 9H) | null | [('m', [], '4H', 7.16, 7.12), ('t', ['8.0Hz'], '2H', 2.91, 2.91), ('t', ['8.0Hz'], '2H', 2.51, 2.51), ('s', [], '3H', 2.33, 2.33), ('s', [], '9H', 1.45, 1.45)] | 20 | 8 | 20 |
10.1039_d0cc06468h | O(C(=O)CCc1ccccc1C)C(C)(C)C | 29 | 29 | [0.15105939 0.1513672 0.30957508 0.21171876] | [0.14802163 0.22187501 0.80749112 0.25234376] | 13C NMR | 100 MHz | CDCl3 | 172.6, 139.0, 136.1, 130.3, 128.6, 126.4, 126.1, 80.5, 35.9, 28.6, 28.2,19.4 | null | [(172.6, None, None), (139.0, None, None), (136.1, None, None), (130.3, None, None), (128.6, None, None), (126.4, None, None), (126.1, None, None), (80.5, None, None), (35.9, None, None), (28.6, None, None), (28.2, None, None), (19.4, None, None)] | 14 | 12 | 12 |
10.1039_d0cc06468h | O(C(=O)CCc1cccc(C)c1)C(C)(C)C | 29 | 29 | [0.15105939 0.38515626 0.30985125 0.46328126] | [0.14802163 0.47421877 0.80970038 0.50468753] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.16 (m, 1H), 7.03-7.00 (m, 3H), 2.89 (t, J = 7.8 Hz, 2H), 2.54 (t, J = 7.8 Hz, 2H), 2.34 (s, 3H), 1.44 (s, 9H) | null | [('m', [], '1H', 7.2, 7.16), ('m', [], '3H', 7.03, 7.0), ('t', ['7.8Hz'], '2H', 2.89, 2.89), ('t', ['7.8Hz'], '2H', 2.54, 2.54), ('s', [], '3H', 2.34, 2.34), ('s', [], '9H', 1.44, 1.44)] | 20 | 8 | 20 |
10.1039_d0cc06468h | O(C(=O)CCc1cccc(C)c1)C(C)(C)C | 29 | 29 | [0.15105939 0.38515626 0.30985125 0.46328126] | [0.14802163 0.47421877 0.80970038 0.50468753] | 13C NMR | 100 MHz | CDCl3 | 172.5, 140.8, 138.0, 129.3, 128.4, 126.9, 125.4, 80.4, 37.3, 31.2, 28.2, 21.5 | null | [(172.5, None, None), (140.8, None, None), (138.0, None, None), (129.3, None, None), (128.4, None, None), (126.9, None, None), (125.4, None, None), (80.4, None, None), (37.3, None, None), (31.2, None, None), (28.2, None, None), (21.5, None, None)] | 14 | 12 | 12 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc(C)cc1)C(C)(C)C | 29 | 29 | [0.15188787 0.63671875 0.34740898 0.69765626] | [0.14912627 0.70742189 0.80970038 0.73789068] | 1H NMR | 400 MHz | CDCl3 | 7.11-7.10 (m, 4H), 2.88 (t, J = 7.9 Hz, 2H), 2.53 (t, J = 7.9 Hz, 2H), 2.32 (s, 3H), 1.44 (s, 9H) | null | [('m', [], '4H', 7.11, 7.1), ('t', ['7.9Hz'], '2H', 2.88, 2.88), ('t', ['7.9Hz'], '2H', 2.53, 2.53), ('s', [], '3H', 2.32, 2.32), ('s', [], '9H', 1.44, 1.44)] | 20 | 6 | 20 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc(C)cc1)C(C)(C)C | 29 | 29 | [0.15188787 0.63671875 0.34740898 0.69765626] | [0.14912627 0.70742189 0.80970038 0.73789068] | 13C NMR | 100 MHz | CDCl3 | 172.5, 137.8, 135.6, 129.2, 128.3, 80.4, 37.4, 30.8, 28.2, 21.1 | null | [(172.5, None, None), (137.8, None, None), (135.6, None, None), (129.2, None, None), (128.3, None, None), (80.4, None, None), (37.4, None, None), (30.8, None, None), (28.2, None, None), (21.1, None, None)] | 14 | 10 | 10 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc(OC)cc1)C(C)(C)C | 30 | 30 | [0.15188787 0.09296876 0.36011232 0.15351563] | [0.14802163 0.16308594 0.80749112 0.19394532] | 1H NMR | 400 MHz | CDCl3 | 7.13-7.10 (m, 2H), 6.83-6.81 (m, 2H), 3.78 (s, 3H), 2.85 (t, J = 7.8 Hz, 2H), 2.50 (t, J = 7.8 Hz, 2H), 1.42 (s, 9H) | null | [('m', [], '2H', 7.13, 7.1), ('m', [], '2H', 6.83, 6.81), ('s', [], '3H', 3.78, 3.78), ('t', ['7.8Hz'], '2H', 2.85, 2.85), ('t', ['7.8Hz'], '2H', 2.5, 2.5), ('s', [], '9H', 1.42, 1.42)] | 20 | 6 | 20 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc(OC)cc1)C(C)(C)C | 30 | 30 | [0.15188787 0.09296876 0.36011232 0.15351563] | [0.14802163 0.16308594 0.80749112 0.19394532] | 13C NMR | 100 MHz | CDCl3 | 172.5, 158.1, 133.0, 129.4, 113.9, 80.4, 55.4, 37.5, 30.4, 28.2 | null | [(172.5, None, None), (158.1, None, None), (133.0, None, None), (129.4, None, None), (113.9, None, None), (80.4, None, None), (55.4, None, None), (37.5, None, None), (30.4, None, None), (28.2, None, None)] | 14 | 10 | 10 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc(F)cc1)C(C)(C)C | 30 | 30 | [0.15105939 0.32734376 0.33470563 0.38593751] | [0.14857395 0.39746097 0.80970038 0.42734377] | 1H NMR | 400 MHz | CDCl3 | 7.17-7.13 (m, 2H), 6.98-6.93 (m, 2H), 2.87 (t, J = 7.7 Hz, 2H), 2.51 (t, J = 7.7 Hz, 2H), 1.41 (s, 9H) | null | [('m', [], '2H', 7.17, 7.13), ('m', [], '2H', 6.98, 6.93), ('t', ['7.7Hz'], '2H', 2.87, 2.87), ('t', ['7.7Hz'], '2H', 2.51, 2.51), ('s', [], '9H', 1.41, 1.41)] | 17 | 5 | 17 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc(F)cc1)C(C)(C)C | 30 | 30 | [0.15105939 0.32734376 0.33470563 0.38593751] | [0.14857395 0.39746097 0.80970038 0.42734377] | 19F NMR | 376 MHz | CDCl3 | -117.3 | null | [(-117.3, None, None)] | 1 | 1 | 1 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc(F)cc1)C(C)(C)C | 30 | 30 | [0.15105939 0.32734376 0.33470563 0.38593751] | [0.14857395 0.39746097 0.80970038 0.42734377] | 13C NMR | 100 MHz | CDCl3 | 172.2, 161.5 (d, JC-F = 242.2 Hz), 136.5 (d, JC-F = 3.3 Hz), 129.8 (d, JC-F = 7.7 Hz), 115.2 (d, JC-F = 21.1 Hz), 80.6, 37.3, 30.4, 28.2 | null | [(172.2, None, None), (161.5, 'd', 242.2), (136.5, 'd', 3.3), (129.8, 'd', 7.7), (115.2, 'd', 21.1), (80.6, None, None), (37.3, None, None), (30.4, None, None), (28.2, None, None)] | 13 | 9 | 9 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc2ccccc2c1)C(C)(C)C | 30 | 31 | [0.15133554 0.83515629 0.34961824 0.89140628] | [0.14802163 0.08925782 0.80528186 0.12128907] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.77 (m, 3H), 7.65 (s, 1H), 7.48-7.41 (m, 2H), 7.35 (dd, J = 8.4, 1.7 Hz, 1H), 3.09 (t, J = 7.8 Hz, 2H), 2.64 (t, J = 7.8 Hz, 2H), 1.43 (s, 9H) | null | [('m', [], '3H', 7.82, 7.77), ('s', [], '1H', 7.65, 7.65), ('m', [], '2H', 7.48, 7.41), ('dd', ['8.4Hz', '1.7Hz'], '1H', 7.35, 7.35), ('t', ['7.8Hz'], '2H', 3.09, 3.09), ('t', ['7.8Hz'], '2H', 2.64, 2.64), ('s', [], '9H', 1.43, 1.43)] | 20 | 10 | 20 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc2ccccc2c1)C(C)(C)C | 30 | 31 | [0.15133554 0.83515629 0.34961824 0.89140628] | [0.14802163 0.08925782 0.80528186 0.12128907] | 13C NMR | 100 MHz | CDCl3 | 172.4, 138.4, 133.7, 132.2, 128.1, 127.7, 127.6, 127.2, 126.6, 126.1, 125.4, 80.5, 37.2, 31.4, 28.2 | null | [(172.4, None, None), (138.4, None, None), (133.7, None, None), (132.2, None, None), (128.1, None, None), (127.7, None, None), (127.6, None, None), (127.2, None, None), (126.6, None, None), (126.1, None, None), (125.4, None, None), (80.5, None, None), (37.2, None, None), (31.4, None, None), (28.2, None, None)] | 17 | 15 | 15 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc2c(c1)OCO2)C(C)(C)C | 31 | 31 | [0.15133554 0.25351565 0.3479613 0.31132815] | [0.14802163 0.3230469 0.80859575 0.3542969 ] | 1H NMR | 400 MHz | CDCl3 | 6.73-6.69 (m, 2H), 6.74 (dd, J = 7.6, 1.6 Hz, 1H), 5.91 (s, 2H), 2.82 (t, J = 7.7 Hz, 2H), 2.48 (t, J = 7.7 Hz, 2H), 1.42 (s, 9H) | null | [('m', [], '2H', 6.73, 6.69), ('dd', ['7.6Hz', '1.6Hz'], '1H', 6.74, 6.74), ('s', [], '2H', 5.91, 5.91), ('t', ['7.7Hz'], '2H', 2.82, 2.82), ('t', ['7.7Hz'], '2H', 2.48, 2.48), ('s', [], '9H', 1.42, 1.42)] | 18 | 7 | 18 |
10.1039_d0cc06468h | O(C(=O)CCc1ccc2c(c1)OCO2)C(C)(C)C | 31 | 31 | [0.15133554 0.25351565 0.3479613 0.31132815] | [0.14802163 0.3230469 0.80859575 0.3542969 ] | 13C NMR | 100 MHz | CDCl3 | 172.3, 147.7, 145.9, 134.7, 121.2, 108.9, 108.3, 100.9, 80.5, 37.5, 31.0, 28.2 | null | [(172.3, None, None), (147.7, None, None), (145.9, None, None), (134.7, None, None), (121.2, None, None), (108.9, None, None), (108.3, None, None), (100.9, None, None), (80.5, None, None), (37.5, None, None), (31.0, None, None), (28.2, None, None)] | 14 | 12 | 12 |
10.1039_d0cc06468h | O(C(=O)CCc1cc(OC)c(OC)c(OC)c1)C(C)(C)C | 31 | 31 | [0.15133554 0.48593752 0.35735072 0.56406252] | [0.14857395 0.57500003 0.80749112 0.60546879] | 1H NMR | 400 MHz | CDCl3 | 6.40 (s, 2H), 3.82 (s, 6H), 3.80 (s, 3H), 2.84 (t, J = 7.7 Hz, 2H), 2.51 (t, J = 7.7 Hz, 2H), 1.41 (s, 9H) | null | [('s', [], '2H', 6.4, 6.4), ('s', [], '6H', 3.82, 3.82), ('s', [], '3H', 3.8, 3.8), ('t', ['7.7Hz'], '2H', 2.84, 2.84), ('t', ['7.7Hz'], '2H', 2.51, 2.51), ('s', [], '9H', 1.41, 1.41)] | 24 | 6 | 24 |
10.1039_d0cc06468h | O(C(=O)CCc1cc(OC)c(OC)c(OC)c1)C(C)(C)C | 31 | 31 | [0.15133554 0.48593752 0.35735072 0.56406252] | [0.14857395 0.57500003 0.80749112 0.60546879] | 13C NMR | 100 MHz | CDCl3 | 172.3, 153.2, 136.7, 136.4, 105.3, 80.5, 60.9, 56.1, 37.3, 31.6, 28.2 | null | [(172.3, None, None), (153.2, None, None), (136.7, None, None), (136.4, None, None), (105.3, None, None), (80.5, None, None), (60.9, None, None), (56.1, None, None), (37.3, None, None), (31.6, None, None), (28.2, None, None)] | 16 | 11 | 11 |
10.1039_d0cc06468h | C(CCc1ccc2ccccc2c1)#N | 31 | 31 | [0.15078323 0.73906253 0.31647907 0.77812503] | [0.1474693 0.78984378 0.80472952 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.80 (m, 3H), 7.69 (s, 1H), 7.52-7.45 (m, 2H), 7.35 (dd, J = 8.4, 1.8 Hz, 1H), 3.14 (t, J = 7.4 Hz, 2H), 2.72 (t, J = 7.4 Hz, 2H) | null | [('m', [], '3H', 7.84, 7.8), ('s', [], '1H', 7.69, 7.69), ('m', [], '2H', 7.52, 7.45), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.35, 7.35), ('t', ['7.4Hz'], '2H', 3.14, 3.14), ('t', ['7.4Hz'], '2H', 2.72, 2.72)] | 11 | 9 | 11 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccccc2)c2ccccc21)(OC)=O | 2 | 2 | [0.45234968 0.10761719 0.55949964 0.19433596] | [0.15133554 0.22265627 0.84394423 0.34921877] | 1H NMR | 600 MHz | CDCl3 | 8.00 (d, J = 8.2 Hz, 1H), 7.39 (t, J = 7.6 Hz, 1H), 7.36-7.29 (m, 3H), 7.22-7.16 (m, 4H), 4.77 (s, 1H), 4.01 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 8.0, 8.0), ('t', ['7.6Hz'], '1H', 7.39, 7.39), ('m', [], '3H', 7.36, 7.29), ('m', [], '4H', 7.22, 7.16), ('s', [], '1H', 4.77, 4.77), ('s', [], '3H', 4.01, 4.01)] | 13 | 9 | 13 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccccc2)c2cc(C)ccc21)(OC)=O | 2 | 2 | [0.44240792 0.40390627 0.56888912 0.48984377] | [0.15244018 0.51953129 0.85278131 0.64609381] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 8.3 Hz, 1H), 7.39-7.27 (m, 3H), 7.23-7.13 (m, 3H), 6.98 (s, 1H), 4.72 (s, 1H), 4.00 (s, 3H), 2.32 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 7.86, 7.86), ('m', [], '3H', 7.39, 7.27), ('m', [], '3H', 7.23, 7.13), ('s', [], '1H', 6.98, 6.98), ('s', [], '1H', 4.72, 4.72), ('s', [], '3H', 4.0, 4.0), ('s', [], '3H', 2.32, 2.32)] | 15 | 9 | 15 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccccc2)c2cc(C)ccc21)(OC)=O | 2 | 2 | [0.44240792 0.40390627 0.56888912 0.48984377] | [0.15244018 0.51953129 0.85278131 0.64609381] | 13C NMR | 100 MHz | CDCl3 | 172.9, 150.6, 136.6, 135.5, 133.7, 128.2, 127.9, 127.5, 126.9, 126.5, 124.6, 114.0, 52.8, 51.6, 20.0 | null | [(172.9, None, None), (150.6, None, None), (136.6, None, None), (135.5, None, None), (133.7, None, None), (128.2, None, None), (127.9, None, None), (127.5, None, None), (126.9, None, None), (126.5, None, None), (124.6, None, None), (114.0, None, None), (52.8, None, None), (51.6, None, None), (20.0, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccccc2)c2cc(OC)ccc21)(OC)=O | 2 | 2 | [0.42252443 0.70898445 0.56833678 0.79570315] | [0.15078323 0.82500003 0.84394423 0.89687501] | 1H NMR | 600 MHz | CDCl3 | 7.92 (d, J = 9.0 Hz, 1H), 7.33 (dq, J = 14.4, 7.1 Hz, 3H), 7.19 (d, J = 7.1 Hz, 2H), 6.91 (dd, J = 8.9, 2.4 Hz, 1H), 6.73 (d, J = 1.7 Hz, 1H), 4.74 (s, 1H), 3.99 (s, 3H), 3.77 (s, 3H) | null | [('d', ['9.0Hz'], '1H', 7.92, 7.92), ('dq', ['14.4Hz', '7.1Hz'], '3H', 7.33, 7.33), ('d', ['7.1Hz'], '2H', 7.19, 7.19), ('dd', ['8.9Hz', '2.4Hz'], '1H', 6.91, 6.91), ('d', ['1.7Hz'], '1H', 6.73, 6.73), ('s', [], '1H', 4.74, 4.74), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 3.77, 3.77)] | 15 | 9 | 15 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccccc2)c2cc(OC)ccc21)(OC)=O | 2 | 2 | [0.42252443 0.70898445 0.56833678 0.79570315] | [0.15078323 0.82500003 0.84394423 0.89687501] | 13C NMR | 100 MHz | CDCl3 | 172.8, 156.2, 150.6, 135.1, 132.3, 128.0, 127.8, 127.5, 127.0, 115.2, 112.8, 110.0, 54.6, 52.8, 51.8 | null | [(172.8, None, None), (156.2, None, None), (150.6, None, None), (135.1, None, None), (132.3, None, None), (128.0, None, None), (127.8, None, None), (127.5, None, None), (127.0, None, None), (115.2, None, None), (112.8, None, None), (110.0, None, None), (54.6, None, None), (52.8, None, None), (51.8, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccc(F)cc2)c2ccccc21)(OC)=O | 3 | 3 | [0.44627415 0.22871094 0.55231953 0.33300781] | [0.15188787 0.36171876 0.85057205 0.48828129] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.2 Hz, 1H), 7.40 (t, J = 7.8 Hz, 1H), 7.24-7.11 (m, 4H), 7.07-6.97 (m, 2H), 4.75 (s, 1H), 4.01 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 8.0, 8.0), ('t', ['7.8Hz'], '1H', 7.4, 7.4), ('m', [], '4H', 7.24, 7.11), ('m', [], '2H', 7.07, 6.97), ('s', [], '1H', 4.75, 4.75), ('s', [], '3H', 4.01, 4.01)] | 12 | 8 | 12 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccc(C)cc2)c2ccccc21)(OC)=O | 3 | 3 | [0.44627415 0.55390629 0.55342416 0.65546879] | [0.15133554 0.68515631 0.84394423 0.81250007] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 8.2 Hz, 1H), 7.36-7.24 (m, 1H), 7.11 (ddd, J = 22.1, 10.5, 4.4 Hz, 4H), 7.00 (d, J = 8.1 Hz, 2H), 4.65 (s, 1H), 3.93 (s, 3H), 2.26 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 7.92, 7.92), ('m', [], '1H', 7.36, 7.24), ('ddd', ['22.1Hz', '10.5Hz', '4.4Hz'], '4H', 7.11, 7.11), ('d', ['8.1Hz'], '2H', 7.0, 7.0), ('s', [], '1H', 4.65, 4.65), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 2.26, 2.26)] | 15 | 9 | 15 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccc(C)cc2)c2cc(OC)ccc21)(OC)=O | 4 | 4 | [0.42307674 0.11816407 0.56833678 0.21953126] | [0.15133554 0.25000002 0.84394423 0.40507815] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 8.9 Hz, 1H), 7.04 (dd, J = 30.1, 8.0 Hz, 4H), 6.83 (ddd, J = 9.0, 2.7, 0.7 Hz, 1H), 6.65 (dd, J = 2.6, 0.9 Hz, 1H), 4.63 (s, 1H), 3.92 (s, 3H), 3.69 (s, 3H), 2.26 (s, 3H) | null | [('d', ['8.9Hz'], '1H', 7.84, 7.84), ('dd', ['30.1Hz', '8.0Hz'], '4H', 7.04, 7.04), ('ddd', ['9.0Hz', '2.7Hz', '0.7Hz'], '1H', 6.83, 6.83), ('dd', ['2.6Hz', '0.9Hz'], '1H', 6.65, 6.65), ('s', [], '1H', 4.63, 4.63), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.69, 3.69), ('s', [], '3H', 2.26, 2.26)] | 17 | 9 | 17 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccc(C)cc2)c2cc(OC)ccc21)(OC)=O | 4 | 4 | [0.42307674 0.11816407 0.56833678 0.21953126] | [0.15133554 0.25000002 0.84394423 0.40507815] | 13C NMR | 100 MHz | CDCl3 | 172.9, 156.2, 150.6, 136.8, 132.3, 132.1, 128.7, 128.0, 127.3, 115.1, 112.7, 109.9, 54.6, 52.8, 51.5, 20.1 | null | [(172.9, None, None), (156.2, None, None), (150.6, None, None), (136.8, None, None), (132.3, None, None), (132.1, None, None), (128.7, None, None), (128.0, None, None), (127.3, None, None), (115.1, None, None), (112.7, None, None), (109.9, None, None), (54.6, None, None), (52.8, None, None), (51.5, None, None), (20.1, ... | 18 | 16 | 16 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccc(F)cc2)c2cc(C)ccc21)(OC)=O | 4 | 4 | [0.44296026 0.46953128 0.56833678 0.57421879] | [0.15188787 0.60234378 0.84339189 0.72890626] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 8.3 Hz, 1H), 7.17-7.04 (m, 3H), 6.96 (dd, J = 12.0, 5.2 Hz, 2H), 6.90 (s, 1H), 4.63 (s, 1H), 3.93 (s, 3H), 2.26 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 7.8, 7.8), ('m', [], '3H', 7.17, 7.04), ('dd', ['12.0Hz', '5.2Hz'], '2H', 6.96, 6.96), ('s', [], '1H', 6.9, 6.9), ('s', [], '1H', 4.63, 4.63), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 2.26, 2.26)] | 14 | 8 | 14 |
10.1021_acscatal.8b05019 | C(N1C(=O)C(c2ccc(F)cc2)c2cc(C)ccc21)(OC)=O | 4 | 4 | [0.44296026 0.46953128 0.56833678 0.57421879] | [0.15188787 0.60234378 0.84339189 0.72890626] | 13C NMR | 100 MHz | CDCl3 | 172.8, 162.7, 160.2, 150.5, 136.5, 133.9, 131.0, 129.2, 128.4, 126.2, 124.5, 115.0, 114.8, 114.1, 52.9, 50.7, 20.0 | null | [(172.8, None, None), (162.7, None, None), (160.2, None, None), (150.5, None, None), (136.5, None, None), (133.9, None, None), (131.0, None, None), (129.2, None, None), (128.4, None, None), (126.2, None, None), (124.5, None, None), (115.0, None, None), (114.8, None, None), (114.1, None, None), (52.9, None, None), (50.7... | 17 | 15 | 17 |
10.1021_jacs.9b13391 | C=CC1=NCC(c2ccccc2)(c2ccccc2)O1 | 3 | 3 | [0.12562041 0.12128907 0.23531711 0.22558596] | [0.11424633 0.2652344 0.8826287 0.50820314] | 1H NMR | 400 MHz | DMSO-d6 | 4.48 (s, 2H), 5.86 (dd, J = 10.4, 2.0 Hz, 1H), 6.28 (dd, J = 17.5, 2.0 Hz, 1H), 6.37 (dd, J = 17.5, 10.4 Hz, 1H), 7.27-7.32 (m, 2H), 7.35-7.45 (m, 8H) | null | [('s', [], '2H', 4.48, 4.48), ('dd', ['10.4Hz', '2.0Hz'], '1H', 5.86, 5.86), ('dd', ['17.5Hz', '2.0Hz'], '1H', 6.28, 6.28), ('dd', ['17.5Hz', '10.4Hz'], '1H', 6.37, 6.37), ('m', [], '2H', 7.32, 7.27), ('m', [], '8H', 7.45, 7.35)] | 15 | 6 | 15 |
10.1021_jacs.9b13391 | C=CC1=NCC(c2ccccc2)(c2ccccc2)O1 | 3 | 3 | [0.12562041 0.12128907 0.23531711 0.22558596] | [0.11424633 0.2652344 0.8826287 0.50820314] | 13C NMR | 101 MHz | DMSO-d6 | 161.1, 144.3, 128.5, 127.6, 126.7, 125.2, 124.8, 89.0, 67.9 | null | [(161.1, None, None), (144.3, None, None), (128.5, None, None), (127.6, None, None), (126.7, None, None), (125.2, None, None), (124.8, None, None), (89.0, None, None), (67.9, None, None)] | 17 | 9 | 9 |
10.1021_jacs.9b13391 | C=C1C(=O)C(C)(C)C(=O)N1Cc1ccccc1 | 4 | 4 | [0.1251149 0.09765626 0.27120864 0.17441407] | [0.11475184 0.20195314 0.8826287 0.46953128] | 1H NMR | 400 MHz | DMSO-d6 | 1.21 (s, 6H), 4.71 (d, J = 2.1 Hz, 1H), 4.84 (s, 2H), 5.05 (d, J = 2.1 Hz, 1H), 7.24-7.31 (m, 3H), 7.31-7.4 (m, 2H) | null | [('s', [], '6H', 1.21, 1.21), ('d', ['2.1Hz'], '1H', 4.71, 4.71), ('s', [], '2H', 4.84, 4.84), ('d', ['2.1Hz'], '1H', 5.05, 5.05), ('m', [], '3H', 7.31, 7.24), ('m', [], '2H', 7.4, 7.31)] | 15 | 6 | 15 |
10.1021_jacs.9b13391 | C=C1C(=O)C(C)(C)C(=O)N1Cc1ccccc1 | 4 | 4 | [0.1251149 0.09765626 0.27120864 0.17441407] | [0.11475184 0.20195314 0.8826287 0.46953128] | 13C NMR | 101 MHz | DMSO-d6 | 199.7, 175.0, 140.1, 135.4, 128.6, 127.4, 127.0, 92.3, 44.7, 42.6, 20.1 | null | [(199.7, None, None), (175.0, None, None), (140.1, None, None), (135.4, None, None), (128.6, None, None), (127.4, None, None), (127.0, None, None), (92.3, None, None), (44.7, None, None), (42.6, None, None), (20.1, None, None)] | 14 | 11 | 11 |
10.1021_jacs.9b13391 | C=CC1=Nc2ccccc2C(C)(C)O1 | 4 | 4 | [0.12460938 0.52773439 0.231273 0.60351566] | [0.11424633 0.6195313 0.88363977 0.88828131] | 1H NMR | 400 MHz | DMSO-d6 | 1.58 (s, 6H), 5.74 (dd, J = 10.4, 1.8 Hz, 1H), 6.14 (dd, J = 17.4, 1.8 Hz, 1H), 6.28 (dd, J = 17.4, 10.4 Hz, 1H), 7.07-7.14 (m, 1H), 7.18-7.24 (m, 1H), 7.25-7.31 (m, 2H) | null | [('s', [], '6H', 1.58, 1.58), ('dd', ['10.4Hz', '1.8Hz'], '1H', 5.74, 5.74), ('dd', ['17.4Hz', '1.8Hz'], '1H', 6.14, 6.14), ('dd', ['17.4Hz', '10.4Hz'], '1H', 6.28, 6.28), ('m', [], '1H', 7.14, 7.07), ('m', [], '1H', 7.24, 7.18), ('m', [], '2H', 7.31, 7.25)] | 13 | 7 | 13 |
10.1021_jacs.9b13391 | C=CC1=Nc2ccccc2C(C)(C)O1 | 4 | 4 | [0.12460938 0.52773439 0.231273 0.60351566] | [0.11424633 0.6195313 0.88363977 0.88828131] | 13C NMR | 101 MHz | DMSO-d6 | 155.5, 137.9, 131.7, 131.4, 128.4, 126.9, 124.9, 124.4, 122.8, 77.6, 27.9 | null | [(155.5, None, None), (137.9, None, None), (131.7, None, None), (131.4, None, None), (128.4, None, None), (126.9, None, None), (124.9, None, None), (124.4, None, None), (122.8, None, None), (77.6, None, None), (27.9, None, None)] | 12 | 11 | 11 |
10.1021_jacs.9b13391 | C/C=C/C(=O)Nc1ccccc1C(C)(C)O | 5 | 5 | [0.12486213 0.14335939 0.23506436 0.25546877] | [0.11424633 0.28281252 0.8826287 0.55000005] | 1H NMR | 400 MHz | DMSO-d6 | 1.53 (s, 6H), 1.88 (dd, J = 6.8, 1.7 Hz, 3H), 5.96-6.02 (m, 1H), 6.14 (s, 1H), 6.76 (dq, J = 15.2, 6.8 Hz, 1H), 7.02 (td, J = 7.8, 1.5 Hz, 1H), 7.22 (ddd, J = 8.3, 7.8, 1.5 Hz, 1H), 7.29 (dd, J = 7.8, 1.5 Hz, 1H), 8.20 (d, J = 8.3 Hz, 1H), 10.59 (s, 1H) | null | [('s', [], '6H', 1.53, 1.53), ('dd', ['6.8Hz', '1.7Hz'], '3H', 1.88, 1.88), ('m', [], '1H', 6.02, 5.96), ('s', [], '1H', 6.14, 6.14), ('dq', ['15.2Hz', '6.8Hz'], '1H', 6.76, 6.76), ('td', ['7.8Hz', '1.5Hz'], '1H', 7.02, 7.02), ('ddd', ['8.3Hz', '7.8Hz', '1.5Hz'], '1H', 7.22, 7.22), ('dd', ['7.8Hz', '1.5Hz'], '1H', 7.29... | 17 | 10 | 17 |
10.1021_jacs.9b13391 | C/C=C/C(=O)Nc1ccccc1C(C)(C)O | 5 | 5 | [0.12486213 0.14335939 0.23506436 0.25546877] | [0.11424633 0.28281252 0.8826287 0.55000005] | 13C NMR | 101 MHz | DMSO-d6 | 162.6, 139.5, 137.1, 127.1, 126.9, 125.4, 123.1, 121.6, 72.8, 30.0, 17.4 | null | [(162.6, None, None), (139.5, None, None), (137.1, None, None), (127.1, None, None), (126.9, None, None), (125.4, None, None), (123.1, None, None), (121.6, None, None), (72.8, None, None), (30.0, None, None), (17.4, None, None)] | 13 | 12 | 11 |
10.1021_jacs.9b13391 | C/C=C/C1=Nc2ccccc2C(C)(C)O1 | 5 | 5 | [0.12385112 0.59687505 0.24315259 0.68046878] | [0.11475184 0.70859381 0.88313423 0.9054688 ] | 1H NMR | 400 MHz | DMSO-d6 | 1.55 (s, 6H), 1.88 (dd, J = 6.9, 1.6 Hz, 3H), 5.99 (dq, J = 15.5, 1.6 Hz, 1H), 6.71 (dq, J = 15.5, 6.9 Hz, 1H), 7.05-7.08 (m, 1H), 7.15-7.2 (m, 1H), 7.23-7.28 (m, 2H) | null | [('s', [], '6H', 1.55, 1.55), ('dd', ['6.9Hz', '1.6Hz'], '3H', 1.88, 1.88), ('dq', ['15.5Hz', '1.6Hz'], '1H', 5.99, 5.99), ('dq', ['15.5Hz', '6.9Hz'], '1H', 6.71, 6.71), ('m', [], '1H', 7.08, 7.05), ('m', [], '1H', 7.2, 7.15), ('m', [], '2H', 7.28, 7.23)] | 15 | 8 | 15 |
10.1021_jacs.9b13391 | C/C=C/C1=Nc2ccccc2C(C)(C)O1 | 5 | 5 | [0.12385112 0.59687505 0.24315259 0.68046878] | [0.11475184 0.70859381 0.88313423 0.9054688 ] | 13C NMR | 101 MHz | DMSO-d6 | 155.7, 138.3, 138.1, 131.4, 128.3, 126.4, 125.8, 124.1, 122.7, 77.3, 27.8, 17.8 | null | [(155.7, None, None), (138.3, None, None), (138.1, None, None), (131.4, None, None), (128.3, None, None), (126.4, None, None), (125.8, None, None), (124.1, None, None), (122.7, None, None), (77.3, None, None), (27.8, None, None), (17.8, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | C=C(C)C(=O)Nc1ccccc1C(C)(C)O | 6 | 6 | [0.12473576 0.13027344 0.23519072 0.23222657] | [0.11424633 0.26015627 0.88212326 0.52812503] | 1H NMR | 400 MHz | DMSO-d6 | 1.54 (s, 6H), 1.99 (dd, J = 1.4, 0.9 Hz, 3H), 5.51-5.54 (m, 1H), 5.8-5.83 (m, 1H), 6.24 (s, 1H), 6.99-7.08 (m, 1H), 7.21-7.26 (m, 1H), 7.29 (dd, J = 7.8, 1.4 Hz, 1H), 8.29 (dd, J = 8.2, 1.4 Hz, 1H), 11.05 (s, 1H) | null | [('s', [], '6H', 1.54, 1.54), ('dd', ['1.4Hz', '0.9Hz'], '3H', 1.99, 1.99), ('m', [], '1H', 5.54, 5.51), ('m', [], '1H', 5.83, 5.8), ('s', [], '1H', 6.24, 6.24), ('m', [], '1H', 7.08, 6.99), ('m', [], '1H', 7.26, 7.21), ('dd', ['7.8Hz', '1.4Hz'], '1H', 7.29, 7.29), ('dd', ['8.2Hz', '1.4Hz'], '1H', 8.29, 8.29), ('s', []... | 17 | 9 | 17 |
10.1021_jacs.9b13391 | C=C(C)C(=O)Nc1ccccc1C(C)(C)O | 6 | 6 | [0.12473576 0.13027344 0.23519072 0.23222657] | [0.11424633 0.26015627 0.88212326 0.52812503] | 13C NMR | 101 MHz | DMSO-d6 | 164.6, 140.6, 137.1, 135.9, 127.2, 125.4, 123.1, 121.0, 119.9, 72.9, 30.0, 18.4 | null | [(164.6, None, None), (140.6, None, None), (137.1, None, None), (135.9, None, None), (127.2, None, None), (125.4, None, None), (123.1, None, None), (121.0, None, None), (119.9, None, None), (72.9, None, None), (30.0, None, None), (18.4, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | C=C(C)C1=Nc2ccccc2C(C)(C)O1 | 6 | 6 | [0.12309284 0.56406252 0.24214155 0.63750003] | [0.11525736 0.6789063 0.8826287 0.85390627] | 1H NMR | 400 MHz | DMSO-d6 | 1.56 (s, 6H), 2.00 (s, 3H), 5.52-5.56 (m, 1H), 5.95 (s, 1H), 7.11-7.15 (m, 1H), 7.19-7.24 (m, 1H), 7.25-7.31 (2H, m) | null | [('s', [], '6H', 1.56, 1.56), ('s', [], '3H', 2.0, 2.0), ('m', [], '1H', 5.56, 5.52), ('s', [], '1H', 5.95, 5.95), ('m', [], '1H', 7.15, 7.11), ('m', [], '1H', 7.24, 7.19), ('m', [], '2H', 7.31, 7.25)] | 15 | 7 | 15 |
10.1021_jacs.9b13391 | C=C(C)C1=Nc2ccccc2C(C)(C)O1 | 6 | 6 | [0.12309284 0.56406252 0.24214155 0.63750003] | [0.11525736 0.6789063 0.8826287 0.85390627] | 13C NMR | 101 MHz | DMSO-d6 | 156.6, 138.0, 137.9, 131.5, 128.3, 126.9, 124.6, 122.7, 121.2, 77.4, 27.7, 18.4 | null | [(156.6, None, None), (138.0, None, None), (137.9, None, None), (131.5, None, None), (128.3, None, None), (126.9, None, None), (124.6, None, None), (122.7, None, None), (121.2, None, None), (77.4, None, None), (27.7, None, None), (18.4, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | C#CC(=O)Nc1ccccc1C(C)(C)O | 7 | 7 | [0.12460938 0.09414063 0.23177851 0.19179689] | [0.11424633 0.21875002 0.8826287 0.44023441] | 1H NMR | 400 MHz | CDCl3 | 1.54 (s, 6H), 4.39 (s, 1H), 6.30 (s, 1H), 7.04-7.14 (m, 1H), 7.25 (td, J = 7.9, 1.4 Hz, 1H), 7.29-7.37 (m, 1H), 8.03-8.11 (m, 1H), 11.1-11.25 (m, 1H) | null | [('s', [], '6H', 1.54, 1.54), ('s', [], '1H', 4.39, 4.39), ('s', [], '1H', 6.3, 6.3), ('m', [], '1H', 7.14, 7.04), ('td', ['7.9Hz', '1.4Hz'], '1H', 7.25, 7.25), ('m', [], '1H', 7.37, 7.29), ('m', [], '1H', 8.11, 8.03), ('m', [], '1H', 11.25, 11.1)] | 13 | 8 | 13 |
10.1021_jacs.9b13391 | C#CC(=O)Nc1ccccc1C(C)(C)O | 7 | 7 | [0.12460938 0.09414063 0.23177851 0.19179689] | [0.11424633 0.21875002 0.8826287 0.44023441] | 13C NMR | 101 MHz | DMSO-d6 | 148.7, 136.3, 135.9, 127.3, 125.7, 124.2, 121.8, 78.5, 76.5, 72.9, 30.1 | null | [(148.7, None, None), (136.3, None, None), (135.9, None, None), (127.3, None, None), (125.7, None, None), (124.2, None, None), (121.8, None, None), (78.5, None, None), (76.5, None, None), (72.9, None, None), (30.1, None, None)] | 12 | 11 | 11 |
10.1021_jacs.9b13391 | C#CC1=Nc2ccccc2C(C)(C)O1 | 7 | 7 | [0.12435663 0.47500002 0.24315259 0.54062502] | [0.11475184 0.58203129 0.8826287 0.82578131] | 1H NMR | 400 MHz | DMSO-d6 | 1.60 (s, 6H), 4.40 (s, 1H), 7.06-7.14 (m, 1H), 7.22-7.35 (m, 3H) | null | [('s', [], '6H', 1.6, 1.6), ('s', [], '1H', 4.4, 4.4), ('m', [], '1H', 7.14, 7.06), ('m', [], '3H', 7.35, 7.22)] | 11 | 6 | 11 |
10.1021_jacs.9b13391 | C#CC1=Nc2ccccc2C(C)(C)O1 | 7 | 7 | [0.12435663 0.47500002 0.24315259 0.54062502] | [0.11475184 0.58203129 0.8826287 0.82578131] | 13C NMR | 126 MHz | DMSO-d6 | 142.4, 136.8, 131.2, 128.6, 128.1, 124.4, 123.1, 79.6, 79.1, 77.3, 28.1 | null | [(142.4, None, None), (136.8, None, None), (131.2, None, None), (128.6, None, None), (128.1, None, None), (124.4, None, None), (123.1, None, None), (79.6, None, None), (79.1, None, None), (77.3, None, None), (28.1, None, None)] | 12 | 11 | 11 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1C(C)(C)O | 8 | 8 | [0.12460938 0.09746094 0.2454274 0.19960939] | [0.11475184 0.22617188 0.8826287 0.44804691] | 1H NMR | 400 MHz | DMSO-d6 | 1.53 (s, 6H), 2.03 (s, 3H), 6.23 (s, 1H), 7.01-7.1 (m, 1H), 7.18-7.27 (m, 1H), 7.27-7.34 (m, 1H), 8.08 (d, J = 8.0 Hz, 1H), 10.90 (s, 1H) | null | [('s', [], '6H', 1.53, 1.53), ('s', [], '3H', 2.03, 2.03), ('s', [], '1H', 6.23, 6.23), ('m', [], '1H', 7.1, 7.01), ('m', [], '1H', 7.27, 7.18), ('m', [], '1H', 7.34, 7.27), ('d', ['8.0Hz'], '1H', 8.08, 8.08), ('s', [], '1H', 10.9, 10.9)] | 15 | 8 | 15 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1C(C)(C)O | 8 | 8 | [0.12460938 0.09746094 0.2454274 0.19960939] | [0.11475184 0.22617188 0.8826287 0.44804691] | 13C NMR | 101 MHz | DMSO-d6 | 149.6, 136.2, 136.1, 127.2, 125.5, 123.8, 121.7, 83.8, 75.9, 72.8, 30.1, 3.0 | null | [(149.6, None, None), (136.2, None, None), (136.1, None, None), (127.2, None, None), (125.5, None, None), (123.8, None, None), (121.7, None, None), (83.8, None, None), (75.9, None, None), (72.8, None, None), (30.1, None, None), (3.0, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2C(C)(C)O1 | 8 | 8 | [0.12435663 0.48437504 0.27045039 0.56093752] | [0.11475184 0.58906255 0.8826287 0.80859383] | 1H NMR | 400 MHz | DMSO-d6 | 1.57 (s, 6H), 2.05 (s, 3H), 7.05 (dd, J = 8.0, 1.5 Hz, 1H), 7.2-7.31 (m, 3H) | null | [('s', [], '6H', 1.57, 1.57), ('s', [], '3H', 2.05, 2.05), ('dd', ['8.0Hz', '1.5Hz'], '1H', 7.05, 7.05), ('m', [], '3H', 7.31, 7.2)] | 13 | 6 | 13 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2C(C)(C)O1 | 8 | 8 | [0.12435663 0.48437504 0.27045039 0.56093752] | [0.11475184 0.58906255 0.8826287 0.80859383] | 13C NMR | 101 MHz | DMSO-d6 | 143.1, 137.3, 131.1, 128.5, 127.5, 124.1, 122.9, 86.3, 79.1, 74.4, 28.0, 3.3 | null | [(143.1, None, None), (137.3, None, None), (131.1, None, None), (128.5, None, None), (127.5, None, None), (124.1, None, None), (122.9, None, None), (86.3, None, None), (79.1, None, None), (74.4, None, None), (28.0, None, None), (3.3, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | COc1cccc(C(C)(C)O)c1N | 9 | 9 | [0.12309284 0.09726563 0.22369028 0.18203127] | [0.11475184 0.20937502 0.88313423 0.38437502] | 1H NMR | 400 MHz | DMSO-d6 | 1.50 (s, 6H), 3.76 (s, 3H), 5.07 (s, 2H), 5.20 (s, 1H), 6.49 (t, J = 7.9 Hz, 1H), 6.69 (dd, J = 7.9, 1.1 Hz, 1H), 6.73 (dd, J = 7.9, 1.1 Hz, 1H) | null | [('s', [], '6H', 1.5, 1.5), ('s', [], '3H', 3.76, 3.76), ('s', [], '2H', 5.07, 5.07), ('s', [], '1H', 5.2, 5.2), ('t', ['7.9Hz'], '1H', 6.49, 6.49), ('dd', ['7.9Hz', '1.1Hz'], '1H', 6.69, 6.69), ('dd', ['7.9Hz', '1.1Hz'], '1H', 6.73, 6.73)] | 15 | 7 | 15 |
10.1021_jacs.9b13391 | COc1cccc(C(C)(C)O)c1N | 9 | 9 | [0.12309284 0.09726563 0.22369028 0.18203127] | [0.11475184 0.20937502 0.88313423 0.38437502] | 13C NMR | 101 MHz | DMSO-d6 | 146.9, 135.7, 131.0, 117.7, 115.1, 109.0, 72.1, 55.5, 29.2 | null | [(146.9, None, None), (135.7, None, None), (131.0, None, None), (117.7, None, None), (115.1, None, None), (109.0, None, None), (72.1, None, None), (55.5, None, None), (29.2, None, None)] | 10 | 9 | 9 |
10.1021_jacs.9b13391 | CC#CC1=Nc2c(OC)cccc2C(C)(C)O1 | 9 | 10 | [0.12359835 0.77578127 0.26969212 0.86015628] | [0.11424633 0.09394532 0.8826287 0.31464846] | 1H NMR | 400 MHz | DMSO-d6 | 1.54 (s, 6H), 2.04 (s, 3H), 3.77 (s, 3H), 6.83 (dd, J = 7.8, 1.1 Hz, 1H), 6.92 (dd, J = 8.3, 1.1 Hz, 1H), 7.18 (dd, J = 8.3, 7.8 Hz, 1H) | null | [('s', [], '6H', 1.54, 1.54), ('s', [], '3H', 2.04, 2.04), ('s', [], '3H', 3.77, 3.77), ('dd', ['7.8Hz', '1.1Hz'], '1H', 6.83, 6.83), ('dd', ['8.3Hz', '1.1Hz'], '1H', 6.92, 6.92), ('dd', ['8.3Hz', '7.8Hz'], '1H', 7.18, 7.18)] | 15 | 6 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2c(OC)cccc2C(C)(C)O1 | 9 | 10 | [0.12359835 0.77578127 0.26969212 0.86015628] | [0.11424633 0.09394532 0.8826287 0.31464846] | 13C NMR | 101 MHz | DMSO-d6 | 152.2, 141.8, 132.2, 128.0, 126.6, 114.5, 111.5, 86.0, 78.6, 74.7, 55.6, 27.9, 3.3 | null | [(152.2, None, None), (141.8, None, None), (132.2, None, None), (128.0, None, None), (126.6, None, None), (114.5, None, None), (111.5, None, None), (86.0, None, None), (78.6, None, None), (74.7, None, None), (55.6, None, None), (27.9, None, None), (3.3, None, None)] | 14 | 13 | 13 |
10.1021_jacs.9b13391 | COC(=O)c1ccc(OC)cc1N | 10 | 10 | [0.12385112 0.36015628 0.26943935 0.42578129] | [0.11424633 0.45390628 0.88363977 0.65234375] | 1H NMR | 400 MHz | DMSO-d6 | 3.72 (s, 3H), 3.74 (s, 3H), 6.13 (dd, J = 9.0, 2.5 Hz, 1H), 6.27 (d, J = 2.5 Hz, 1H), 6.68 (s, 2H), 7.62 (d, J = 9.0 Hz, 1H) | null | [('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 3.74, 3.74), ('dd', ['9.0Hz', '2.5Hz'], '1H', 6.13, 6.13), ('d', ['2.5Hz'], '1H', 6.27, 6.27), ('s', [], '2H', 6.68, 6.68), ('d', ['9.0Hz'], '1H', 7.62, 7.62)] | 11 | 6 | 11 |
10.1021_jacs.9b13391 | COC(=O)c1ccc(OC)cc1N | 10 | 10 | [0.12385112 0.36015628 0.26943935 0.42578129] | [0.11424633 0.45390628 0.88363977 0.65234375] | 13C NMR | 101 MHz | DMSO-d6 | 167.4, 163.7, 153.3, 132.3, 103.6, 102.4, 98.6, 54.9, 51.0 | null | [(167.4, None, None), (163.7, None, None), (153.3, None, None), (132.3, None, None), (103.6, None, None), (102.4, None, None), (98.6, None, None), (54.9, None, None), (51.0, None, None)] | 9 | 9 | 9 |
10.1021_jacs.9b13391 | COc1ccc(C(C)(C)O)c(N)c1 | 10 | 10 | [0.12410387 0.69843755 0.27019763 0.75937506] | [0.11475184 0.78671881 0.8826287 0.89296877] | 1H NMR | 400 MHz | DMSO-d6 | 1.46 (s, 6H), 3.63 (s, 3H), 5.04 (s, 1H), 5.40 (s, 2H), 6.04 (dd, J = 8.5, 2.7 Hz, 1H), 6.18 (d, J = 2.7 Hz, 1H), 6.88 (d, J = 8.5 Hz, 1H) | null | [('s', [], '6H', 1.46, 1.46), ('s', [], '3H', 3.63, 3.63), ('s', [], '1H', 5.04, 5.04), ('s', [], '2H', 5.4, 5.4), ('dd', ['8.5Hz', '2.7Hz'], '1H', 6.04, 6.04), ('d', ['2.7Hz'], '1H', 6.18, 6.18), ('d', ['8.5Hz'], '1H', 6.88, 6.88)] | 15 | 7 | 15 |
10.1021_jacs.9b13391 | COc1ccc(C(C)(C)O)c(N)c1 | 10 | 10 | [0.12410387 0.69843755 0.27019763 0.75937506] | [0.11475184 0.78671881 0.8826287 0.89296877] | 13C NMR | 101 MHz | DMSO-d6 | 158.7, 148.1, 125.9, 124.0, 101.2, 100.8, 71.7, 54.5, 29.4 | null | [(158.7, None, None), (148.1, None, None), (125.9, None, None), (124.0, None, None), (101.2, None, None), (100.8, None, None), (71.7, None, None), (54.5, None, None), (29.4, None, None)] | 10 | 9 | 9 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1cc(OC)ccc1C(C)(C)O | 11 | 11 | [0.12435663 0.22265627 0.291682 0.32460939] | [0.11424633 0.35214846 0.88161773 0.57421879] | 1H NMR | 400 MHz | DMSO-d6 | 1.50 (s, 6H), 2.03 (s, 3H), 3.71 (s, 3H), 6.16 (s, 1H), 6.63 (dd, J = 8.7, 2.7 Hz, 1H), 7.19 (d, J = 8.7 Hz, 1H), 7.77 (d, J = 2.7 Hz, 1H), 10.98 (s, 1H) | null | [('s', [], '6H', 1.5, 1.5), ('s', [], '3H', 2.03, 2.03), ('s', [], '3H', 3.71, 3.71), ('s', [], '1H', 6.16, 6.16), ('dd', ['8.7Hz', '2.7Hz'], '1H', 6.63, 6.63), ('d', ['8.7Hz'], '1H', 7.19, 7.19), ('d', ['2.7Hz'], '1H', 7.77, 7.77), ('s', [], '1H', 10.98, 10.98)] | 17 | 8 | 17 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1cc(OC)ccc1C(C)(C)O | 11 | 11 | [0.12435663 0.22265627 0.291682 0.32460939] | [0.11424633 0.35214846 0.88161773 0.57421879] | 13C NMR | 101 MHz | DMSO-d6 | 158.1, 149.6, 137.3, 128.2, 126.3, 108.5, 107.4, 83.8, 75.9, 72.6, 55.0, 30.3, 3.0 | null | [(158.1, None, None), (149.6, None, None), (137.3, None, None), (128.2, None, None), (126.3, None, None), (108.5, None, None), (107.4, None, None), (83.8, None, None), (75.9, None, None), (72.6, None, None), (55.0, None, None), (30.3, None, None), (3.0, None, None)] | 14 | 13 | 13 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cc(OC)ccc2C(C)(C)O1 | 11 | 11 | [0.12359835 0.62109379 0.30457264 0.69609378] | [0.11424633 0.72421881 0.88363977 0.89921878] | 1H NMR | 400 MHz | DMSO-d6 | 1.54 (s, 6H), 2.04 (s, 3H), 3.74 (s, 3H), 6.62 (d, J = 2.7 Hz, 1H), 6.79 (dd, J = 8.5, 2.7 Hz, 1H), 7.17 (d, J = 8.5 Hz, 1H) | null | [('s', [], '6H', 1.54, 1.54), ('s', [], '3H', 2.04, 2.04), ('s', [], '3H', 3.74, 3.74), ('d', ['2.7Hz'], '1H', 6.62, 6.62), ('dd', ['8.5Hz', '2.7Hz'], '1H', 6.79, 6.79), ('d', ['8.5Hz'], '1H', 7.17, 7.17)] | 15 | 6 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cc(OC)ccc2C(C)(C)O1 | 11 | 11 | [0.12359835 0.62109379 0.30457264 0.69609378] | [0.11424633 0.72421881 0.88363977 0.89921878] | 13C NMR | 101 MHz | DMSO-d6 | 159.3, 143.5, 138.5, 123.9, 123.4, 113.1, 109.1, 86.4, 79.2, 74.4, 55.2, 28.2, 3.3 | null | [(159.3, None, None), (143.5, None, None), (138.5, None, None), (123.9, None, None), (123.4, None, None), (113.1, None, None), (109.1, None, None), (86.4, None, None), (79.2, None, None), (74.4, None, None), (55.2, None, None), (28.2, None, None), (3.3, None, None)] | 14 | 13 | 13 |
10.1021_jacs.9b13391 | COc1ccc(N)c(C(C)(C)O)c1 | 12 | 12 | [0.12284008 0.19853517 0.24517466 0.25859376] | [0.11475184 0.28632813 0.88313423 0.48476564] | 1H NMR | 400 MHz | DMSO-d6 | 1.48 (s, 6H), 3.62 (s, 3H), 4.97 (s, 2H), 5.15 (s, 1H), 6.52-6.6 (m, 2H), 6.62 (d, J = 2.6 Hz, 1H) | null | [('s', [], '6H', 1.48, 1.48), ('s', [], '3H', 3.62, 3.62), ('s', [], '2H', 4.97, 4.97), ('s', [], '1H', 5.15, 5.15), ('m', [], '2H', 6.6, 6.52), ('d', ['2.6Hz'], '1H', 6.62, 6.62)] | 15 | 7 | 15 |
10.1021_jacs.9b13391 | COc1ccc(N)c(C(C)(C)O)c1 | 12 | 12 | [0.12284008 0.19853517 0.24517466 0.25859376] | [0.11475184 0.28632813 0.88313423 0.48476564] | 13C NMR | 101 MHz | DMSO-d6 | 150.4, 140.5, 132.2, 116.8, 112.2, 112.0, 71.9, 55.3, 29.0 | null | [(150.4, None, None), (140.5, None, None), (132.2, None, None), (116.8, None, None), (112.2, None, None), (112.0, None, None), (71.9, None, None), (55.3, None, None), (29.0, None, None)] | 10 | 9 | 9 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccc(OC)cc1C(C)(C)O | 12 | 12 | [0.12258733 0.53203128 0.27247243 0.63359378] | [0.11525736 0.67343756 0.8826287 0.87187503] | 1H NMR | 400 MHz | DMSO-d6 | 1.51 (s, 6H), 2.02 (s, 3H), 3.73 (s, 3H), 6.12 (s, 1H), 6.75-6.87 (m, 2H), 7.92 (d, J = 8.6 Hz, 1H), 10.60 (s, 1H) | null | [('s', [], '6H', 1.51, 1.51), ('s', [], '3H', 2.02, 2.02), ('s', [], '3H', 3.73, 3.73), ('s', [], '1H', 6.12, 6.12), ('m', [], '2H', 6.87, 6.75), ('d', ['8.6Hz'], '1H', 7.92, 7.92), ('s', [], '1H', 10.6, 10.6)] | 17 | 8 | 17 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccc(OC)cc1C(C)(C)O | 12 | 12 | [0.12258733 0.53203128 0.27247243 0.63359378] | [0.11525736 0.67343756 0.8826287 0.87187503] | 13C NMR | 101 MHz | DMSO-d6 | 155.4, 149.5, 138.5, 129.2, 123.5, 112.0, 111.3, 83.4, 76.0, 72.6, 55.2, 30.0, 3.0 | null | [(155.4, None, None), (149.5, None, None), (138.5, None, None), (129.2, None, None), (123.5, None, None), (112.0, None, None), (111.3, None, None), (83.4, None, None), (76.0, None, None), (72.6, None, None), (55.2, None, None), (30.0, None, None), (3.0, None, None)] | 14 | 13 | 13 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccc(OC)cc2C(C)(C)O1 | 13 | 13 | [0.12208181 0.09750977 0.29420957 0.1732422 ] | [0.11475184 0.20156252 0.8826287 0.41953127] | 1H NMR | 400 MHz | DMSO-d6 | 1.55 (s, 6H), 2.03 (s, 3H), 3.76 (s, 3H), 6.79-6.88 (m, 2H), 6.96-7.03 (m, 1H) | null | [('s', [], '6H', 1.55, 1.55), ('s', [], '3H', 2.03, 2.03), ('s', [], '3H', 3.76, 3.76), ('m', [], '2H', 6.88, 6.79), ('m', [], '1H', 7.03, 6.96)] | 15 | 6 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccc(OC)cc2C(C)(C)O1 | 13 | 13 | [0.12208181 0.09750977 0.29420957 0.1732422 ] | [0.11475184 0.20156252 0.8826287 0.41953127] | 13C NMR | 101 MHz | DMSO-d6 | 158.6, 141.1, 132.5, 130.8, 125.4, 113.3, 108.8, 85.7, 78.8, 74.5, 55.4, 27.9, 3.3 | null | [(158.6, None, None), (141.1, None, None), (132.5, None, None), (130.8, None, None), (125.4, None, None), (113.3, None, None), (108.8, None, None), (85.7, None, None), (78.8, None, None), (74.5, None, None), (55.4, None, None), (27.9, None, None), (3.3, None, None)] | 14 | 13 | 13 |
10.1021_jacs.9b13391 | COC(=O)c1c(N)cccc1OC | 13 | 13 | [0.12435663 0.4679688 0.22950368 0.53359377] | [0.11525736 0.56093752 0.88363977 0.75937506] | 1H NMR | 400 MHz | DMSO-d6 | 3.69 (s, 3H), 3.74 (s, 3H), 5.64 (s, 2H), 6.19 (dd, J = 8.2, 0.8 Hz, 1H), 6.33 (dd, J = 8.2, 0.8 Hz, 1H), 7.06 (t, J = 8.2 Hz, 1H) | null | [('s', [], '3H', 3.69, 3.69), ('s', [], '3H', 3.74, 3.74), ('s', [], '2H', 5.64, 5.64), ('dd', ['8.2Hz', '0.8Hz'], '1H', 6.19, 6.19), ('dd', ['8.2Hz', '0.8Hz'], '1H', 6.33, 6.33), ('t', ['8.2Hz'], '1H', 7.06, 7.06)] | 11 | 6 | 11 |
10.1021_jacs.9b13391 | COC(=O)c1c(N)cccc1OC | 13 | 13 | [0.12435663 0.4679688 0.22950368 0.53359377] | [0.11525736 0.56093752 0.88363977 0.75937506] | 13C NMR | 101 MHz | DMSO-d6 | 167.6, 158.8, 149.1, 131.9, 108.6, 104.7, 98.6, 55.5, 51.4 | null | [(167.6, None, None), (158.8, None, None), (149.1, None, None), (131.9, None, None), (108.6, None, None), (104.7, None, None), (98.6, None, None), (55.5, None, None), (51.4, None, None)] | 9 | 9 | 9 |
10.1021_jacs.9b13391 | COc1cccc(N)c1C(C)(C)O | 13 | 14 | [0.12460938 0.80468758 0.22748164 0.87656256] | [0.11424633 0.09316407 0.88313423 0.26796877] | 1H NMR | 400 MHz | DMSO-d6 | 1.55 (s, 6H), 3.65 (s, 3H), 5.24 (s, 1H), 5.76 (s, 2H), 6.14 (dd, J = 8.0, 1.2 Hz, 1H), 6.19 (dd, J = 8.0, 1.2 Hz, 1H), 6.79 (t, J = 8.0 Hz, 1H) | null | [('s', [], '6H', 1.55, 1.55), ('s', [], '3H', 3.65, 3.65), ('s', [], '1H', 5.24, 5.24), ('s', [], '2H', 5.76, 5.76), ('dd', ['8.0Hz', '1.2Hz'], '1H', 6.14, 6.14), ('dd', ['8.0Hz', '1.2Hz'], '1H', 6.19, 6.19), ('t', ['8.0Hz'], '1H', 6.79, 6.79)] | 15 | 7 | 15 |
10.1021_jacs.9b13391 | COc1cccc(N)c1C(C)(C)O | 13 | 14 | [0.12460938 0.80468758 0.22748164 0.87656256] | [0.11424633 0.09316407 0.88313423 0.26796877] | 13C NMR | 101 MHz | DMSO-d6 | 157.4, 148.5, 126.7, 118.1, 110.5, 100.3, 74.1, 55.3, 30.7 | null | [(157.4, None, None), (148.5, None, None), (126.7, None, None), (118.1, None, None), (110.5, None, None), (100.3, None, None), (74.1, None, None), (55.3, None, None), (30.7, None, None)] | 10 | 9 | 9 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1cccc(OC)c1C(C)(C)O | 14 | 14 | [0.12486213 0.32929688 0.25098806 0.43984377] | [0.11424633 0.48046879 0.88363977 0.6789063 ] | 1H NMR | 400 MHz | DMSO-d6 | 1.61 (s, 6H), 2.00 (s, 3H), 3.75 (s, 3H), 6.45 (s, 1H), 6.77 (dd, J = 8.3, 1.0 Hz, 1H), 7.15 (t, J = 8.3 Hz, 1H), 7.89 (d, J = 8.3 Hz, 1H), 12.11 (s, 1H) | null | [('s', [], '6H', 1.61, 1.61), ('s', [], '3H', 2.0, 2.0), ('s', [], '3H', 3.75, 3.75), ('s', [], '1H', 6.45, 6.45), ('dd', ['8.3Hz', '1.0Hz'], '1H', 6.77, 6.77), ('t', ['8.3Hz'], '1H', 7.15, 7.15), ('d', ['8.3Hz'], '1H', 7.89, 7.89), ('s', [], '1H', 12.11, 12.11)] | 17 | 8 | 17 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1cccc(OC)c1C(C)(C)O | 14 | 14 | [0.12486213 0.32929688 0.25098806 0.43984377] | [0.11424633 0.48046879 0.88363977 0.6789063 ] | 13C NMR | 126 MHz | DMSO-d6 | 156.7, 149.5, 137.7, 127.3, 123.1, 114.4, 108.4, 83.0, 76.4, 75.4, 55.8, 30.7, 3.0 | null | [(156.7, None, None), (149.5, None, None), (137.7, None, None), (127.3, None, None), (123.1, None, None), (114.4, None, None), (108.4, None, None), (83.0, None, None), (76.4, None, None), (75.4, None, None), (55.8, None, None), (30.7, None, None), (3.0, None, None)] | 14 | 13 | 13 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cccc(OC)c2C(C)(C)O1 | 14 | 14 | [0.12435663 0.71562503 0.26893384 0.80000005] | [0.11525736 0.81796881 0.88212326 0.90078127] | 1H NMR | 400 MHz | DMSO-d6 | 1.62 (s, 6H), 2.04 (s, 3H), 3.80 (s, 3H), 6.67 (dd, J = 7.8, 1.0 Hz, 1H), 6.92 (dd, J = 8.4, 1.0 Hz, 1H), 7.22 (dd, J = 8.4, 7.8 Hz, 1H) | null | [('s', [], '6H', 1.62, 1.62), ('s', [], '3H', 2.04, 2.04), ('s', [], '3H', 3.8, 3.8), ('dd', ['7.8Hz', '1.0Hz'], '1H', 6.67, 6.67), ('dd', ['8.4Hz', '1.0Hz'], '1H', 6.92, 6.92), ('dd', ['8.4Hz', '7.8Hz'], '1H', 7.22, 7.22)] | 15 | 6 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cccc(OC)c2C(C)(C)O1 | 14 | 14 | [0.12435663 0.71562503 0.26893384 0.80000005] | [0.11525736 0.81796881 0.88212326 0.90078127] | 13C NMR | 101 MHz | DMSO-d6 | 154.6, 142.7, 138.5, 128.9, 117.6, 117.5, 111.1, 86.1, 79.4, 74.3, 55.8, 28.3, 3.3 | null | [(154.6, None, None), (142.7, None, None), (138.5, None, None), (128.9, None, None), (117.6, None, None), (117.5, None, None), (111.1, None, None), (86.1, None, None), (79.4, None, None), (74.3, None, None), (55.8, None, None), (28.3, None, None), (3.3, None, None)] | 14 | 13 | 13 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1c(Br)cccc1C(C)(C)O | 15 | 15 | [0.12460938 0.25859376 0.25098806 0.36093752] | [0.11475184 0.38867191 0.8826287 0.51757816] | 1H NMR | 400 MHz | DMSO-d6 | 1.43 (s, 6H), 2.04 (s, 3H), 5.33 (s, 1H), 7.20 (t, J = 8.0 Hz, 1H), 7.57 (dd, J = 8.0, 1.4 Hz, 1H), 7.67 (dd, J = 8.0, 1.4 Hz, 1H), 9.99 (s, 1H) | null | [('s', [], '6H', 1.43, 1.43), ('s', [], '3H', 2.04, 2.04), ('s', [], '1H', 5.33, 5.33), ('t', ['8.0Hz'], '1H', 7.2, 7.2), ('dd', ['8.0Hz', '1.4Hz'], '1H', 7.57, 7.57), ('dd', ['8.0Hz', '1.4Hz'], '1H', 7.67, 7.67), ('s', [], '1H', 9.99, 9.99)] | 14 | 7 | 14 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1c(Br)cccc1C(C)(C)O | 15 | 15 | [0.12460938 0.25859376 0.25098806 0.36093752] | [0.11475184 0.38867191 0.8826287 0.51757816] | 13C NMR | 101 MHz | DMSO-d6 | 151.5, 149.2, 132.3, 131.1, 128.4, 125.7, 124.7, 83.9, 75.7, 71.2, 30.2, 3.1 | null | [(151.5, None, None), (149.2, None, None), (132.3, None, None), (131.1, None, None), (128.4, None, None), (125.7, None, None), (124.7, None, None), (83.9, None, None), (75.7, None, None), (71.2, None, None), (30.2, None, None), (3.1, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2c(Br)cccc2C(C)(C)O1 | 15 | 16 | [0.12486213 0.79453131 0.27146141 0.87578128] | [0.11475184 0.09375001 0.8826287 0.31445314] | 1H NMR | 400 MHz | DMSO-d6 | 1.59 (s, 6H), 2.08 (s, 3H), 7.15 (t, J = 7.8 Hz, 1H), 7.29 (dd, J = 7.8, 1.3 Hz, 1H), 7.57 (dd, J = 7.8, 1.3 Hz, 1H) | null | [('s', [], '6H', 1.59, 1.59), ('s', [], '3H', 2.08, 2.08), ('t', ['7.8Hz'], '1H', 7.15, 7.15), ('dd', ['7.8Hz', '1.3Hz'], '1H', 7.29, 7.29), ('dd', ['7.8Hz', '1.3Hz'], '1H', 7.57, 7.57)] | 12 | 5 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2c(Br)cccc2C(C)(C)O1 | 15 | 16 | [0.12486213 0.79453131 0.27146141 0.87578128] | [0.11475184 0.09375001 0.8826287 0.31445314] | 13C NMR | 101 MHz | DMSO-d6 | 144.1, 135.4, 133.1, 132.3, 128.7, 122.7, 119.2, 87.9, 79.5, 74.3, 27.9, 3.4 | null | [(144.1, None, None), (135.4, None, None), (133.1, None, None), (132.3, None, None), (128.7, None, None), (122.7, None, None), (119.2, None, None), (87.9, None, None), (79.5, None, None), (74.3, None, None), (27.9, None, None), (3.4, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1cc(Br)ccc1C(C)(C)O | 16 | 16 | [0.12309284 0.32890628 0.27550554 0.43046878] | [0.11475184 0.45703129 0.88212326 0.58671878] | 1H NMR | 400 MHz | DMSO-d6 | 1.52 (s, 6H), 2.04 (s, 3H), 6.38 (s, 1H), 7.25 (d, J = 1.0 Hz, 2H), 8.33 (s, 1H), 11.05 (s, 1H) | null | [('s', [], '6H', 1.52, 1.52), ('s', [], '3H', 2.04, 2.04), ('s', [], '1H', 6.38, 6.38), ('d', ['1.0Hz'], '2H', 7.25, 7.25), ('s', [], '1H', 8.33, 8.33), ('s', [], '1H', 11.05, 11.05)] | 14 | 7 | 14 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1cc(Br)ccc1C(C)(C)O | 16 | 16 | [0.12309284 0.32890628 0.27550554 0.43046878] | [0.11475184 0.45703129 0.88212326 0.58671878] | 13C NMR | 101 MHz | DMSO-d6 | 149.8, 137.7, 135.2, 127.7, 126.3, 123.6, 119.8, 84.7, 75.6, 72.8, 29.9, 3.0 | null | [(149.8, None, None), (137.7, None, None), (135.2, None, None), (127.7, None, None), (126.3, None, None), (123.6, None, None), (119.8, None, None), (84.7, None, None), (75.6, None, None), (72.8, None, None), (29.9, None, None), (3.0, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cc(Br)ccc2C(C)(C)O1 | 16 | 17 | [0.12258733 0.81875002 0.29774817 0.89375005] | [0.11424633 0.11640626 0.8826287 0.33710938] | 1H NMR | 400 MHz | DMSO-d6 | 1.57 (s, 6H), 2.06 (s, 3H), 7.2-7.28 (m, 2H), 7.42 (dd, J = 8.2, 2.1 Hz, 1H) | null | [('s', [], '6H', 1.57, 1.57), ('s', [], '3H', 2.06, 2.06), ('m', [], '2H', 7.28, 7.2), ('dd', ['8.2Hz', '2.1Hz'], '1H', 7.42, 7.42)] | 12 | 5 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cc(Br)ccc2C(C)(C)O1 | 16 | 17 | [0.12258733 0.81875002 0.29774817 0.89375005] | [0.11424633 0.11640626 0.8826287 0.33710938] | 13C NMR | 101 MHz | DMSO-d6 | 144.2, 139.1, 130.3, 130.0, 126.4, 125.2, 121.0, 87.5, 79.4, 74.1, 27.9, 3.3 | null | [(144.2, None, None), (139.1, None, None), (130.3, None, None), (130.0, None, None), (126.4, None, None), (125.2, None, None), (121.0, None, None), (87.5, None, None), (79.4, None, None), (74.1, None, None), (27.9, None, None), (3.3, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccc(Br)cc1C(C)(C)O | 17 | 17 | [0.12334559 0.37500004 0.27651656 0.47656254] | [0.11475184 0.50390629 0.88212326 0.63281254] | 1H NMR | 400 MHz | DMSO-d6 | 1.52 (s, 6H), 2.03 (s, 3H), 6.35 (s, 1H), 7.40-7.47 (2H, m), 8.03 (d, J = 9.3 Hz, 1H), 10.89 (s, 1H) | null | [('s', [], '6H', 1.52, 1.52), ('s', [], '3H', 2.03, 2.03), ('s', [], '1H', 6.35, 6.35), ('m', [], '2H', 7.47, 7.4), ('d', ['9.3Hz'], '1H', 8.03, 8.03), ('s', [], '1H', 10.89, 10.89)] | 14 | 7 | 14 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccc(Br)cc1C(C)(C)O | 17 | 17 | [0.12334559 0.37500004 0.27651656 0.47656254] | [0.11475184 0.50390629 0.88212326 0.63281254] | 13C NMR | 101 MHz | DMSO-d6 | 149.7, 138.9, 135.5, 130.0, 128.3, 123.7, 116.0, 84.4, 75.7, 72.7, 29.8, 3.0 | null | [(149.7, None, None), (138.9, None, None), (135.5, None, None), (130.0, None, None), (128.3, None, None), (123.7, None, None), (116.0, None, None), (84.4, None, None), (75.7, None, None), (72.7, None, None), (29.8, None, None), (3.0, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccc(Br)cc2C(C)(C)O1 | 18 | 18 | [0.12284008 0.09726563 0.2982537 0.17187502] | [0.11424633 0.18984377 0.8826287 0.41015629] | 1H NMR | 400 MHz | DMSO-d6 | 1.58 (s, 6H), 2.05 (s, 3H), 7.00 (d, J = 8.3 Hz, 1H), 7.46 (dd, J = 8.3, 2.2 Hz, 1H), 7.51 (d, J = 2.2 Hz, 1H) | null | [('s', [], '6H', 1.58, 1.58), ('s', [], '3H', 2.05, 2.05), ('d', ['8.3Hz'], '1H', 7.0, 7.0), ('dd', ['8.3Hz', '2.2Hz'], '1H', 7.46, 7.46), ('d', ['2.2Hz'], '1H', 7.51, 7.51)] | 12 | 5 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccc(Br)cc2C(C)(C)O1 | 18 | 18 | [0.12284008 0.09726563 0.2982537 0.17187502] | [0.11424633 0.18984377 0.8826287 0.41015629] | 13C NMR | 101 MHz | DMSO-d6 | 143.5, 136.6, 133.2, 131.5, 126.2, 125.9, 119.6, 87.2, 79.0, 74.2, 27.9, 3.3 | null | [(143.5, None, None), (136.6, None, None), (133.2, None, None), (131.5, None, None), (126.2, None, None), (125.9, None, None), (119.6, None, None), (87.2, None, None), (79.0, None, None), (74.2, None, None), (27.9, None, None), (3.3, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cccc(Br)c2C(C)(C)O1 | 18 | 18 | [0.12460938 0.42500001 0.26640626 0.50234377] | [0.11525736 0.5304688 0.8826287 0.65859377] | 1H NMR | 400 MHz | DMSO-d6 | 1.79 (s, 6H), 2.06 (s, 3H), 7.09 (dd, J = 7.9, 1.3 Hz, 1H), 7.20 (t, J = 7.9 Hz, 1H), 7.48 (dd, J = 7.9, 1.3 Hz, 1H) | null | [('s', [], '6H', 1.79, 1.79), ('s', [], '3H', 2.06, 2.06), ('dd', ['7.9Hz', '1.3Hz'], '1H', 7.09, 7.09), ('t', ['7.9Hz'], '1H', 7.2, 7.2), ('dd', ['7.9Hz', '1.3Hz'], '1H', 7.48, 7.48)] | 12 | 5 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cccc(Br)c2C(C)(C)O1 | 18 | 18 | [0.12460938 0.42500001 0.26640626 0.50234377] | [0.11525736 0.5304688 0.8826287 0.65859377] | 13C NMR | 101 MHz | DMSO-d6 | 142.8, 139.5, 133.4, 130.0, 129.2, 124.9, 117.5, 87.4, 80.9, 73.9, 28.0, 3.3 | null | [(142.8, None, None), (139.5, None, None), (133.4, None, None), (130.0, None, None), (129.2, None, None), (124.9, None, None), (117.5, None, None), (87.4, None, None), (80.9, None, None), (73.9, None, None), (28.0, None, None), (3.3, None, None)] | 13 | 12 | 12 |
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