Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.4c02314 | CCc1ccc(CC(=O)c2ccccc2)cc1 | 15 | 15 | [0.3965654 0.11171876 0.59760972 0.17539063] | [0.11543478 0.19589844 0.88039733 0.3451172 ] | 13C NMR | 75 MHz | CDCl3 | 197.8, 142.8, 136.6, 133.1, 131.7, 129.4, 128.6, 128.2, 45.1, 28.5, 15.6 | null | [(197.8, None, None), (142.8, None, None), (136.6, None, None), (133.1, None, None), (131.7, None, None), (129.4, None, None), (128.6, None, None), (128.2, None, None), (45.1, None, None), (28.5, None, None), (15.6, None, None)] | 16 | 12 | 11 |
10.1021_acs.orglett.4c02314 | O=C(c1ccccc1)C1CCCc2ccccc21 | 15 | 15 | [0.42473371 0.71015629 0.57054603 0.76796876] | [0.11543478 0.78789065 0.88094957 0.94062504] | 1H NMR | 300 MHz | CDCl3 | 8.07-8.04 (m, 2H), 7.64-7.49 (m, 3H), 7.21-7.09 (m, 3H), 6.96 (d, J = 7.5 Hz, 1H), 4.88 (t, J = 6.6 Hz, 1H), 3.00-2.80 (m, 2H), 2.27-2.06 (m, 2H), 2.04-1.91 (m, 1H), 1.88-1.74 (m, 1H) | null | [('m', [], '2H', 8.07, 8.04), ('m', [], '3H', 7.64, 7.49), ('m', [], '3H', 7.21, 7.09), ('d', ['7.5Hz'], '1H', 6.96, 6.96), ('t', ['6.6Hz'], '1H', 4.88, 4.88), ('m', [], '2H', 3.0, 2.8), ('m', [], '2H', 2.27, 2.06), ('m', [], '1H', 2.04, 1.91), ('m', [], '1H', 1.88, 1.74)] | 16 | 11 | 16 |
10.1021_acs.orglett.4c02314 | O=C(c1ccccc1)C1CCCc2ccccc21 | 15 | 15 | [0.42473371 0.71015629 0.57054603 0.76796876] | [0.11543478 0.78789065 0.88094957 0.94062504] | 13C NMR | 75 MHz | CDCl3 | 202.6, 137.8, 136.6, 134.8, 133.1, 129.5, 129.5, 128.8, 128.8, 126.7, 125.9, 47.4, 29.3, 27.7, 20.7 | null | [(202.6, None, None), (137.8, None, None), (136.6, None, None), (134.8, None, None), (133.1, None, None), (129.5, None, None), (129.5, None, None), (128.8, None, None), (128.8, None, None), (126.7, None, None), (125.9, None, None), (47.4, None, None), (29.3, None, None), (27.7, None, None), (20.7, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.4c02314 | COc1cc2c(cc1C(=O)c1ccccc1)CCCC2 | 16 | 16 | [0.42362906 0.40156251 0.57275534 0.48437504] | [0.11598709 0.50546877 0.88150191 0.67734381] | 1H NMR | 300 MHz | CDCl3 | 7.84-7.78 (m, 2H), 7.51 (t, J = 7.3 Hz, 1H), 7.40 (t, J = 7.5 Hz, 2H), 7.09 (s, 1H), 6.67 (s, 1H), 3.65 (s, 3H), 2.83-2.79 (m, 2H), 2.72-2.68 (m, 2H), 1.80 (q, J = 3.2 Hz, 4H) | null | [('m', [], '2H', 7.84, 7.78), ('t', ['7.3Hz'], '1H', 7.51, 7.51), ('t', ['7.5Hz'], '2H', 7.4, 7.4), ('s', [], '1H', 7.09, 7.09), ('s', [], '1H', 6.67, 6.67), ('s', [], '3H', 3.65, 3.65), ('m', [], '2H', 2.83, 2.79), ('m', [], '2H', 2.72, 2.68), ('q', ['3.2Hz'], '4H', 1.8, 1.8)] | 18 | 10 | 18 |
10.1021_acs.orglett.4c02314 | COc1cc2c(cc1C(=O)c1ccccc1)CCCC2 | 16 | 16 | [0.42362906 0.40156251 0.57275534 0.48437504] | [0.11598709 0.50546877 0.88150191 0.67734381] | 13C NMR | 75 MHz | CDCl3 | 196.5, 155.2, 141.5, 138.2, 132.6, 130.4, 129.7, 129.1, 128.0, 126.3, 111.8, 55.5, 29.9, 28.4, 23.2, 22.9 | null | [(196.5, None, None), (155.2, None, None), (141.5, None, None), (138.2, None, None), (132.6, None, None), (130.4, None, None), (129.7, None, None), (129.1, None, None), (128.0, None, None), (126.3, None, None), (111.8, None, None), (55.5, None, None), (29.9, None, None), (28.4, None, None), (23.2, None, None), (22.9, N... | 18 | 16 | 16 |
10.1021_acs.orglett.4c02314 | O(C)c1ccc(CC)cc1C(=O)c1ccccc1 | 17 | 17 | [0.42804762 0.17109376 0.56778444 0.26015626] | [0.11598709 0.27382814 0.88039733 0.44414065] | 1H NMR | 500 MHz | CDCl3 | 7.94 (d, J = 7.2 Hz, 2H), 7.61 (t, J = 7.4 Hz, 1H), 7.50 (t, J = 7.7 Hz, 2H), 7.39 (dd, J = 8.5, 2.3 Hz, 1H), 7.32 (d, J = 2.3 Hz, 1H), 7.01 (d, J = 8.5 Hz, 1H), 3.74 (s, 3H), 2.73 (q, J = 7.6 Hz, 2H), 1.33 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.2Hz'], '2H', 7.94, 7.94), ('t', ['7.4Hz'], '1H', 7.61, 7.61), ('t', ['7.7Hz'], '2H', 7.5, 7.5), ('dd', ['8.5Hz', '2.3Hz'], '1H', 7.39, 7.39), ('d', ['2.3Hz'], '1H', 7.32, 7.32), ('d', ['8.5Hz'], '1H', 7.01, 7.01), ('s', [], '3H', 3.74, 3.74), ('q', ['7.6Hz'], '2H', 2.73, 2.73), ('t', ['7.6Hz'], '3H', 1.33, 1... | 16 | 9 | 16 |
10.1021_acs.orglett.4c02314 | O(C)c1ccc(CC)cc1C(=O)c1ccccc1 | 17 | 17 | [0.42804762 0.17109376 0.56778444 0.26015626] | [0.11598709 0.27382814 0.88039733 0.44414065] | 13C NMR | 125 MHz | CDCl3 | 196.7, 155.6, 138.1, 136.4, 132.9, 131.3, 129.8, 128.9, 128.3, 113.9, 111.8, 55.8, 27.9, 15.7 | null | [(196.7, None, None), (155.6, None, None), (138.1, None, None), (136.4, None, None), (132.9, None, None), (131.3, None, None), (129.8, None, None), (128.9, None, None), (128.3, None, None), (113.9, None, None), (111.8, None, None), (55.8, None, None), (27.9, None, None), (15.7, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02314 | CCc1ccc(NC(=O)c2ccccc2)cc1 | 17 | 17 | [0.3965654 0.80156253 0.59760972 0.86718757] | [0.11488246 0.88750003 0.88039733 0.94062504] | 1H NMR | 300 MHz | CDCl3 | 7.94 (br. s, 1H), 7.89-7.81 (m, 2H), 7.60-7.39 (m, 5H), 7.18 (d, J = 8.4 Hz, 2H), 2.64 (q, J = 7.6 Hz, 2H), 1.23 (t, J = 7.6 Hz, 3H) | null | [('brs', [], '1H', 7.94, 7.94), ('m', [], '2H', 7.89, 7.81), ('m', [], '5H', 7.6, 7.39), ('d', ['8.4Hz'], '2H', 7.18, 7.18), ('q', ['7.6Hz'], '2H', 2.64, 2.64), ('t', ['7.6Hz'], '3H', 1.23, 1.23)] | 15 | 8 | 15 |
10.1021_acs.orglett.4c02314 | CCc1ccc(NC(=O)c2ccccc2)cc1 | 17 | 17 | [0.3965654 0.80156253 0.59760972 0.86718757] | [0.11488246 0.88750003 0.88039733 0.94062504] | 13C NMR | 75 MHz | CDCl3 | 165.9, 140.8, 135.6, 135.2, 131.8, 128.8, 128.5, 127.1, 120.5, 28.5, 15.8 | null | [(165.9, None, None), (140.8, None, None), (135.6, None, None), (135.2, None, None), (131.8, None, None), (128.8, None, None), (128.5, None, None), (127.1, None, None), (120.5, None, None), (28.5, None, None), (15.8, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.4c02314 | CCc1ccc(N(C)C(=O)c2ccccc2)cc1 | 18 | 18 | [0.38993757 0.4449219 0.60313291 0.50664065] | [0.11488246 0.52695315 0.88039733 0.6972657 ] | 1H NMR | 300 MHz | CDCl3 | 7.34-7.26 (m, 2H), 7.25-7.08 (m, 3H), 7.03 (d, J = 8.3 Hz, 2H), 6.93 (d, J = 8.3 Hz, 2H), 3.47 (s, 3H), 2.55 (q, J = 7.6 Hz, 2H), 1.16 (t, J = 7.6 Hz, 3H) | null | [('m', [], '2H', 7.34, 7.26), ('m', [], '3H', 7.25, 7.08), ('d', ['8.3Hz'], '2H', 7.03, 7.03), ('d', ['8.3Hz'], '2H', 6.93, 6.93), ('s', [], '3H', 3.47, 3.47), ('q', ['7.6Hz'], '2H', 2.55, 2.55), ('t', ['7.6Hz'], '3H', 1.16, 1.16)] | 17 | 8 | 17 |
10.1021_acs.orglett.4c02314 | CCc1ccc(N(C)C(=O)c2ccccc2)cc1 | 18 | 18 | [0.38993757 0.4449219 0.60313291 0.50664065] | [0.11488246 0.52695315 0.88039733 0.6972657 ] | 13C NMR | 75 MHz | CDCl3 | 170.7, 142.6, 142.4, 136.0, 129.5, 128.7, 128.5, 127.7, 126.7, 38.5, 28.2, 15.4 | null | [(170.7, None, None), (142.6, None, None), (142.4, None, None), (136.0, None, None), (129.5, None, None), (128.7, None, None), (128.5, None, None), (127.7, None, None), (126.7, None, None), (38.5, None, None), (28.2, None, None), (15.4, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.4c02314 | CCc1ccc(N(C)C)c(C(=O)c2ccccc2)c1 | 19 | 19 | [0.42583834 0.18339845 0.5694414 0.27285158] | [0.11598709 0.29257815 0.88039733 0.4636719 ] | 1H NMR | 300 MHz | CDCl3 | 7.89-7.86 (m, 2H), 7.58 (t, J = 8.0 Hz, 1H), 7.45 (t, J = 7.5 Hz, 2H), 7.31 (dd, J = 8.4, 2.2 Hz, 1H), 7.20 (d, J = 2.0 Hz, 1H), 7.01 (d, J = 8.4 Hz, 1H), 2.69 (s, 6H), 2.64 (q, J = 7.6 Hz, 2H), 1.23 (t, J = 7.6 Hz, 3H) | null | [('m', [], '2H', 7.89, 7.86), ('t', ['8.0Hz'], '1H', 7.58, 7.58), ('t', ['7.5Hz'], '2H', 7.45, 7.45), ('dd', ['8.4Hz', '2.2Hz'], '1H', 7.31, 7.31), ('d', ['2.0Hz'], '1H', 7.2, 7.2), ('d', ['8.4Hz'], '1H', 7.01, 7.01), ('s', [], '6H', 2.69, 2.69), ('q', ['7.6Hz'], '2H', 2.64, 2.64), ('t', ['7.6Hz'], '3H', 1.23, 1.23)] | 19 | 9 | 19 |
10.1021_acs.orglett.4c02314 | CCc1ccc(N(C)C)c(C(=O)c2ccccc2)c1 | 19 | 19 | [0.42583834 0.18339845 0.5694414 0.27285158] | [0.11598709 0.29257815 0.88039733 0.4636719 ] | 13C NMR | 75 MHz | CDCl3 | 198.7, 149.8, 137.7, 135.6, 132.7, 130.9, 130.3, 130.0, 129.6, 128.1, 117.1, 43.9, 27.9, 15.7 | null | [(198.7, None, None), (149.8, None, None), (137.7, None, None), (135.6, None, None), (132.7, None, None), (130.9, None, None), (130.3, None, None), (130.0, None, None), (129.6, None, None), (128.1, None, None), (117.1, None, None), (43.9, None, None), (27.9, None, None), (15.7, None, None)] | 17 | 14 | 14 |
10.1021_acs.orglett.4c02314 | O(C)c1ccc(OC)c(C(=O)c2ccccc2)c1 | 20 | 20 | [0.42970459 0.11933594 0.56557518 0.19589844] | [0.11543478 0.21601563 0.88150191 0.38632815] | 1H NMR | 300 MHz | CDCl3 | 7.87-7.76 (m, 2H), 7.57-7.51 (m, 1H), 7.47-7.36 (m, 2H), 7.00 (dt, J = 9.0, 2.5 Hz, 1H), 6.97-6.86 (m, 2H), 3.76 (d, J = 3.4 Hz, 3H), 3.64 (d, J = 3.6 Hz, 3H) | null | [('m', [], '2H', 7.87, 7.76), ('m', [], '1H', 7.57, 7.51), ('m', [], '2H', 7.47, 7.36), ('dt', ['9.0Hz', '2.5Hz'], '1H', 7.0, 7.0), ('m', [], '2H', 6.97, 6.86), ('d', ['3.4Hz'], '3H', 3.76, 3.76), ('d', ['3.6Hz'], '3H', 3.64, 3.64)] | 14 | 8 | 14 |
10.1021_acs.orglett.4c02314 | O(C)c1ccc(OC)c(C(=O)c2ccccc2)c1 | 20 | 20 | [0.42970459 0.11933594 0.56557518 0.19589844] | [0.11543478 0.21601563 0.88150191 0.38632815] | 13C NMR | 75 MHz | CDCl3 | 196.2, 153.4, 151.4, 137.6, 133.1, 129.8, 129.4, 128.3 117.3, 114.5, 113.0, 56.3, 55.8 | null | [(196.2, None, None), (128.3, None, None), (153.4, None, None), (151.4, None, None), (137.6, None, None), (133.1, None, None), (129.8, None, None), (129.4, None, None), (117.3, None, None), (114.5, None, None), (113.0, None, None), (56.3, None, None), (55.8, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02314 | CCc1cccc(C(=O)c2ccccc2)c1OC | 20 | 20 | [0.40374556 0.65468751 0.58987721 0.71093757] | [0.11598709 0.72500001 0.88094957 0.89531253] | 1H NMR | 500 MHz | CDCl3 | 7.94-7.91 (m, 2H), 7.63 (tt, J = 6.7, 1.2 Hz, 1H), 7.53-7.42 (m, 3H), 7.27 (dd, J = 7.6, 1.8 Hz, 1H), 7.19 (t, J = 7.5 Hz, 1H), 3.69 (s, 3H), 2.79 (q, J = 7.5 Hz, 2H), 1.33 (t, J = 7.6 Hz, 3H) | null | [('m', [], '2H', 7.94, 7.91), ('tt', ['6.7Hz', '1.2Hz'], '1H', 7.63, 7.63), ('m', [], '3H', 7.53, 7.42), ('dd', ['7.6Hz', '1.8Hz'], '1H', 7.27, 7.27), ('t', ['7.5Hz'], '1H', 7.19, 7.19), ('s', [], '3H', 3.69, 3.69), ('q', ['7.5Hz'], '2H', 2.79, 2.79), ('t', ['7.6Hz'], '3H', 1.33, 1.33)] | 16 | 9 | 16 |
10.1021_acs.orglett.4c02314 | CCc1cccc(C(=O)c2ccccc2)c1OC | 20 | 20 | [0.40374556 0.65468751 0.58987721 0.71093757] | [0.11598709 0.72500001 0.88094957 0.89531253] | 13C NMR | 125 MHz | CDCl3 | 197.0, 156.3, 137.7, 137.4, 133.5, 132.7, 131.9, 130.0, 128.4, 127.4, 123.6, 62.5, 22.7, 14.9 | null | [(197.0, None, None), (156.3, None, None), (137.7, None, None), (137.4, None, None), (133.5, None, None), (132.7, None, None), (131.9, None, None), (130.0, None, None), (128.4, None, None), (127.4, None, None), (123.6, None, None), (62.5, None, None), (22.7, None, None), (14.9, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02314 | CCc1ccc(C(=O)c2ccccc2)c(OC)c1 | 21 | 21 | [0.40374556 0.4246094 0.59042955 0.48320315] | [0.11543478 0.50312504 0.88094957 0.67343756] | 1H NMR | 300 MHz | CDCl3 | 7.81 (d, J = 7.1 Hz, 2H), 7.50 (t, J = 7.3 Hz, 1H), 7.39 (t, J = 7.5 Hz, 2H), 7.30 (d, J = 7.7 Hz, 1H), 6.86 (d, J = 8.0 Hz, 1H), 6.82 (s, 1H), 3.68 (s, 3H), 2.69 (q, J = 7.6 Hz, 2H), 1.28 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.1Hz'], '2H', 7.81, 7.81), ('t', ['7.3Hz'], '1H', 7.5, 7.5), ('t', ['7.5Hz'], '2H', 7.39, 7.39), ('d', ['7.7Hz'], '1H', 7.3, 7.3), ('d', ['8.0Hz'], '1H', 6.86, 6.86), ('s', [], '1H', 6.82, 6.82), ('s', [], '3H', 3.68, 3.68), ('q', ['7.6Hz'], '2H', 2.69, 2.69), ('t', ['7.6Hz'], '3H', 1.28, 1.28)] | 16 | 9 | 16 |
10.1021_acs.orglett.4c02314 | CCc1ccc(C(=O)c2ccccc2)c(OC)c1 | 21 | 21 | [0.40374556 0.4246094 0.59042955 0.48320315] | [0.11543478 0.50312504 0.88094957 0.67343756] | 13C NMR | 75 MHz | CDCl3 | 196.3, 157.6, 149.1, 138.1, 132.6, 129.9, 129.7, 128.0, 126.1, 119.8, 111.1, 55.4, 29.2, 15.3 | null | [(196.3, None, None), (157.6, None, None), (149.1, None, None), (138.1, None, None), (132.6, None, None), (129.9, None, None), (129.7, None, None), (128.0, None, None), (126.1, None, None), (119.8, None, None), (111.1, None, None), (55.4, None, None), (29.2, None, None), (15.3, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02314 | O(C)c1c(C(=O)c2ccccc2)cccc1C(C)C | 22 | 22 | [0.40705947 0.18359377 0.58711562 0.24101564] | [0.11543478 0.26054689 0.88150191 0.41054689] | 1H NMR | 300 MHz | CDCl3 | 7.88-7.85 (m, 2H), 7.57 (t, J = 7.4 Hz, 1H), 7.50-7.39 (m, 3H), 7.24-7.11 (m, 2H), 3.63 (s, 3H), 3.39 (p, J = 6.9 Hz, 1H), 1.27 (d, J = 6.9 Hz, 6H) | null | [('m', [], '2H', 7.88, 7.85), ('t', ['7.4Hz'], '1H', 7.57, 7.57), ('m', [], '3H', 7.5, 7.39), ('m', [], '2H', 7.24, 7.11), ('s', [], '3H', 3.63, 3.63), ('p', ['6.9Hz'], '1H', 3.39, 3.39), ('d', ['6.9Hz'], '6H', 1.27, 1.27)] | 18 | 9 | 18 |
10.1021_acs.orglett.4c02314 | O(C)c1c(C(=O)c2ccccc2)cccc1C(C)C | 22 | 22 | [0.40705947 0.18359377 0.58711562 0.24101564] | [0.11543478 0.26054689 0.88150191 0.41054689] | 13C NMR | 75 MHz | CDCl3 | 197.1, 155.6, 142.4, 137.5, 133.3, 132.8, 130.1, 129.2, 128.4, 127.2, 123.9, 63.0, 26.4, 23.7 | null | [(197.1, None, None), (155.6, None, None), (142.4, None, None), (137.5, None, None), (133.3, None, None), (132.8, None, None), (130.1, None, None), (129.2, None, None), (128.4, None, None), (127.2, None, None), (123.9, None, None), (63.0, None, None), (26.4, None, None), (23.7, None, None)] | 17 | 14 | 14 |
10.1021_acs.orglett.4c02314 | O(C)c1ccc(C(C)C)cc1C(=O)c1ccccc1 | 23 | 23 | [0.42859994 0.11933594 0.56557518 0.20253908] | [0.11543478 0.22265627 0.88150191 0.37265627] | 1H NMR | 300 MHz | CDCl3 | 7.83 (d, J = 7.2 Hz, 2H), 7.54 (t, J = 7.3 Hz, 1H), 7.42 (t, J = 7.5 Hz, 2H), 7.33 (dd, J = 8.5, 2.3 Hz, 1H), 7.24 (d, J = 2.3 Hz, 1H), 6.92 (d, J = 8.5 Hz, 1H), 3.68 (s, 3H), 2.90 (p, J = 6.9 Hz, 1H), 1.24 (d, J = 6.9 Hz, 6H) | null | [('d', ['7.2Hz'], '2H', 7.83, 7.83), ('t', ['7.3Hz'], '1H', 7.54, 7.54), ('t', ['7.5Hz'], '2H', 7.42, 7.42), ('dd', ['8.5Hz', '2.3Hz'], '1H', 7.33, 7.33), ('d', ['2.3Hz'], '1H', 7.24, 7.24), ('d', ['8.5Hz'], '1H', 6.92, 6.92), ('s', [], '3H', 3.68, 3.68), ('p', ['6.9Hz'], '1H', 2.9, 2.9), ('d', ['6.9Hz'], '6H', 1.24, 1... | 18 | 9 | 18 |
10.1021_acs.orglett.4c02314 | O(C)c1ccc(C(C)C)cc1C(=O)c1ccccc1 | 23 | 23 | [0.42859994 0.11933594 0.56557518 0.20253908] | [0.11543478 0.22265627 0.88150191 0.37265627] | 13C NMR | 75 MHz | CDCl3 | 196.9, 155.5, 141.0, 137.9, 132.9, 129.9, 129.8, 128.6, 128.2, 127.6, 111.5, 55.7, 33.3, 24.1 | null | [(196.9, None, None), (155.5, None, None), (141.0, None, None), (137.9, None, None), (132.9, None, None), (129.9, None, None), (129.8, None, None), (128.6, None, None), (128.2, None, None), (127.6, None, None), (111.5, None, None), (55.7, None, None), (33.3, None, None), (24.1, None, None)] | 17 | 14 | 14 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1cccc(OC)c1 | 26 | 26 | [0.40264093 0.61484381 0.59374349 0.69765626] | [0.11488246 0.71796879 0.88150191 0.80000004] | 1H NMR | 500 MHz | CDCl3 | 7.53-7.52 (m, 1H), 7.48 (m, 1H), 7.35 (t, J = 7.9 Hz, 1H), 7.10-7.08 (m, 1H), 3.85 (s, 3H), 2.85 (dd, J = 6.7, 1.6 Hz, 2H), 2.03 (hept, J = 6.3 Hz, 1H), 1.43-1.25 (m, 9H), 0.90-0.86 (m, 5H) | null | [('m', [], '1H', 7.53, 7.52), ('m', [], '1H', 7.48, 7.48), ('t', ['7.9Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.1, 7.08), ('s', [], '3H', 3.85, 3.85), ('dd', ['6.7Hz', '1.6Hz'], '2H', 2.85, 2.85), ('hept', ['6.3Hz'], '1H', 2.03, 2.03), ('m', [], '9H', 1.43, 1.25), ('m', [], '5H', 0.9, 0.86)] | 24 | 13 | 24 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1cccc(OC)c1 | 26 | 26 | [0.40264093 0.61484381 0.59374349 0.69765626] | [0.11488246 0.71796879 0.88150191 0.80000004] | 13C NMR | 125 MHz | CDCl3 | 200.7, 159.9, 139.0, 129.6, 120.9, 119.4, 112.5, 55.5, 43.3, 35.9, 33.4, 29.0, 26.6, 23.1, 14.2, 11.0 | null | [(200.7, None, None), (159.9, None, None), (139.0, None, None), (129.6, None, None), (120.9, None, None), (119.4, None, None), (112.5, None, None), (55.5, None, None), (43.3, None, None), (35.9, None, None), (33.4, None, None), (29.0, None, None), (26.6, None, None), (23.1, None, None), (14.2, None, None), (11.0, None,... | 16 | 16 | 16 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C)cc1 | 27 | 27 | [0.38386206 0.29101564 0.61307467 0.35742191] | [0.11488246 0.37734376 0.88039733 0.46015626] | 1H NMR | 300 MHz | CDCl3 | 7.78 (d, J = 8.2 Hz, 2H), 7.16 (d, J = 7.8 Hz, 2H), 2.76 (d, J = 6.7 Hz, 2H), 2.31 (s, 3H), 2.00-1.91 (m, 1H), 1.36-1.15 (m, 8H), 0.80 (t, J = 7.4 Hz, 6H) | null | [('d', ['8.2Hz'], '2H', 7.78, 7.78), ('d', ['7.8Hz'], '2H', 7.16, 7.16), ('d', ['6.7Hz'], '2H', 2.76, 2.76), ('s', [], '3H', 2.31, 2.31), ('m', [], '1H', 2.0, 1.91), ('m', [], '8H', 1.36, 1.15), ('t', ['7.4Hz'], '6H', 0.8, 0.8)] | 24 | 11 | 24 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C(C)C)cc1 | 27 | 27 | [0.37226336 0.59531252 0.62522569 0.67968757] | [0.11598709 0.70039067 0.88150191 0.78164064] | 1H NMR | 300 MHz | CDCl3 | 7.89 (d, J = 8.2 Hz, 2H), 7.31 (d, J = 8.3 Hz, 2H), 2.96 (p, J = 6.9 Hz, 1H), 2.84 (d, J = 6.7 Hz, 2H), 2.04 (dt, J = 12.4, 6.0 Hz, 1H), 1.36-1.14 (m, 14H), 0.95-0.81 (m, 6H) | null | [('d', ['8.2Hz'], '2H', 7.89, 7.89), ('d', ['8.3Hz'], '2H', 7.31, 7.31), ('p', ['6.9Hz'], '1H', 2.96, 2.96), ('d', ['6.7Hz'], '2H', 2.84, 2.84), ('dt', ['12.4Hz', '6.0Hz'], '1H', 2.04, 2.04), ('m', [], '14H', 1.36, 1.14), ('m', [], '6H', 0.95, 0.81)] | 28 | 12 | 28 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C(C)C)cc1 | 27 | 27 | [0.37226336 0.59531252 0.62522569 0.67968757] | [0.11598709 0.70039067 0.88150191 0.78164064] | 13C NMR | 75 MHz | CDCl3 | 200.6, 154.4, 135.5, 128.5, 126.8, 43.1, 35.9, 34.4, 33.4, 29.0, 26.6, 23.8, 23.1, 14.3, 11.1 | null | [(200.6, None, None), (154.4, None, None), (135.5, None, None), (128.5, None, None), (126.8, None, None), (43.1, None, None), (35.9, None, None), (34.4, None, None), (33.4, None, None), (29.0, None, None), (26.6, None, None), (23.8, None, None), (23.1, None, None), (14.3, None, None), (11.1, None, None)] | 18 | 15 | 15 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C(F)(F)F)cc1 | 28 | 28 | [0.38551901 0.29082032 0.61307467 0.35996096] | [0.11543478 0.38066409 0.88094957 0.48515628] | 1H NMR | 300 MHz | CDCl3 | 8.05 (d, J = 8.2 Hz, 2H), 7.72 (d, J = 8.2 Hz, 2H), 2.89 (d, J = 6.6 Hz, 1H), 2.08-1.97 (m, 2H), 1.47-1.23 (m, 8H), 0.94-0.84 (m, 6H) | null | [('d', ['8.2Hz'], '2H', 8.05, 8.05), ('d', ['8.2Hz'], '2H', 7.72, 7.72), ('d', ['6.6Hz'], '1H', 2.89, 2.89), ('m', [], '2H', 2.08, 1.97), ('m', [], '8H', 1.47, 1.23), ('m', [], '6H', 0.94, 0.84)] | 21 | 10 | 21 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)C1CCCCC1 | 28 | 28 | [0.40374556 0.62070318 0.59319115 0.68320318] | [0.11598709 0.70390628 0.88039733 0.80781254] | 1H NMR | 300 MHz | CDCl3 | 2.36-2.25 (m, 3H), 1.89-1.61 (m, 6H), 1.37-1.13 (m, 13H), 0.89-0.77 (m, 6H) | null | [('m', [], '3H', 2.36, 2.25), ('m', [], '6H', 1.89, 1.61), ('m', [], '13H', 1.37, 1.13), ('m', [], '6H', 0.89, 0.77)] | 28 | 12 | 28 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccccn1 | 29 | 29 | [0.40208859 0.11777344 0.59374349 0.1794922 ] | [0.11543478 0.19970705 0.88094957 0.28164064] | 1H NMR | 500 MHz | CDCl3 | 8.67 (ddd, J = 4.8, 1.8, 0.9 Hz, 1H), 8.03 (dt, J = 7.9, 1.1 Hz, 1H), 7.82 (td, J = 7.7, 1.7 Hz, 1H), 7.45 (ddd, J = 7.5, 4.7, 1.3 Hz, 1H), 3.15 (dd, J = 6.7, 1.5 Hz, 2H), 2.06 (hept, J = 6.3 Hz, 1H), 1.43-1.26 (m, 9H), 0.90-0.85 (m, 5H) | null | [('ddd', ['4.8Hz', '1.8Hz', '0.9Hz'], '1H', 8.67, 8.67), ('dt', ['7.9Hz', '1.1Hz'], '1H', 8.03, 8.03), ('td', ['7.7Hz', '1.7Hz'], '1H', 7.82, 7.82), ('ddd', ['7.5Hz', '4.7Hz', '1.3Hz'], '1H', 7.45, 7.45), ('dd', ['6.7Hz', '1.5Hz'], '2H', 3.15, 3.15), ('hept', ['6.3Hz'], '1H', 2.06, 2.06), ('m', [], '9H', 1.43, 1.26), (... | 21 | 12 | 21 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccccn1 | 29 | 29 | [0.40208859 0.11777344 0.59374349 0.1794922 ] | [0.11543478 0.19970705 0.88094957 0.28164064] | 13C NMR | 125 MHz | CDCl3 | 202.5, 154.0, 149.0, 137.0, 127.0, 121.9, 42.0, 35.4, 33.5, 29.1, 26.7, 23.1, 14.2, 11.1 | null | [(202.5, None, None), (154.0, None, None), (149.0, None, None), (137.0, None, None), (127.0, None, None), (121.9, None, None), (42.0, None, None), (35.4, None, None), (33.5, None, None), (29.1, None, None), (26.7, None, None), (23.1, None, None), (14.2, None, None), (11.1, None, None)] | 14 | 14 | 14 |
10.1002_anie.202002815 | C=CC[N+](C)(CC=C)CCCC.[Br-] | 2 | 2 | [0.07815321 0.28750001 0.2167854 0.36171876] | [0.07401082 0.28515627 0.92237353 0.49687503] | 1H NMR | 600 MHz | CDCl3 | 6.04-5.94 (m, 2H), 5.89-5.83 (m, 2H), 5.78-5.73 (m, 2H), 4.31 (ddd, J = 45.6, 13.2, 7.2 Hz, 4H), 3.42-3.35 (m, 2H), 3.30 (s, 3H), 1.82-1.75 (m, 2H), 1.48-1.38 (m, 2H), 1.00 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 6.04, 5.94), ('m', [], '2H', 5.89, 5.83), ('m', [], '2H', 5.78, 5.73), ('ddd', ['45.6Hz', '13.2Hz', '7.2Hz'], '4H', 4.31, 4.31), ('m', [], '2H', 3.42, 3.35), ('s', [], '3H', 3.3, 3.3), ('m', [], '2H', 1.82, 1.75), ('m', [], '2H', 1.48, 1.38), ('t', ['7.2Hz'], '3H', 1.0, 1.0)] | 22 | 8 | 22 |
10.1002_anie.202002815 | C=CC[N+](C)(CC=C)CCCC.[Br-] | 2 | 2 | [0.07815321 0.28750001 0.2167854 0.36171876] | [0.07401082 0.28515627 0.92237353 0.49687503] | 13C NMR | 101 MHz | CDCl3 | 129.72, 124.22, 63.54, 60.69, 47.77, 24.29, 19.66, 13.63 | null | [(129.72, None, None), (124.22, None, None), (63.54, None, None), (60.69, None, None), (47.77, None, None), (24.29, None, None), (19.66, None, None), (13.63, None, None)] | 11 | 8 | 8 |
10.1002_anie.202002815 | C=CC[N+](C)(CC=C)CCCC.[Cl-] | 2 | 2 | [0.07822225 0.58281253 0.20794829 0.65312503] | [0.07401082 0.57968752 0.92182129 0.82500003] | 1H NMR | 400 MHz | D2O | 6.10-5.93 (m, 2H), 5.77-5.62 (m, 4H), 3.97-3.80 (m, 4H), 3.29-3.14 (m, 2H), 2.96 (s, 3H), 1.84-1.64 (m, 2H), 1.46-1.24 (m, 2H), 0.93 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 6.1, 5.93), ('m', [], '4H', 5.77, 5.62), ('m', [], '4H', 3.97, 3.8), ('m', [], '2H', 3.29, 3.14), ('s', [], '3H', 2.96, 2.96), ('m', [], '2H', 1.84, 1.64), ('m', [], '2H', 1.46, 1.24), ('t', ['7.4Hz'], '3H', 0.93, 0.93)] | 22 | 8 | 22 |
10.1002_anie.202002815 | C=CC[N+](C)(CC=C)CCCC.[Cl-] | 2 | 2 | [0.07822225 0.58281253 0.20794829 0.65312503] | [0.07401082 0.57968752 0.92182129 0.82500003] | 13C NMR | 101 MHz | D2O | 129.22, 127.20, 126.39, 124.90, 64.15, 61.40, 58.10, 47.76, 24.07, 19.72, 13.46 | null | [(129.22, None, None), (127.2, None, None), (126.39, None, None), (124.9, None, None), (64.15, None, None), (61.4, None, None), (58.1, None, None), (47.76, None, None), (24.07, None, None), (19.72, None, None), (13.46, None, None)] | 11 | 8 | 11 |
10.1002_anie.202002815 | C=CC[N+](C)(CC=C)CCCC | 3 | 3 | [0.07891265 0.12402345 0.20601518 0.19433596] | [0.07290617 0.12031251 0.92182129 0.33359377] | 1H NMR | 400 MHz | D2O | 6.09-5.96 (m, 2H), 5.76-5.64 (m, 4H), 3.97-3.83 (m, 4H), 3.28-3.18 (m, 2H), 2.98 (s, 3H), 1.82-1.69 (m, 2H), 1.43-1.29 (m, 2H), 0.94 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 6.09, 5.96), ('m', [], '4H', 5.76, 5.64), ('m', [], '4H', 3.97, 3.83), ('m', [], '2H', 3.28, 3.18), ('s', [], '3H', 2.98, 2.98), ('m', [], '2H', 1.82, 1.69), ('m', [], '2H', 1.43, 1.29), ('t', ['7.4Hz'], '3H', 0.94, 0.94)] | 22 | 8 | 22 |
10.1002_anie.202002815 | C=CC[N+](C)(CC=C)CCCC | 3 | 3 | [0.07891265 0.12402345 0.20601518 0.19433596] | [0.07290617 0.12031251 0.92182129 0.33359377] | 13C NMR | 101 MHz | D2O | 129.26, 124.91, 64.16, 61.41, 47.84, 24.12, 19.73, 13.50 | null | [(129.26, None, None), (124.91, None, None), (64.16, None, None), (61.41, None, None), (47.84, None, None), (24.12, None, None), (19.73, None, None), (13.5, None, None)] | 11 | 8 | 8 |
10.1002_anie.201309650 | O(c1ccccc1)NC(C)=O | 2 | 2 | [0.17398065 0.81562504 0.29107238 0.85625003] | [0.32807778 0.81875001 0.84946742 0.87187503] | 1H NMR | 400 MHz | DMSO-d6 | 11.66 (s, 1H), 7.31 (t, J = 7.8 Hz, 2H), 6.99-7.03 (m, 3H), 1.91 (s, 3H) | null | [('s', [], '1H', 11.66, 11.66), ('t', ['7.8Hz'], '2H', 7.31, 7.31), ('m', [], '3H', 7.03, 6.99), ('s', [], '3H', 1.91, 1.91)] | 9 | 5 | 9 |
10.1002_anie.201309650 | O(c1ccccc1)NC(C)=O | 2 | 2 | [0.17398065 0.81562504 0.29107238 0.85625003] | [0.32807778 0.81875001 0.84946742 0.87187503] | 13C NMR | 100 MHz | DMSO-d6 | 167.16, 159.51, 129.39, 122.21, 112.82, 19.40 | null | [(167.16, None, None), (159.51, None, None), (129.39, None, None), (122.21, None, None), (112.82, None, None), (19.4, None, None)] | 8 | 6 | 6 |
10.1002_anie.201309650 | O(c1ccccc1C)NC(C)=O | 3 | 3 | [0.17232369 0.12226563 0.28582536 0.17578127] | [0.32780163 0.10527344 0.84946742 0.17753907] | 1H NMR | 400 MHz | DMSO-d6 | 11.64 (s, 1H), 7.14 (t, J = 7.5 Hz, 2H), 6.97 (d, J = 7.9 Hz, 1H), 6.91 (t, J = 7.3 Hz, 1H), 2.20 (s, 3H), 1.91 (s, 3H) | null | [('s', [], '1H', 11.64, 11.64), ('t', ['7.5Hz'], '2H', 7.14, 7.14), ('d', ['7.9Hz'], '1H', 6.97, 6.97), ('t', ['7.3Hz'], '1H', 6.91, 6.91), ('s', [], '3H', 2.2, 2.2), ('s', [], '3H', 1.91, 1.91)] | 11 | 7 | 11 |
10.1002_anie.201309650 | O(c1ccccc1C)NC(C)=O | 3 | 3 | [0.17232369 0.12226563 0.28582536 0.17578127] | [0.32780163 0.10527344 0.84946742 0.17753907] | 13C NMR | 100 MHz | DMSO-d6 | 167.03, 157.40, 130.63, 126.82, 123.46, 121.94, 111.52, 19.40, 15.41 | null | [(167.03, None, None), (157.4, None, None), (130.63, None, None), (126.82, None, None), (123.46, None, None), (121.94, None, None), (111.52, None, None), (19.4, None, None), (15.41, None, None)] | 9 | 9 | 9 |
10.1002_anie.201309650 | O(c1cccc(C)c1)NC(C)=O | 3 | 3 | [0.16845745 0.24921876 0.30570885 0.28906252] | [0.33581025 0.23476564 0.85057205 0.30664062] | 1H NMR | 400 MHz | DMSO-d6 | 11.58 (s, 1H), 7.18 (t, J = 7.8 Hz, 1H), 6.77-6.83 (m, 3H), 2.28 (s, 3H), 1.90 (s, 3H) | null | [('s', [], '1H', 11.58, 11.58), ('t', ['7.8Hz'], '1H', 7.18, 7.18), ('m', [], '3H', 6.83, 6.77), ('s', [], '3H', 2.28, 2.28), ('s', [], '3H', 1.9, 1.9)] | 11 | 7 | 11 |
10.1002_anie.201309650 | O(c1cccc(C)c1)NC(C)=O | 3 | 3 | [0.16845745 0.24921876 0.30570885 0.28906252] | [0.33581025 0.23476564 0.85057205 0.30664062] | 13C NMR | 100 MHz | DMSO-d6 | 167.08, 159.56, 139.02, 129.13, 122.89, 113.28, 109.92, 21.02, 19.39 | null | [(167.08, None, None), (159.56, None, None), (139.02, None, None), (129.13, None, None), (122.89, None, None), (113.28, None, None), (109.92, None, None), (21.02, None, None), (19.39, None, None)] | 9 | 9 | 9 |
10.1002_anie.201309650 | O(c1ccc(C)cc1)NC(C)=O | 3 | 3 | [0.16873361 0.35664063 0.30488037 0.3980469 ] | [0.34409505 0.34609376 0.84781045 0.41796879] | 1H NMR | 400 MHz | DMSO-d6 | 11.60 (s, 1H), 7.10 (d, J = 8.2 Hz, 2H), 6.88 (d, J = 8.1 Hz, 2H), 2.24 (s, 3H), 1.89 (s, 3H) | null | [('s', [], '1H', 11.6, 11.6), ('d', ['8.2Hz'], '2H', 7.1, 7.1), ('d', ['8.1Hz'], '2H', 6.88, 6.88), ('s', [], '3H', 2.24, 2.24), ('s', [], '3H', 1.89, 1.89)] | 11 | 5 | 11 |
10.1002_anie.201309650 | O(c1ccc(C)cc1)NC(C)=O | 3 | 3 | [0.16873361 0.35664063 0.30488037 0.3980469 ] | [0.34409505 0.34609376 0.84781045 0.41796879] | 13C NMR | 100 MHz | DMSO-d6 | 167.03, 157.49, 130.99, 129.64, 112.76, 20.04, 19.39 | null | [(167.03, None, None), (157.49, None, None), (130.99, None, None), (129.64, None, None), (112.76, None, None), (20.04, None, None), (19.39, None, None)] | 9 | 7 | 7 |
10.1002_anie.201309650 | O(c1ccc(C(C)(C)C)cc1)NC(C)=O | 3 | 3 | [0.16597201 0.4761719 0.32117378 0.52148441] | [0.35983617 0.45742189 0.84836274 0.52929691] | 1H NMR | 400 MHz | DMSO-d6 | 11.61 (s, 1H), 7.31 (d, J = 8.6 Hz, 2H), 6.91 (d, J = 8.4 Hz, 2H), 1.90 (s, 3H), 1.25 (s, 9H) | null | [('s', [], '1H', 11.61, 11.61), ('d', ['8.6Hz'], '2H', 7.31, 7.31), ('d', ['8.4Hz'], '2H', 6.91, 6.91), ('s', [], '3H', 1.9, 1.9), ('s', [], '9H', 1.25, 1.25)] | 17 | 5 | 17 |
10.1002_anie.201309650 | O(c1ccc(C(C)(C)C)cc1)NC(C)=O | 3 | 3 | [0.16597201 0.4761719 0.32117378 0.52148441] | [0.35983617 0.45742189 0.84836274 0.52929691] | 13C NMR | 100 MHz | DMSO-d6 | 167.02, 157.33, 144.50, 125.95, 112.42, 33.84, 31.27, 19.39 | null | [(167.02, None, None), (157.33, None, None), (144.5, None, None), (125.95, None, None), (112.42, None, None), (33.84, None, None), (31.27, None, None), (19.39, None, None)] | 12 | 8 | 8 |
10.1002_anie.201309650 | O(c1ccc(-c2ccccc2)cc1)NC(C)=O | 3 | 3 | [0.16790513 0.60703127 0.31841219 0.65234375] | [0.35652223 0.58671878 0.84725811 0.67734381] | 1H NMR | 400 MHz | DMSO-d6 | 11.75 (s, 1H), 7.61 (d, J = 7.5 Hz, 4H), 7.44 (t, J = 7.5 Hz, 2H), 7.33 (t, J = 7.3 Hz, 1H), 7.10 (d, J = 8.4 Hz, 2H), 1.94 (s, 3H) | null | [('s', [], '1H', 11.75, 11.75), ('d', ['7.5Hz'], '4H', 7.61, 7.61), ('t', ['7.5Hz'], '2H', 7.44, 7.44), ('t', ['7.3Hz'], '1H', 7.33, 7.33), ('d', ['8.4Hz'], '2H', 7.1, 7.1), ('s', [], '3H', 1.94, 1.94)] | 13 | 7 | 13 |
10.1002_anie.201309650 | O(c1ccc(-c2ccccc2)cc1)NC(C)=O | 3 | 3 | [0.16790513 0.60703127 0.31841219 0.65234375] | [0.35652223 0.58671878 0.84725811 0.67734381] | 13C NMR | 100 MHz | DMSO-d6 | 167.25, 159.17, 139.58, 134.37, 128.85, 127.70, 126.94, 126.32, 113.37, 19.41 | null | [(167.25, None, None), (159.17, None, None), (139.58, None, None), (134.37, None, None), (128.85, None, None), (127.7, None, None), (126.94, None, None), (126.32, None, None), (113.37, None, None), (19.41, None, None)] | 14 | 10 | 10 |
10.1002_anie.201309650 | O(c1ccc(F)cc1)NC(C)=O | 3 | 3 | [0.1668005 0.73671876 0.30708965 0.78046879] | [0.34575201 0.71796879 0.84836274 0.78984378] | 1H NMR | 400 MHz | DMSO-d6 | 11.71 (s, 1H), 7.14 (t, J = 8.7 Hz, 2H), 7.04-7.03 (br, 2H), 1.90 (s, 3H) | null | [('s', [], '1H', 11.71, 11.71), ('t', ['8.7Hz'], '2H', 7.14, 7.14), ('br', [], '2H', 7.04, 7.03), ('s', [], '3H', 1.9, 1.9)] | 8 | 4 | 8 |
10.1002_anie.201309650 | O(c1ccc(F)cc1)NC(C)=O | 3 | 3 | [0.1668005 0.73671876 0.30708965 0.78046879] | [0.34575201 0.71796879 0.84836274 0.78984378] | 13C NMR | 100 MHz | DMSO-d6 | 167.30, 158.57, 155.74, 115.78 (d, J = 23.0 Hz ), 114.47 (d, J = 8.0 Hz ), 19.38 | null | [(167.3, None, None), (158.57, None, None), (155.74, None, None), (115.78, 'd', 23.0), (114.47, 'd', 8.0), (19.38, None, None)] | 8 | 6 | 6 |
10.1002_anie.201309650 | O(c1cccc(Br)c1)NC(C)=O | 3 | 3 | [0.1668005 0.86015628 0.31537444 0.90078126] | [0.3451997 0.84687504 0.84670582 0.90000006] | 1H NMR | 400 MHz | DMSO-d6 | 11.76 (s, 1H), 7.30-7.22(m, 3H), 7.05-7.03 (m, 1H), 1.93 (s, 3H) | null | [('s', [], '1H', 11.76, 11.76), ('m', [], '3H', 7.3, 7.22), ('m', [], '1H', 7.05, 7.03), ('s', [], '3H', 1.93, 1.93)] | 8 | 6 | 8 |
10.1002_anie.201309650 | O(c1cccc(Br)c1)NC(C)=O | 3 | 3 | [0.1668005 0.86015628 0.31537444 0.90078126] | [0.3451997 0.84687504 0.84670582 0.90000006] | 13C NMR | 100 MHz | DMSO-d6 | 160.43, 131.25, 125.13, 121.91, 115.74, 112.35, 19.35 | null | [(160.43, None, None), (131.25, None, None), (125.13, None, None), (121.91, None, None), (115.74, None, None), (112.35, None, None), (19.35, None, None)] | 8 | 8 | 7 |
10.1002_anie.201309650 | C(c1ccc(ONC(C)=O)cc1)(OC)=O | 4 | 4 | [0.17066672 0.16054689 0.35127521 0.20878907] | [0.39214686 0.14296876 0.85057205 0.21406251] | 1H NMR | 400 MHz | DMSO-d6 | 11.85 (s, 1H), 7.94 (d, J = 8.7 Hz, 2H), 7.14 (d, J = 8.5 Hz, 2H), 3.83 (s, 3H), 1.95 (s, 3H) | null | [('s', [], '1H', 11.85, 11.85), ('d', ['8.7Hz'], '2H', 7.94, 7.94), ('d', ['8.5Hz'], '2H', 7.14, 7.14), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 1.95, 1.95)] | 11 | 5 | 11 |
10.1002_anie.201309650 | C(c1ccc(ONC(C)=O)cc1)(OC)=O | 4 | 4 | [0.17066672 0.16054689 0.35127521 0.20878907] | [0.39214686 0.14296876 0.85057205 0.21406251] | 13C NMR | 100 MHz | DMSO-d6 | 165.64, 163.24, 131.16, 123.63, 112.94, 51.90, 19.30 | null | [(165.64, None, None), (163.24, None, None), (131.16, None, None), (123.63, None, None), (112.94, None, None), (51.9, None, None), (19.3, None, None)] | 10 | 8 | 7 |
10.1002_anie.201309650 | O(c1cc(Cl)cc(Cl)c1)NC(C)=O | 4 | 4 | [0.1668005 0.26562502 0.31758373 0.328125 ] | [0.34713281 0.27167969 0.84836274 0.32597659] | 1H NMR | 400 MHz | DMSO-d6 | 11.86 (s, 1H), 7.23 (s, 1H), 7.13 (s, 2H), 1.95 (s, 3H) | null | [('s', [], '1H', 11.86, 11.86), ('s', [], '1H', 7.23, 7.23), ('s', [], '2H', 7.13, 7.13), ('s', [], '3H', 1.95, 1.95)] | 7 | 4 | 7 |
10.1002_anie.201309650 | O(c1cc(Cl)cc(Cl)c1)NC(C)=O | 4 | 4 | [0.1668005 0.26562502 0.31758373 0.328125 ] | [0.34713281 0.27167969 0.84836274 0.32597659] | 13C NMR | 100 MHz | DMSO-d6 | 167.63, 160.98, 134.69, 122.01, 112.31, 19.31 | null | [(167.63, None, None), (160.98, None, None), (134.69, None, None), (122.01, None, None), (112.31, None, None), (19.31, None, None)] | 8 | 6 | 6 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1ccccc1O | 4 | 4 | [0.18088464 0.39570313 0.31012739 0.45429688] | [0.34740898 0.38515626 0.84781045 0.47421877] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.32 (m, 5H), 7.27-7.23 (m, 1H), 7.13 (dd, J = 7.5 Hz, 1.6 Hz, 1H), 6.96-6.91 (m, 2H), 5.87 (d, J = 1.2 Hz, 1H), 5.42 (d, J = 1.2 Hz, 1H), 5.16 (s, 1H) | null | [('m', [], '5H', 7.38, 7.32), ('m', [], '1H', 7.27, 7.23), ('dd', ['7.5Hz', '1.6Hz'], '1H', 7.13, 7.13), ('m', [], '2H', 6.96, 6.91), ('d', ['1.2Hz'], '1H', 5.87, 5.87), ('d', ['1.2Hz'], '1H', 5.42, 5.42), ('s', [], '1H', 5.16, 5.16)] | 12 | 9 | 12 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1ccccc1O | 4 | 4 | [0.18088464 0.39570313 0.31012739 0.45429688] | [0.34740898 0.38515626 0.84781045 0.47421877] | 13C NMR | 400 MHz | CDCl3 | 153.08, 145.22, 139.39, 130.40, 129.46, 128.67, 128.59, 127.54, 127.03, 120.44, 116.70, 115.81 | null | [(153.08, None, None), (145.22, None, None), (139.39, None, None), (130.4, None, None), (129.46, None, None), (128.67, None, None), (128.59, None, None), (127.54, None, None), (127.03, None, None), (120.44, None, None), (116.7, None, None), (115.81, None, None)] | 14 | 12 | 12 |
10.1002_anie.201309650 | C=C(c1cccc(C)c1)c1ccccc1O | 4 | 4 | [0.1668005 0.58125004 0.32034532 0.63906251] | [0.35348449 0.57031254 0.84725811 0.66015625] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.20 (m, 2H), 7.17-7.13 (m, 4H), 6.95-6.90 (m, 2H), 5.83 (d, J = 1.0 Hz, 1H), 5.39 (d, J = 1.0 Hz, 1H), 5.16 (s, 1H), 2.32 (s, 3H) | null | [('m', [], '2H', 7.27, 7.2), ('m', [], '4H', 7.17, 7.13), ('m', [], '2H', 6.95, 6.9), ('d', ['1.0Hz'], '1H', 5.83, 5.83), ('d', ['1.0Hz'], '1H', 5.39, 5.39), ('s', [], '1H', 5.16, 5.16), ('s', [], '3H', 2.32, 2.32)] | 14 | 11 | 14 |
10.1002_anie.201309650 | C=C(c1cccc(C)c1)c1ccccc1O | 4 | 4 | [0.1668005 0.58125004 0.32034532 0.63906251] | [0.35348449 0.57031254 0.84725811 0.66015625] | 13C NMR | 400 MHz | CDCl3 | 153.09, 145.37, 139.37, 138.35, 130.38, 129.41, 128.59, 127.68, 127.64, 124.22, 120.41, 116.59, 115.81, 21.40 | null | [(153.09, None, None), (145.37, None, None), (139.37, None, None), (138.35, None, None), (130.38, None, None), (129.41, None, None), (128.59, None, None), (127.68, None, None), (127.64, None, None), (124.22, None, None), (120.41, None, None), (116.59, None, None), (115.81, None, None), (21.4, None, None)] | 15 | 15 | 14 |
10.1002_anie.201309650 | [N+](c1cccc(C(=C)c2ccccc2O)c1)(=O)[O-] | 4 | 4 | [0.1668005 0.76718756 0.34354273 0.82500003] | [0.37971967 0.75546881 0.84836274 0.84453128] | 1H NMR | 400 MHz | CDCl3 | 8.23 (t, J = 2.0 Hz, 1H), 8.15 (dq, J = 8.2 Hz, 0.9 Hz, 1H), 7.63 (dt, J = 8.1 Hz, 1.2 Hz, 1H), 7.48 (t, J = 8.0 Hz, 1H), 7.30-7.26 (m, 1H), 7.11 (dd, J = 7.6 Hz, 1.6 Hz, 1H), 6.98-6.93 (m, 2H), 5.98 (s, 1H), 5.57 (s, 1H), 5.16 (br s, 1H) | null | [('t', ['2.0Hz'], '1H', 8.23, 8.23), ('dq', ['8.2Hz', '0.9Hz'], '1H', 8.15, 8.15), ('dt', ['8.1Hz', '1.2Hz'], '1H', 7.63, 7.63), ('t', ['8.0Hz'], '1H', 7.48, 7.48), ('m', [], '1H', 7.3, 7.26), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.11, 7.11), ('m', [], '2H', 6.98, 6.93), ('s', [], '1H', 5.98, 5.98), ('s', [], '1H', 5.57, 5... | 11 | 10 | 11 |
10.1002_anie.201309650 | [N+](c1cccc(C(=C)c2ccccc2O)c1)(=O)[O-] | 4 | 4 | [0.1668005 0.76718756 0.34354273 0.82500003] | [0.37971967 0.75546881 0.84836274 0.84453128] | 13C NMR | 400 MHz | CDCl3 | 152.88, 148.51, 143.69, 141.79, 132.89, 130.49, 129.97, 129.39, 126.44, 122.88, 121.63, 120.88, 118.82, 116.07 | null | [(152.88, None, None), (148.51, None, None), (143.69, None, None), (141.79, None, None), (132.89, None, None), (130.49, None, None), (129.97, None, None), (129.39, None, None), (126.44, None, None), (122.88, None, None), (121.63, None, None), (120.88, None, None), (118.82, None, None), (116.07, None, None)] | 14 | 14 | 14 |
10.1002_anie.201309650 | C=C(c1cccc(OC)c1)c1ccccc1O | 5 | 5 | [0.16555777 0.19453126 0.34354273 0.25195314] | [0.37557727 0.18183594 0.84946742 0.27011721] | 13C NMR | 400 MHz | CDCl3 | 159.80, 153.06, 145.14, 140.90, 130.39, 129.67, 129.46, 127.48, 120.42, 119.55, 116.91, 115.83, 113.89, 112.80, 55.21 | null | [(159.8, None, None), (153.06, None, None), (145.14, None, None), (140.9, None, None), (130.39, None, None), (129.67, None, None), (129.46, None, None), (127.48, None, None), (120.42, None, None), (119.55, None, None), (116.91, None, None), (115.83, None, None), (113.89, None, None), (112.8, None, None), (55.21, None, ... | 15 | 15 | 15 |
10.1002_anie.201309650 | C=C(c1ccccc1C)c1ccccc1O | 5 | 5 | [0.16707666 0.41484378 0.29687175 0.47265629] | [0.33636259 0.40468751 0.84891508 0.49218754] | 1H NMR | 400 MHz | CDCl3 | 7.32 (dd, J = 6.9 Hz, 1.7Hz, 1H),7.28-7.22 (m, 2H), 7.20-7.16 (m, 2H), 7.03 (dd, J = 7.7 Hz, 1.6 Hz, 1H),6.89 (dd, J = 8.1 Hz, 0.9 Hz, 1H), 6.84 (td, J = 7.5 Hz, 1.0 Hz, 1H), 5.64 (d, J = 1.5 Hz, 1H), 5.50 (d, J = 1.5 Hz, 1H), 5.47 (br s, 1H), 2.07 (s, 3H) | null | [('dd', ['6.9Hz', '1.7Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.28, 7.22), ('m', [], '2H', 7.2, 7.16), ('dd', ['7.7Hz', '1.6Hz'], '1H', 7.03, 7.03), ('dd', ['8.1Hz', '0.9Hz'], '1H', 6.89, 6.89), ('td', ['7.5Hz', '1.0Hz'], '1H', 6.84, 6.84), ('d', ['1.5Hz'], '1H', 5.64, 5.64), ('d', ['1.5Hz'], '1H', 5.5, 5.5), ('brs', ... | 14 | 11 | 14 |
10.1002_anie.201309650 | C=C(c1ccccc1C)c1ccccc1O | 5 | 5 | [0.16707666 0.41484378 0.29687175 0.47265629] | [0.33636259 0.40468751 0.84891508 0.49218754] | 13C NMR | 400 MHz | CDCl3 | 152.95, 146.74, 141.04, 136.05, 130.80, 129.62, 129.36, 129.24, 128.35, 127.52, 126.23, 120.47, 118.63, 116.05, 20.14 | null | [(152.95, None, None), (146.74, None, None), (141.04, None, None), (136.05, None, None), (130.8, None, None), (129.62, None, None), (129.36, None, None), (129.24, None, None), (128.35, None, None), (127.52, None, None), (126.23, None, None), (120.47, None, None), (118.63, None, None), (116.05, None, None), (20.14, None... | 15 | 15 | 15 |
10.1002_anie.201309650 | C=C(c1ccc(C)cc1)c1ccccc1O | 5 | 5 | [0.16707666 0.61875006 0.31785987 0.67656253] | [0.3567984 0.60820315 0.84836274 0.69648442] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.22 (m, 3H), 7.13-7.15 (m, 3H), 6.95-6.90 (m, 2H), 5.81 (s, 1H), 5.35 (s, 1H), 5.18 (s, 1H), 2.34 (s, 3H) | null | [('m', [], '3H', 7.27, 7.22), ('m', [], '3H', 7.15, 7.13), ('m', [], '2H', 6.95, 6.9), ('s', [], '1H', 5.81, 5.81), ('s', [], '1H', 5.35, 5.35), ('s', [], '1H', 5.18, 5.18), ('s', [], '3H', 2.34, 2.34)] | 14 | 9 | 14 |
10.1002_anie.201309650 | C=C(c1ccc(C)cc1)c1ccccc1O | 5 | 5 | [0.16707666 0.61875006 0.31785987 0.67656253] | [0.3567984 0.60820315 0.84836274 0.69648442] | 13C NMR | 400 MHz | CDCl3 | 153.10, 145.04, 138.60, 136.46, 130.37, 129.39, 129.37, 127.70, 126.94, 120.38, 115.81, 115.77, 21.14 | null | [(153.1, None, None), (145.04, None, None), (138.6, None, None), (136.46, None, None), (130.37, None, None), (129.39, None, None), (129.37, None, None), (127.7, None, None), (126.94, None, None), (120.38, None, None), (115.81, None, None), (115.77, None, None), (21.14, None, None)] | 15 | 13 | 13 |
10.1002_anie.201309650 | CC(C)(C)c1ccc(C(=C)c2ccccc2O)cc1 | 5 | 5 | [0.16238193 0.80468757 0.33608642 0.86718757] | [0.3650832 0.79296882 0.85001971 0.88203129] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.29 (m, 4H), 7.27-7.23 (m, 1H), 7.15 (dd, J = 7.5 Hz, 1.6 Hz, 1H), 6.96-6.90 (m, 2H), 5.85 (d, J = 1.2 Hz, 1H), 5.37 (d, J = 1.2 Hz, 1H), 5.18 (s, 1H), 1.31 (s, 9H) | null | [('m', [], '4H', 7.37, 7.29), ('m', [], '1H', 7.27, 7.23), ('dd', ['7.5Hz', '1.6Hz'], '1H', 7.15, 7.15), ('m', [], '2H', 6.96, 6.9), ('d', ['1.2Hz'], '1H', 5.85, 5.85), ('d', ['1.2Hz'], '1H', 5.37, 5.37), ('s', [], '1H', 5.18, 5.18), ('s', [], '9H', 1.31, 1.31)] | 20 | 9 | 20 |
10.1002_anie.201309650 | CC(C)(C)c1ccc(C(=C)c2ccccc2O)cc1 | 5 | 5 | [0.16238193 0.80468757 0.33608642 0.86718757] | [0.3650832 0.79296882 0.85001971 0.88203129] | 13C NMR | 400 MHz | CDCl3 | 153.10, 151.84, 144.87, 136.25, 130.38, 129.38, 127.68, 126.71, 125.64, 120.39, 115.98, 115.75, 34.61, 31.23 | null | [(153.1, None, None), (151.84, None, None), (144.87, None, None), (136.25, None, None), (130.38, None, None), (129.38, None, None), (127.68, None, None), (126.71, None, None), (125.64, None, None), (120.39, None, None), (115.98, None, None), (115.75, None, None), (34.61, None, None), (31.23, None, None)] | 18 | 14 | 14 |
10.1002_anie.201309650 | C=C(c1ccc(OC)cc1)c1ccccc1O | 6 | 6 | [0.16693857 0.21171876 0.34575201 0.27421876] | [0.3794435 0.20000001 0.84891508 0.28828126] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.22 (m, 3H), 7.14 (dd, J = 7.5 Hz, 1.5Hz, 1H), 6.95-6.90 (m, 2H), 6.87-6.84 (m, 2H), 5.76 (d, J = 0.8 Hz, 1H), 5.30 (d, J = 0.8 Hz, 1H), 5.24 (br s, 1H), 3.80 (s, 3H) | null | [('m', [], '3H', 7.31, 7.22), ('dd', ['7.5Hz', '1.5Hz'], '1H', 7.14, 7.14), ('m', [], '2H', 6.95, 6.9), ('m', [], '2H', 6.87, 6.84), ('d', ['0.8Hz'], '1H', 5.76, 5.76), ('d', ['0.8Hz'], '1H', 5.3, 5.3), ('brs', [], '1H', 5.24, 5.24), ('s', [], '3H', 3.8, 3.8)] | 14 | 9 | 14 |
10.1002_anie.201309650 | C=C(c1ccc(OC)cc1)c1ccccc1O | 6 | 6 | [0.16693857 0.21171876 0.34575201 0.27421876] | [0.3794435 0.20000001 0.84891508 0.28828126] | 13C NMR | 400 MHz | CDCl3 | 159.99, 153.10, 144.51, 131.71, 130.34, 129.36, 128.31, 127.72, 120.36, 115.73, 114.81, 114.03, 55.28 | null | [(159.99, None, None), (153.1, None, None), (144.51, None, None), (131.71, None, None), (130.34, None, None), (129.36, None, None), (128.31, None, None), (127.72, None, None), (120.36, None, None), (115.73, None, None), (114.81, None, None), (114.03, None, None), (55.28, None, None)] | 15 | 13 | 13 |
10.1002_anie.201309650 | C=C(c1ccc(F)cc1)c1ccccc1O | 6 | 6 | [0.16210577 0.41484378 0.31785987 0.47734378] | [0.35099904 0.40429691 0.84836274 0.49257814] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.31 (m, 2H), 7.27-7.23 (m, 1H), 7.10 (dd, J = 7.5 Hz, 1.6 Hz, 1H), 7.04-6.98 (m, 2H), 6.95-6.90 (m, 2H), 5.81 (d, J = 0.7 Hz, 1H), 5.39 (d, J = 0.7 Hz, 1H), 5.19 (s, 1H) | null | [('m', [], '2H', 7.35, 7.31), ('m', [], '1H', 7.27, 7.23), ('dd', ['7.5Hz', '1.6Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 7.04, 6.98), ('m', [], '2H', 6.95, 6.9), ('d', ['0.7Hz'], '1H', 5.81, 5.81), ('d', ['0.7Hz'], '1H', 5.39, 5.39), ('s', [], '1H', 5.19, 5.19)] | 11 | 8 | 11 |
10.1002_anie.201309650 | C=C(c1ccc(F)cc1)c1ccccc1O | 6 | 6 | [0.16210577 0.41484378 0.31785987 0.47734378] | [0.35099904 0.40429691 0.84836274 0.49257814] | 13C NMR | 400 MHz | CDCl3 | 162.95 (d, JCF = 248.5 Hz), 153.02, 144.24, 135.62 (d, JCF = 4.0 Hz), 129.96 (d, JCF = 77.0 Hz), 128.79 (d, JCF = 8.0 Hz), 127.34, 120.52, 116.36 (d, JCF = 1.0 Hz), 115.86, 115.65, 115.43 | null | [(162.95, 'd', 248.5), (153.02, None, None), (144.24, None, None), (135.62, 'd', 4.0), (129.96, 'd', 77.0), (128.79, 'd', 8.0), (127.34, None, None), (120.52, None, None), (116.36, 'd', 1.0), (115.86, None, None), (115.65, None, None), (115.43, None, None)] | 14 | 12 | 12 |
10.1002_anie.201309650 | C=C(c1ccc(Cl)cc1)c1ccccc1O | 6 | 6 | [0.16569586 0.65625 0.32421155 0.71875007] | [0.36011232 0.64453125 0.84836274 0.73359379] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.23 (m, 5H), 7.09 (dd, J = 7.5 Hz, 1.3 Hz, 1H), 6.95-6.91 (m, 2H), 5.86 (s, 1H), 5.42 (s, 1H), 5.14 (br s, 1H) | null | [('m', [], '5H', 7.29, 7.23), ('dd', ['7.5Hz', '1.3Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 6.95, 6.91), ('s', [], '1H', 5.86, 5.86), ('s', [], '1H', 5.42, 5.42), ('brs', [], '1H', 5.14, 5.14)] | 11 | 8 | 11 |
10.1002_anie.201309650 | C=C(c1ccc(Cl)cc1)c1ccccc1O | 6 | 6 | [0.16569586 0.65625 0.32421155 0.71875007] | [0.36011232 0.64453125 0.84836274 0.73359379] | 13C NMR | 400 MHz | CDCl3 | 152.98, 144.20, 138.00, 134.44, 130.38, 129.63, 128.78, 128.31, 127.08, 120.56, 116.98, 115.87 | null | [(152.98, None, None), (144.2, None, None), (138.0, None, None), (134.44, None, None), (130.38, None, None), (129.63, None, None), (128.78, None, None), (128.31, None, None), (127.08, None, None), (120.56, None, None), (116.98, None, None), (115.87, None, None)] | 14 | 12 | 12 |
10.1002_anie.201309650 | C=C(c1ccc(C#N)cc1)c1ccccc1O | 7 | 7 | [0.16735281 0.09970703 0.33387714 0.16201173] | [0.36894942 0.08896485 0.84946742 0.17724611] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.58 (m, 2H), 7.45-7.43 (m, 2H), 7.29-7.25 (m, 1H), 7.09 (dd, J = 7.4 Hz, 1.5Hz, 1H), 6.96-6.92 (m, 2H), 5.95 (s, 1H), 5.56 (s, 1H), 5.27 (br s, 1H) | null | [('m', [], '2H', 7.6, 7.58), ('m', [], '2H', 7.45, 7.43), ('m', [], '1H', 7.29, 7.25), ('dd', ['7.4Hz', '1.5Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 6.96, 6.92), ('s', [], '1H', 5.95, 5.95), ('s', [], '1H', 5.56, 5.56), ('brs', [], '1H', 5.27, 5.27)] | 11 | 8 | 11 |
10.1002_anie.201309650 | C=C(c1ccc(C#N)cc1)c1ccccc1O | 7 | 7 | [0.16735281 0.09970703 0.33387714 0.16201173] | [0.36894942 0.08896485 0.84946742 0.17724611] | 13C NMR | 400 MHz | CDCl3 | 152.95, 144.44, 144.23, 132.26, 130.53, 129.85, 127.48, 126.57, 120.73, 119.28, 118.68, 115.97, 111.56 | null | [(152.95, None, None), (144.44, None, None), (144.23, None, None), (132.26, None, None), (130.53, None, None), (129.85, None, None), (127.48, None, None), (126.57, None, None), (120.73, None, None), (119.28, None, None), (118.68, None, None), (115.97, None, None), (111.56, None, None)] | 15 | 13 | 13 |
10.1002_anie.201309650 | C=C(c1ccc(C(OC)=O)cc1)c1ccccc1O | 7 | 7 | [0.16514353 0.28828126 0.36011232 0.35234378] | [0.39490845 0.27421876 0.84891508 0.38125001] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 8.5 Hz, 2H), 7.41 (d, J = 8.5 Hz, 2H), 7.28-7.24 (m, 1H), 7.10 (dd, J = 7.5 Hz, 1.6Hz, 1H), 6.96-6.91 (m, 2H), 5.95 (d, J = 0.7 Hz, 1H), 5.52 (d, J = 0.7 Hz, 1H), 5.32 (br s, 1H), 3.90 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.98, 7.98), ('d', ['8.5Hz'], '2H', 7.41, 7.41), ('m', [], '1H', 7.28, 7.24), ('dd', ['7.5Hz', '1.6Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 6.96, 6.91), ('d', ['0.7Hz'], '1H', 5.95, 5.95), ('d', ['0.7Hz'], '1H', 5.52, 5.52), ('brs', [], '1H', 5.32, 5.32), ('s', [], '3H', 3.9, 3.9)] | 14 | 9 | 14 |
10.1002_anie.201309650 | C=C(c1ccc(C(OC)=O)cc1)c1ccccc1O | 7 | 7 | [0.16514353 0.28828126 0.36011232 0.35234378] | [0.39490845 0.27421876 0.84891508 0.38125001] | 13C NMR | 400 MHz | CDCl3 | 166.78, 153.04, 144.67, 144.17, 130.48, 129.83, 129.77, 129.64, 127.07, 126.91, 120.55, 118.46, 115.91, 52.13 | null | [(166.78, None, None), (153.04, None, None), (144.67, None, None), (144.17, None, None), (130.48, None, None), (129.83, None, None), (129.77, None, None), (129.64, None, None), (127.07, None, None), (126.91, None, None), (120.55, None, None), (118.46, None, None), (115.91, None, None), (52.13, None, None)] | 16 | 14 | 14 |
10.1002_anie.201309650 | C=C(c1cc(C)cc(C)c1)c1ccccc1O | 7 | 7 | [0.1668005 0.52812503 0.31924067 0.60312502] | [0.35127521 0.51562504 0.84836274 0.62187503] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.23 (m, 1H), 7.15-7.14 (m, 1H), 6.97-6.90 (m, 5H), 5.79 (s, 1H), 5.36 (s, 1H), 5.15 (s, 1H), 2.28 (s, 6H) | null | [('m', [], '1H', 7.27, 7.23), ('m', [], '1H', 7.15, 7.14), ('m', [], '5H', 6.97, 6.9), ('s', [], '1H', 5.79, 5.79), ('s', [], '1H', 5.36, 5.36), ('s', [], '1H', 5.15, 5.15), ('s', [], '6H', 2.28, 2.28)] | 16 | 9 | 16 |
10.1002_anie.201309650 | C=C(c1cc(C)cc(C)c1)c1ccccc1O | 7 | 7 | [0.1668005 0.52812503 0.31924067 0.60312502] | [0.35127521 0.51562504 0.84836274 0.62187503] | 13C NMR | 400 MHz | CDCl3 | 153.11, 145.50, 139.36, 138.28, 130.38, 130.36, 129.36, 127.82, 124.87, 120.38, 116.52, 115.81, 21.26 | null | [(153.11, None, None), (145.5, None, None), (139.36, None, None), (138.28, None, None), (130.38, None, None), (130.36, None, None), (129.36, None, None), (127.82, None, None), (124.87, None, None), (120.38, None, None), (116.52, None, None), (115.81, None, None), (21.26, None, None)] | 16 | 13 | 13 |
10.1002_anie.201309650 | C=C(c1ccc2ccccc2c1)c1ccccc1O | 7 | 7 | [0.16735281 0.7292969 0.33857185 0.78710945] | [0.37999581 0.71875007 0.84946742 0.80703126] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 8.3 Hz, 2H), 7.76-7.71 (m, 2H), 7.56 (dd, J = 8.6 Hz, 1.8 Hz, 1H), 7.48-7.43 (m, 2H), 7.31-7.27 (m, 1H), 7.19 (dd, J = 7.6 Hz, 1.6 Hz, 1H), 6.99-6.94 (m, 2H), 5.99 (s, 1H), 5.50 (s, 1H), 5.23 (br s, 1H) | null | [('d', ['8.3Hz'], '2H', 7.81, 7.81), ('m', [], '2H', 7.76, 7.71), ('dd', ['8.6Hz', '1.8Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.48, 7.43), ('m', [], '1H', 7.31, 7.27), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 6.99, 6.94), ('s', [], '1H', 5.99, 5.99), ('s', [], '1H', 5.5, 5.5), ('brs', [], '1H', 5... | 14 | 13 | 14 |
10.1002_anie.201309650 | C=C(c1ccco1)c1ccccc1O | 8 | 8 | [0.16652433 0.15527344 0.29355781 0.21308594] | [0.33415331 0.14472657 0.84891508 0.23359376] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 1.2 Hz, 1H), 7.28-7.20 (m, 2H), 6.98-6.91 (m, 2H), 6.37-6.36 (m, 1H), 6.08 (d, J =3.3 Hz, 1H), 6.01 (d, J = 0.8 Hz, 1H), 5.39 (br s, 1H), 5.25 (d, J = 0.8 Hz, 1H) | null | [('d', ['1.2Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.28, 7.2), ('m', [], '2H', 6.98, 6.91), ('m', [], '1H', 6.37, 6.36), ('d', ['3.3Hz'], '1H', 6.08, 6.08), ('d', ['0.8Hz'], '1H', 6.01, 6.01), ('brs', [], '1H', 5.39, 5.39), ('d', ['0.8Hz'], '1H', 5.25, 5.25)] | 10 | 9 | 10 |
10.1002_anie.201309650 | C=C(c1ccco1)c1ccccc1O | 8 | 8 | [0.16652433 0.15527344 0.29355781 0.21308594] | [0.33415331 0.14472657 0.84891508 0.23359376] | 13C NMR | 400 MHz | CDCl3 | 152.96, 152.91, 143.18, 134.02, 130.06, 129.64, 125.04, 120.22, 115.73, 113.68, 111.57, 110.05 | null | [(152.96, None, None), (152.91, None, None), (143.18, None, None), (134.02, None, None), (130.06, None, None), (129.64, None, None), (125.04, None, None), (120.22, None, None), (115.73, None, None), (113.68, None, None), (111.57, None, None), (110.05, None, None)] | 12 | 12 | 12 |
10.1002_anie.201309650 | C/C=C(\c1ccccc1)c1ccccc1O | 8 | 8 | [0.1668005 0.3777344 0.29714789 0.43945316] | [0.33691491 0.3667969 0.85167668 0.47382817] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.22 (m, 6H), 7.03-6.92 (m, 3H), 6.46 (q, J = 7.0 Hz, 1H), 5.05 (s, 1H), 1.71 (d, J = 7.0 Hz, 3H) | null | [('m', [], '6H', 7.28, 7.22), ('m', [], '3H', 7.03, 6.92), ('q', ['7.0Hz'], '1H', 6.46, 6.46), ('s', [], '1H', 5.05, 5.05), ('d', ['7.0Hz'], '3H', 1.71, 1.71)] | 14 | 10 | 14 |
10.1002_anie.201309650 | C/C=C(\c1ccccc1)c1ccccc1O | 8 | 8 | [0.1668005 0.3777344 0.29714789 0.43945316] | [0.33691491 0.3667969 0.85167668 0.47382817] | 13C NMR | 400 MHz | CDCl3 | 152.91, 140.50, 136.66, 130.58, 129.14, 128.47, 127.47, 127.45, 126.43, 125.31, 120.55, 115.28, 15.57 | null | [(152.91, None, None), (140.5, None, None), (136.66, None, None), (130.58, None, None), (129.14, None, None), (128.47, None, None), (127.47, None, None), (127.45, None, None), (126.43, None, None), (125.31, None, None), (120.55, None, None), (115.28, None, None), (15.57, None, None)] | 15 | 13 | 13 |
10.1002_anie.201309650 | CC/C=C(\c1ccccc1)c1ccccc1O | 8 | 8 | [0.16569586 0.57265626 0.29549095 0.63515626] | [0.33415331 0.55156253 0.84781045 0.65937504] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.22 (m, 6H), 7.04-6.92 (m, 3H), 6.38 (t, J = 7.4 Hz, 1H), 5.06 (br s, 1H), 2.05 (quint, J = 7.5 Hz, 2H), 1.03 (t, J = 7.5 Hz, 3H) | null | [('m', [], '6H', 7.27, 7.22), ('m', [], '3H', 7.04, 6.92), ('t', ['7.4Hz'], '1H', 6.38, 6.38), ('brs', [], '1H', 5.06, 5.06), ('p', ['7.5Hz'], '2H', 2.05, 2.05), ('t', ['7.5Hz'], '3H', 1.03, 1.03)] | 16 | 11 | 16 |
10.1002_anie.201309650 | CC/C=C(\c1ccccc1)c1ccccc1O | 8 | 8 | [0.16569586 0.57265626 0.29549095 0.63515626] | [0.33415331 0.55156253 0.84781045 0.65937504] | 13C NMR | 400 MHz | CDCl3 | 152.89, 140.30, 134.94, 130.55, 129.10, 128.48, 127.49, 126.42, 125.56, 120.49, 115.25, 23.29, 13.94 | null | [(152.89, None, None), (140.3, None, None), (134.94, None, None), (130.55, None, None), (129.1, None, None), (128.48, None, None), (127.49, None, None), (126.42, None, None), (125.56, None, None), (120.49, None, None), (115.25, None, None), (23.29, None, None), (13.94, None, None)] | 16 | 14 | 13 |
10.1002_anie.201309650 | Oc1ccccc1C1=CCCc2ccccc21 | 8 | 8 | [0.16210577 0.74531254 0.29217701 0.80781254] | [0.32807778 0.73671876 0.84725811 0.82578131] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.24 (m, 1H), 7.20-7.07 (m, 4H), 6.97-6.93 (m, 2H), 6.84 (d, J = 7.5 Hz, 1H), 6.16 (t, J = 4.5 Hz, 1H), 5.04 (s, 1H), 2.90 (t, J = 8.1 Hz, 2H), 2.50-2.45 (m, 2H) | null | [('m', [], '1H', 7.28, 7.24), ('m', [], '4H', 7.2, 7.07), ('m', [], '2H', 6.97, 6.93), ('d', ['7.5Hz'], '1H', 6.84, 6.84), ('t', ['4.5Hz'], '1H', 6.16, 6.16), ('s', [], '1H', 5.04, 5.04), ('t', ['8.1Hz'], '2H', 2.9, 2.9), ('m', [], '2H', 2.5, 2.45)] | 14 | 12 | 14 |
10.1002_anie.201309650 | Oc1ccccc1C1=CCCc2ccccc21 | 8 | 8 | [0.16210577 0.74531254 0.29217701 0.80781254] | [0.32807778 0.73671876 0.84725811 0.82578131] | 13C NMR | 400 MHz | CDCl3 | 153.14, 136.18, 134.66, 133.59, 130.62, 130.53, 129.10, 127.82, 127.80, 126.78, 126.25, 124.92, 120.48, 115.46, 27.86, 23.37 | null | [(153.14, None, None), (136.18, None, None), (134.66, None, None), (133.59, None, None), (130.62, None, None), (130.53, None, None), (129.1, None, None), (127.82, None, None), (127.8, None, None), (126.78, None, None), (126.25, None, None), (124.92, None, None), (120.48, None, None), (115.46, None, None), (27.86, None,... | 16 | 16 | 16 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1cccc(C)c1O | 9 | 9 | [0.1654197 0.11777344 0.31509827 0.17597657] | [0.35403681 0.10742188 0.84891508 0.19570314] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.31 (m, 5H), 7.12 (d, J = 7.3 Hz, 1H), 6.96 (dd, J = 7.6 Hz, 1.2 Hz, 1H), 6.82 (t, J = 7.5 Hz, 1H), 5.87 (d, J = 1.1 Hz, 1H), 5.41 (d, J = 1.1 Hz, 1H), 5.25 (s, 1H), 2.27 (s, 3H) | null | [('m', [], '5H', 7.38, 7.31), ('d', ['7.3Hz'], '1H', 7.12, 7.12), ('dd', ['7.6Hz', '1.2Hz'], '1H', 6.96, 6.96), ('t', ['7.5Hz'], '1H', 6.82, 6.82), ('d', ['1.1Hz'], '1H', 5.87, 5.87), ('d', ['1.1Hz'], '1H', 5.41, 5.41), ('s', [], '1H', 5.25, 5.25), ('s', [], '3H', 2.27, 2.27)] | 14 | 9 | 14 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1cccc(C)c1O | 9 | 9 | [0.1654197 0.11777344 0.31509827 0.17597657] | [0.35403681 0.10742188 0.84891508 0.19570314] | 13C NMR | 400 MHz | CDCl3 | 151.20, 145.54, 139.52, 130.67, 128.64, 128.55, 127.90, 127.07, 124.69, 119.86, 116.59, 16.14 | null | [(151.2, None, None), (145.54, None, None), (139.52, None, None), (130.67, None, None), (128.64, None, None), (128.55, None, None), (127.9, None, None), (127.07, None, None), (124.69, None, None), (119.86, None, None), (116.59, None, None), (16.14, None, None)] | 15 | 13 | 12 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1ccc(C)cc1O | 9 | 9 | [0.16652433 0.3046875 0.31730756 0.36250001] | [0.35348449 0.29296877 0.84946742 0.38125001] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.30 (m, 5H), 7.01 (d, J = 7.7 Hz, 1H), 6.77-6.73 (m, 2H), 5.82 (d, J = 1.1 Hz, 1H), 5.38 (d, J = 1.1 Hz, 1H), 5.12 (s, 1H), 2.33 (s, 3H) | null | [('m', [], '5H', 7.38, 7.3), ('d', ['7.7Hz'], '1H', 7.01, 7.01), ('m', [], '2H', 6.77, 6.73), ('d', ['1.1Hz'], '1H', 5.82, 5.82), ('d', ['1.1Hz'], '1H', 5.38, 5.38), ('s', [], '1H', 5.12, 5.12), ('s', [], '3H', 2.33, 2.33)] | 14 | 9 | 14 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1ccc(C)cc1O | 9 | 9 | [0.16652433 0.3046875 0.31730756 0.36250001] | [0.35348449 0.29296877 0.84946742 0.38125001] | 13C NMR | 400 MHz | CDCl3 | 152.93, 145.29, 139.70, 130.20, 128.62, 128.51, 127.10, 124.64, 121.29, 116.34, 116.31, 21.21 | null | [(152.93, None, None), (145.29, None, None), (139.7, None, None), (130.2, None, None), (128.62, None, None), (128.51, None, None), (127.1, None, None), (124.64, None, None), (121.29, None, None), (116.34, None, None), (116.31, None, None), (21.21, None, None)] | 15 | 13 | 12 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1cc(C)ccc1O | 9 | 9 | [0.1681813 0.51171879 0.29742406 0.58671878] | [0.33691491 0.49687503 0.85057205 0.6039063 ] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.32 (m, 5H), 7.05 (dd, J = 8.2 Hz, 2.2 Hz, 1H), 6.93 (d, J = 1.7 Hz, 1H), 6.84 (d, J = 8.2 Hz, 1H), 5.84 (d, J = 1.1 Hz, 1H), 5.39 (d, J = 1.1 Hz, 1H), 5.00 (s, 1H), 2.26 (s, 3H) | null | [('m', [], '5H', 7.38, 7.32), ('dd', ['8.2Hz', '2.2Hz'], '1H', 7.05, 7.05), ('d', ['1.7Hz'], '1H', 6.93, 6.93), ('d', ['8.2Hz'], '1H', 6.84, 6.84), ('d', ['1.1Hz'], '1H', 5.84, 5.84), ('d', ['1.1Hz'], '1H', 5.39, 5.39), ('s', [], '1H', 5.0, 5.0), ('s', [], '3H', 2.26, 2.26)] | 14 | 9 | 14 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1cc(C)ccc1O | 9 | 9 | [0.1681813 0.51171879 0.29742406 0.58671878] | [0.33691491 0.49687503 0.85057205 0.6039063 ] | 13C NMR | 400 MHz | CDCl3 | 150.85, 145.42, 139.52, 130.68, 129.98, 129.56, 128.64, 128.51, 127.28, 127.04, 116.50, 115.60, 20.41 | null | [(150.85, None, None), (145.42, None, None), (139.52, None, None), (130.68, None, None), (129.98, None, None), (129.56, None, None), (128.64, None, None), (128.51, None, None), (127.28, None, None), (127.04, None, None), (116.5, None, None), (115.6, None, None), (20.41, None, None)] | 15 | 13 | 13 |
10.1002_anie.201309650 | CC(C)(C)c1ccc(O)c(C(=C)c2ccccc2)c1 | 9 | 9 | [0.17259985 0.71523439 0.30349957 0.79570315] | [0.3410573 0.70000003 0.84946742 0.80781254] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.32 (m, 5H), 7.28 (dd, J = 8.5 Hz, 2.5 Hz, 1H), 7.14 (d, J = 2.5 Hz, 1H), 6.87 (d, J = 8.5 Hz, 1H), 5.86 (d, J = 1.2 Hz, 1H), 5.41 (d, J = 1.2 Hz, 1H), 4.98 (s, 1H), 1.28 (s, 9H) | null | [('m', [], '5H', 7.39, 7.32), ('dd', ['8.5Hz', '2.5Hz'], '1H', 7.28, 7.28), ('d', ['2.5Hz'], '1H', 7.14, 7.14), ('d', ['8.5Hz'], '1H', 6.87, 6.87), ('d', ['1.2Hz'], '1H', 5.86, 5.86), ('d', ['1.2Hz'], '1H', 5.41, 5.41), ('s', [], '1H', 4.98, 4.98), ('s', [], '9H', 1.28, 1.28)] | 20 | 9 | 20 |
10.1002_anie.201309650 | CC(C)(C)c1ccc(O)c(C(=C)c2ccccc2)c1 | 9 | 9 | [0.17259985 0.71523439 0.30349957 0.79570315] | [0.3410573 0.70000003 0.84946742 0.80781254] | 13C NMR | 400 MHz | CDCl3 | 150.74, 145.70, 143.15, 139.44, 128.65, 128.53, 127.20, 127.01, 126.81, 126.34, 116.45, 115.22, 34.06, 31.51 | null | [(150.74, None, None), (145.7, None, None), (143.15, None, None), (139.44, None, None), (128.65, None, None), (128.53, None, None), (127.2, None, None), (127.01, None, None), (126.81, None, None), (126.34, None, None), (116.45, None, None), (115.22, None, None), (34.06, None, None), (31.51, None, None)] | 18 | 14 | 14 |
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