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_c8ob00205c | CCOC(=O)C(C#N)C(C)(CC)CC | 7 | 7 | [0.11778494 0.19707032 0.24820774 0.27597659] | [0.11525736 0.09116211 0.8826287 0.17753907] | 13C NMR | not_known | CDCl3 | 184.19, 161.70, 115.62, 104.01, 61.68, 31.40, 26.51, 14.08, 12.65, 12.38 | null | [(184.19, None, None), (161.7, None, None), (115.62, None, None), (104.01, None, None), (61.68, None, None), (31.4, None, None), (26.51, None, None), (14.08, None, None), (12.65, None, None), (12.38, None, None)] | 11 | 9 | 10 |
10.1039_c8ob00205c | CCOC(=O)C(C#N)C(C)(CC)CC | 7 | 7 | [0.11778494 0.19707032 0.24820774 0.27597659] | [0.11525736 0.09116211 0.8826287 0.17753907] | 1H NMR | not_known | CDCl3 | 4.32-4.20 (m, 2H), 3.45 (s, 1H), 1.64-1.39 (m, 4H), 1.39-1.22 (m, 3H), 1.08 (s, 3H), 0.98-0.82 (m, 6H) | null | [('m', [], '2H', 4.32, 4.2), ('s', [], '1H', 3.45, 3.45), ('m', [], '4H', 1.64, 1.39), ('m', [], '3H', 1.39, 1.22), ('s', [], '3H', 1.08, 1.08), ('m', [], '6H', 0.98, 0.82)] | 19 | 6 | 19 |
10.1039_c8ob00205c | CCOC(=O)C(C#N)C(C)(CC)CC | 7 | 7 | [0.11778494 0.19707032 0.24820774 0.27597659] | [0.11525736 0.09116211 0.8826287 0.17753907] | 13C NMR | not_known | CDCl3 | 165.57, 116.22, 62.32, 46.26, 40.47, 29.60, 28.91, 21.79, 14.06, 7.90, 7.75 | null | [(165.57, None, None), (116.22, None, None), (62.32, None, None), (46.26, None, None), (40.47, None, None), (29.6, None, None), (28.91, None, None), (21.79, None, None), (14.06, None, None), (7.9, None, None), (7.75, None, None)] | 11 | 9 | 11 |
10.1039_c8ob00205c | CCC(C)(CC)CC=O | 8 | 8 | [0.1185432 0.61523441 0.16302851 0.69492194] | [0.1132353 0.61562505 0.8826287 0.83984383] | 1H NMR | not_known | CDCl3 | 9.84 (t, J = 3.3 Hz, 1H), 2.24 (d, J = 3.3 Hz, 2H), 1.38 (q, J = 7.4 Hz, 4H), 1.00 (s, 3H), 0.85 (t, J = 7.4 Hz, 6H) | null | [('t', ['3.3Hz'], '1H', 9.84, 9.84), ('d', ['3.3Hz'], '2H', 2.24, 2.24), ('q', ['7.4Hz'], '4H', 1.38, 1.38), ('s', [], '3H', 1.0, 1.0), ('t', ['7.4Hz'], '6H', 0.85, 0.85)] | 16 | 5 | 16 |
10.1039_c8ob00205c | CCC(C)(CC)CC=O | 8 | 8 | [0.1185432 0.61523441 0.16302851 0.69492194] | [0.1132353 0.61562505 0.8826287 0.83984383] | 13C NMR | not_known | CDCl3 | 204.05, 52.00, 36.33, 31.81, 24.33, 7.91 | null | [(204.05, None, None), (52.0, None, None), (36.33, None, None), (31.81, None, None), (24.33, None, None), (7.91, None, None)] | 8 | 6 | 6 |
10.1039_c8ob00205c | CCC(CC)(CC)CC=O | 10 | 10 | [0.11879597 0.4757813 0.16252298 0.55859379] | [0.11424633 0.47656254 0.8826287 0.66640627] | 1H NMR | not_known | CDCl3 | 9.83 (t, J = 3.3 Hz, 1H), 2.24 (d, J = 3.0 Hz, 2H), 1.45-1.32 (m, 6H), 0.92-0.76 (m, 9H) | null | [('t', ['3.3Hz'], '1H', 9.83, 9.83), ('d', ['3.0Hz'], '2H', 2.24, 2.24), ('m', [], '6H', 1.45, 1.32), ('m', [], '9H', 0.92, 0.76)] | 18 | 4 | 18 |
10.1039_c8ob00205c | CCC(CC)(CC)CC=O | 10 | 10 | [0.11879597 0.4757813 0.16252298 0.55859379] | [0.11424633 0.47656254 0.8826287 0.66640627] | 13C NMR | not_known | CDCl3 | 204.03, 49.23, 40.98, 28.55, 7.52 | null | [(204.03, None, None), (49.23, None, None), (40.98, None, None), (28.55, None, None), (7.52, None, None)] | 9 | 5 | 5 |
10.1039_c8ob00205c | CC1(CC=O)CCCCC1 | 12 | 12 | [0.11904872 0.65000006 0.16252298 0.73750005] | [0.1132353 0.65078127 0.8826287 0.84140631] | 1H NMR | not_known | CDCl3 | 9.86 (t, J = 3.3 Hz, 1H), 2.29 (d, J = 3.0 Hz, 2H), 1.55-1.31 (m, 10H), 1.08 (s, 3H) | null | [('t', ['3.3Hz'], '1H', 9.86, 9.86), ('d', ['3.0Hz'], '2H', 2.29, 2.29), ('m', [], '10H', 1.55, 1.31), ('s', [], '3H', 1.08, 1.08)] | 16 | 6 | 16 |
10.1039_c8ob00205c | CC1(CC=O)CCCCC1 | 12 | 12 | [0.11904872 0.65000006 0.16252298 0.73750005] | [0.1132353 0.65078127 0.8826287 0.84140631] | 13C NMR | not_known | CDCl3 | 203.96, 54.53, 38.18, 33.69, 26.01, 25.77, 21.78 | null | [(203.96, None, None), (54.53, None, None), (38.18, None, None), (33.69, None, None), (26.01, None, None), (25.77, None, None), (21.78, None, None)] | 9 | 7 | 7 |
10.1039_c8ob00205c | C=CC=CN(CC)CC | 15 | 15 | [0.11803769 0.19648438 0.16302851 0.27929689] | [0.11576287 0.09301759 0.88515627 0.17929688] | 1H NMR | not_known | CDCl3 | 6.35-6.17 (m, 2H), 5.03 (dd, J = 10.7, 13.2 Hz, 1H), 4.76-4.64 (m, 1H), 4.50-4.40 (m, 1H), 3.05 (q, J = 7.2 Hz, 4H), 1.19-0.90 (m, 6H) | null | [('m', [], '2H', 6.35, 6.17), ('dd', ['10.7Hz', '13.2Hz'], '1H', 5.03, 5.03), ('m', [], '1H', 4.76, 4.64), ('m', [], '1H', 4.5, 4.4), ('q', ['7.2Hz'], '4H', 3.05, 3.05), ('m', [], '6H', 1.19, 0.9)] | 15 | 6 | 15 |
10.1039_c8ob00205c | CCOC(=O)C1=CC=CCC1 | 16 | 16 | [0.11803769 0.09345704 0.18779872 0.18173829] | [0.11424633 0.09394532 0.8826287 0.38691407] | 1H NMR | not_known | CDCl3 | 6.95 (br. s., 1H), 6.16-5.94 (m, 2H), 4.26-4.09 (m, 2H), 2.50-2.31 (m, 2H), 2.31-2.13 (m, 2H), 1.35-1.18 (m, 3H) | null | [('brs', [], '1H', 6.95, 6.95), ('m', [], '2H', 6.16, 5.94), ('m', [], '2H', 4.26, 4.09), ('m', [], '2H', 2.5, 2.31), ('m', [], '2H', 2.31, 2.13), ('m', [], '3H', 1.35, 1.18)] | 12 | 7 | 12 |
10.1039_c8ob00205c | CCOC(=O)C12CCC(CC1)CC2 | 17 | 17 | [0.11879597 0.71953128 0.18805149 0.80937503] | [0.11475184 0.72031256 0.8826287 0.87500008] | 1H NMR | not_known | CDCl3 | 4.07 (q, J = 7.2 Hz, 2H), 1.78-1.65 (m, 6H), 1.58 (d, J = 7.4 Hz, 7H), 1.22 (t, J = 7.2 Hz, 3H) | null | [('q', ['7.2Hz'], '2H', 4.07, 4.07), ('m', [], '6H', 1.78, 1.65), ('d', ['7.4Hz'], '7H', 1.58, 1.58), ('t', ['7.2Hz'], '3H', 1.22, 1.22)] | 18 | 5 | 18 |
10.1039_c8ob00205c | OCC12CCC(CC1)CC2 | 18 | 18 | [0.11841683 0.16269532 0.1795841 0.23476564] | [0.11525736 0.09204103 0.88111219 0.14121094] | 1H NMR | not_known | CDCl3 | 3.21 (s, 2H), 1.68-1.46 (m, 7H), 1.46-1.08 (m, 7H) | null | [('s', [], '2H', 3.21, 3.21), ('m', [], '7H', 1.68, 1.46), ('m', [], '7H', 1.46, 1.08)] | 16 | 5 | 16 |
10.1039_c8ob00205c | OCC12CCC(CC1)CC2 | 18 | 18 | [0.11841683 0.16269532 0.1795841 0.23476564] | [0.11525736 0.09204103 0.88111219 0.14121094] | 13C NMR | not_known | CDCl3 | 72.04, 32.44, 27.72, 25.71, 24.60 | null | [(72.04, None, None), (32.44, None, None), (27.72, None, None), (25.71, None, None), (24.6, None, None)] | 9 | 5 | 5 |
10.1039_c8ob00205c | O=CC12CCC(CC1)CC2 | 18 | 18 | [0.11727941 0.33750002 0.1647978 0.40000002] | [0.11525736 0.33710938 0.8826287 0.45742189] | 1H NMR | not_known | CDCl3 | 9.40 (s, 1H), 1.79-1.51 (m, 13H) | null | [('s', [], '1H', 9.4, 9.4), ('m', [], '13H', 1.79, 1.51)] | 14 | 4 | 14 |
10.1039_c8ob00205c | C=CC12CCC(CC1)CC2 | 18 | 18 | [0.11803769 0.47656254 0.16403954 0.53750002] | [0.11374082 0.47656254 0.88212326 0.77109381] | 1H NMR | not_known | CDCl3 | 5.72-5.64 (m, 1H), 4.85-4.77 (m, 2H), 1.63-1.51 (m, 7H), 1.51-1.40 (m, 6H) | null | [('m', [], '1H', 5.72, 5.64), ('m', [], '2H', 4.85, 4.77), ('m', [], '7H', 1.63, 1.51), ('m', [], '6H', 1.51, 1.4)] | 16 | 5 | 16 |
10.1021_jacs.2c01197 | O(C)C1(OC)C=CC(OC)(OC)C=C1 | 1 | 1 | [0.59246328 0.55664066 0.66020223 0.61914066] | [0.10818015 0.62656252 0.92306987 0.78906258] | 1H NMR | 300 MHz | CDCl3 | 6.10 (s, 4H), 3.30 (s, 12H) | null | [('s', [], '4H', 6.1, 6.1), ('s', [], '12H', 3.3, 3.3)] | 16 | 2 | 16 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(Cl)n4[B-]3(F)F)C=C2)cc1 | 2 | 2 | [0.66727946 0.11816407 0.79871329 0.24160158] | [0.10742188 0.25078126 0.9220589 0.48515628] | 1H NMR | 300 MHz | CDCl3 | 8.09 (d, J = 9.1 Hz, 2H), 7.72-7.43 (m, 5H), 7.02 (d, J = 9.1 Hz, 2H), 6.91 (s, 2H), 6.88 (d, J = 4.4 Hz, 1H), 6.47 (d, J = 4.4 Hz, 1H), 3.91 (s, 3H) | null | [('d', ['9.1Hz'], '2H', 8.09, 8.09), ('m', [], '5H', 7.72, 7.43), ('d', ['9.1Hz'], '2H', 7.02, 7.02), ('s', [], '2H', 6.91, 6.91), ('d', ['4.4Hz'], '1H', 6.88, 6.88), ('d', ['4.4Hz'], '1H', 6.47, 6.47), ('s', [], '3H', 3.91, 3.91)] | 16 | 10 | 16 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(Cl)n4[B-]3(F)F)C=C2)cc1 | 2 | 2 | [0.66727946 0.11816407 0.79871329 0.24160158] | [0.10742188 0.25078126 0.9220589 0.48515628] | 13C NMR | 75 MHz | CDCl3 | 164.0, 162.5, 148.7, 144.8, 143.8, 135.9, 134.4, 131.3, 131.1, 130.6, 130.5, 128.5, 126.6, 118.9, 114.6, 108.3, 55.7 | null | [(164.0, None, None), (162.5, None, None), (148.7, None, None), (144.8, None, None), (143.8, None, None), (135.9, None, None), (134.4, None, None), (131.3, None, None), (131.1, None, None), (130.6, None, None), (130.5, None, None), (128.5, None, None), (126.6, None, None), (118.9, None, None), (114.6, None, None), (108... | 22 | 18 | 17 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(Cl)n4[B-]3(F)F)C=C2)cc1 | 2 | 2 | [0.66727946 0.11816407 0.79871329 0.24160158] | [0.10742188 0.25078126 0.9220589 0.48515628] | 19F NMR | 282 MHz | CDCl3 | -143.45 (q, J = 27.0 Hz) | null | [(-143.45, 'q', 27.0)] | 2 | 1 | 1 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(Cl)n4[B-]3(F)F)C=C2)cc1 | 2 | 2 | [0.66727946 0.11816407 0.79871329 0.24160158] | [0.10742188 0.25078126 0.9220589 0.48515628] | 11B NMR | 96 MHz | CD3COCD3 | 0.93 (t, J = 26.6 Hz) | null | [(0.93, 't', 26.6)] | 1 | 1 | 1 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5ccccc5)n4[B-]3(F)F)C=C2)cc1 | 3 | 3 | [0.42994027 0.42890626 0.59954046 0.57578127] | [0.10716912 0.60039066 0.9220589 0.7050782 ] | 1H NMR | 300 MHz | CDCl3 | 8.11-7.97 (m, 4H), 7.69-7.45 (m, 8H), 7.08-6.97, m, 3H), 6.88 (d, J = 4.9 Hz, 2H), 6.75 (d, J = 4.4 Hz, 1H), 3.90 (s, 3H) | null | [('m', [], '4H', 8.11, 7.97), ('m', [], '8H', 7.69, 7.45), ('d', ['4.9Hz'], '2H', 6.88, 6.88), ('d', ['4.4Hz'], '1H', 6.75, 6.75), ('s', [], '3H', 3.9, 3.9)] | 21 | 13 | 21 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5ccccc5)n4[B-]3(F)F)C=C2)cc1 | 3 | 3 | [0.42994027 0.42890626 0.59954046 0.57578127] | [0.10716912 0.60039066 0.9220589 0.7050782 ] | 13C NMR | 75 MHz | CDCl3 | 163.4, 148.6, 133.9, 132.3, 132.2, 132.1, 130.6 (2C), 130.2, 130.1, 129.7, 129.6, 128.4 (2C), 128.3 (2C), 126.2 (2C), 114.5 (2C), 55.7 | null | [(163.4, None, None), (148.6, None, None), (133.9, None, None), (132.3, None, None), (132.2, None, None), (132.1, None, None), (130.6, None, None), (130.2, None, None), (130.1, None, None), (129.7, None, None), (129.6, None, None), (128.4, None, None), (128.3, None, None), (126.2, None, None), (114.5, None, None), (55.... | 28 | 22 | 16 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5ccccc5)n4[B-]3(F)F)C=C2)cc1 | 3 | 3 | [0.42994027 0.42890626 0.59954046 0.57578127] | [0.10716912 0.60039066 0.9220589 0.7050782 ] | 11B NMR | 96 MHz | CDCl3 | 1.47 (t, J = 29.1 Hz) | null | [(1.47, 't', 29.1)] | 1 | 1 | 1 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5c6ccccc6cc6ccccc56)n4[B-]3(F)F)C=C2)cc1 | 4 | 4 | [0.41376381 0.47187505 0.61571697 0.6195313 ] | [0.10818015 0.64335941 0.9220589 0.76679692] | 1H NMR | 300 MHz | CDCl3 | 8.62 (s, 1H), 8.07 (d, J = 8.3 Hz, 2H), 7.87-7.69 (m, 6H), 7.67-7.56 (m, 3H), 7.53-7.32 (m, 4H), 7.20 (d, J = 4.2 Hz, 1H), 6.95 (d, J = 4.7 Hz, 1H), 6.88-6.78 (m, 3H), 6.66 (d, J = 4.2 Hz, 1H), 3.79 (s, 3H) | null | [('s', [], '1H', 8.62, 8.62), ('d', ['8.3Hz'], '2H', 8.07, 8.07), ('m', [], '6H', 7.87, 7.69), ('m', [], '3H', 7.67, 7.56), ('m', [], '4H', 7.53, 7.32), ('d', ['4.2Hz'], '1H', 7.2, 7.2), ('d', ['4.7Hz'], '1H', 6.95, 6.95), ('m', [], '3H', 6.88, 6.78), ('d', ['4.2Hz'], '1H', 6.66, 6.66), ('s', [], '3H', 3.79, 3.79)] | 25 | 15 | 25 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5cc6ccccc6c6ccccc56)n4[B-]3(F)F)C=C2)cc1 | 5 | 5 | [0.41401657 0.10859376 0.61521144 0.25625002] | [0.10818015 0.26152345 0.92104783 0.38613283] | 1H NMR | 300 MHz | CDCl3 | 8.77 (t, J = 7.9 Hz, 2H), 8.26 (s, 1H), 8.04 (d, J = 7.6 Hz, 1H), 7.89 (d, J = 8.5 Hz, 3H), 7.80-7.49 (m, 9H), 7.10 (d, J = 4.2 Hz, 1H), 6.93 (d, J = 4.4 Hz, 1H), 6.91-6.83 (m, 3H), 6.72 (d, J = 4.2 Hz, 1H), 3.81 (s, 3H) | null | [('t', ['7.9Hz'], '2H', 8.77, 8.77), ('s', [], '1H', 8.26, 8.26), ('d', ['7.6Hz'], '1H', 8.04, 8.04), ('d', ['8.5Hz'], '3H', 7.89, 7.89), ('m', [], '9H', 7.8, 7.49), ('d', ['4.2Hz'], '1H', 7.1, 7.1), ('d', ['4.4Hz'], '1H', 6.93, 6.93), ('m', [], '3H', 6.91, 6.83), ('d', ['4.2Hz'], '1H', 6.72, 6.72), ('s', [], '3H', 3.8... | 25 | 19 | 25 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5ccccc5OC)n4[B-]3(F)F)C=C2)cc1 | 5 | 5 | [0.4155331 0.44453126 0.61369488 0.5929688 ] | [0.10742188 0.6164063 0.9220589 0.73984381] | 1H NMR | 300 MHz | CD3COCD3 | 7.86-7.72 (m, 3H), 7.66-7.49 (m, 5H), 7.42-7.33 (m, 1H), 7.10-6.88 (m, 5H), 6.83-6.66 (m, 3H), 3.79 (s, 3H), 3.72 (s, 3H) | null | [('m', [], '3H', 7.86, 7.72), ('m', [], '5H', 7.66, 7.49), ('m', [], '1H', 7.42, 7.33), ('m', [], '5H', 7.1, 6.88), ('m', [], '3H', 6.83, 6.66), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.72, 3.72)] | 23 | 15 | 23 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5ccccc5F)n4[B-]3(F)F)C=C2)cc1 | 6 | 6 | [0.42589614 0.12685547 0.60560668 0.27460938] | [0.10716912 0.28007814 0.92104783 0.4214844 ] | 1H NMR | 300 MHz | CDCl3 | 8.14 (td, J = 7.6, 1.8 Hz, 1H), 8.00 (d, J = 9.1 Hz, 2H), 7.71-7.42 (m, 6H), 7.34 (td, J = 7.6, 1.2 Hz, 1H), 7.19 (ddd, J = 9.7, 8.3, 1.2 Hz, 1H), 7.01-6.87 (m, 5H), 6.76 (t, J = 3.8 Hz, 1H), 3.89 (s, 3H) | null | [('td', ['7.6Hz', '1.8Hz'], '1H', 8.14, 8.14), ('d', ['9.1Hz'], '2H', 8.0, 8.0), ('m', [], '6H', 7.71, 7.42), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.34, 7.34), ('ddd', ['9.7Hz', '8.3Hz', '1.2Hz'], '1H', 7.19, 7.19), ('m', [], '5H', 7.01, 6.87), ('t', ['3.8Hz'], '1H', 6.76, 6.76), ('s', [], '3H', 3.89, 3.89)] | 20 | 14 | 20 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5cc(OC)c(OC)c(OC)c5)n4[B-]3(F)F)C=C2)cc1 | 6 | 6 | [0.40946694 0.46328127 0.61976105 0.61015628] | [0.10818015 0.6351563 0.92104783 0.7570313 ] | 1H NMR | 300 MHz | CDCl3 | 8.02 (d, J = 8.2 Hz, 2H), 7.71-7.48 (m, 5H), 7.37 (s, 2H), 7.10-6.94 (m, 3H), 6.89 (q, J = 4.8 Hz, 2H), 6.76 (d, J = 4.4 Hz, 1H), 3.97-3.91 (m, 12H) | null | [('d', ['8.2Hz'], '2H', 8.02, 8.02), ('m', [], '5H', 7.71, 7.48), ('s', [], '2H', 7.37, 7.37), ('m', [], '3H', 7.1, 6.94), ('q', ['4.8Hz'], '2H', 6.89, 6.89), ('d', ['4.4Hz'], '1H', 6.76, 6.76), ('m', [], '12H', 3.97, 3.91)] | 27 | 13 | 27 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5cc6ccccc6s5)n4[B-]3(F)F)C=C2)cc1 | 7 | 7 | [0.42463235 0.11972657 0.60459561 0.26777345] | [0.1079274 0.27226564 0.92104783 0.41445314] | 1H NMR | 300 MHz | CDCl3 | 8.66 (s, 1H), 8.10 (d, J = 9.0 Hz, 2H), 8.05-7.94 (m, J = 9.4 Hz, 1H), 7.88-7.81 (m, J = 9.1 Hz, 1H), 7.65-7.49 (m, 5H), 7.46-7.36 (m, J = 9.2 Hz, 2H), 7.05 (d, J = 9.0 Hz, 2H), 6.97 (s, 2H), 6.91 (dd, J = 16.9, 4.5 Hz, 2H), 3.93 (s, 3H) | null | [('s', [], '1H', 8.66, 8.66), ('d', ['9.0Hz'], '2H', 8.1, 8.1), ('m', ['9.4Hz'], '1H', 8.05, 7.94), ('m', ['9.1Hz'], '1H', 7.88, 7.81), ('m', [], '5H', 7.65, 7.49), ('m', ['9.2Hz'], '2H', 7.46, 7.36), ('d', ['9.0Hz'], '2H', 7.05, 7.05), ('s', [], '2H', 6.97, 6.97), ('dd', ['16.9Hz', '4.5Hz'], '2H', 6.91, 6.91), ('s', [... | 21 | 15 | 21 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1 | 7 | 7 | [0.43272061 0.47890627 0.59751842 0.6273438 ] | [0.10818015 0.63281254 0.9220589 0.72031256] | 1H NMR | 300 MHz | CDCl3 | 8.45 (d, J = 3.9 Hz, 1H), 8.07 (d, J = 8.4 Hz, 2H), 7.57 (q, J = 6.1, 5.6 Hz, 7H), 7.04 (d, J = 8.6 Hz, 2H), 7.00-6.85 (m, 3H), 6.82 (d, J = 4.7 Hz, 1H), 3.92 (s, 3H) | null | [('d', ['3.9Hz'], '1H', 8.45, 8.45), ('d', ['8.4Hz'], '2H', 8.07, 8.07), ('q', ['6.1Hz', '5.6Hz'], '7H', 7.57, 7.57), ('d', ['8.6Hz'], '2H', 7.04, 7.04), ('m', [], '3H', 7.0, 6.85), ('d', ['4.7Hz'], '1H', 6.82, 6.82), ('s', [], '3H', 3.92, 3.92)] | 19 | 13 | 19 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1 | 7 | 7 | [0.43272061 0.47890627 0.59751842 0.6273438 ] | [0.10818015 0.63281254 0.9220589 0.72031256] | 19F NMR | 471 MHz | CDCl3 | -140.22 (q, J = 29.6 Hz, 2F) | null | [(-140.22, 'q', 29.6)] | 2 | 1 | 1 |
10.1021_jacs.2c01197 | O(C)c1ccc(/N=N/C2=[N+]3C(=C(c4ccccc4)c4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1 | 7 | 7 | [0.43272061 0.47890627 0.59751842 0.6273438 ] | [0.10818015 0.63281254 0.9220589 0.72031256] | 11B NMR | 96 MHz | CDCl3 | 1.61 (t, J = 29.5 Hz) | null | [(1.61, 't', 29.5)] | 1 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4ccccc4)n3[B-]2(F)F)C=C1 | 8 | 8 | [0.45243571 0.52968752 0.57780332 0.64218752] | [0.10818015 0.66640627 0.92306987 0.7726563 ] | 1H NMR | 300 MHz | CDCl3 | 7.83 (d, J = 6.97 Hz, 2H), 7.56-7.31 (m, 8H), 6.86 (d, J = 4.8 Hz, 1H), 6.50 (d, J = 3.8 Hz, 1H), 6.41 (d, J = 3.8 Hz, 1H), 6.03 (d, J = 4.8 Hz, 1H), 5.71 (s, 2H) | null | [('d', ['6.97Hz'], '2H', 7.83, 7.83), ('m', [], '8H', 7.56, 7.31), ('d', ['4.8Hz'], '1H', 6.86, 6.86), ('d', ['3.8Hz'], '1H', 6.5, 6.5), ('d', ['3.8Hz'], '1H', 6.41, 6.41), ('d', ['4.8Hz'], '1H', 6.03, 6.03), ('s', [], '2H', 5.71, 5.71)] | 16 | 11 | 16 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4ccccc4)n3[B-]2(F)F)C=C1 | 8 | 8 | [0.45243571 0.52968752 0.57780332 0.64218752] | [0.10818015 0.66640627 0.92306987 0.7726563 ] | 13C NMR | 75 MHz | CDCl3 | 160.7, 148.4, 134.9, 134.6, 134.4, 134.3, 132.6, 130.4, 129.2, 129.1, 129.1, 128.2, 127.9, 127.8, 122.3, 115.6, 112.5 | null | [(160.7, None, None), (148.4, None, None), (134.9, None, None), (134.6, None, None), (134.4, None, None), (134.3, None, None), (132.6, None, None), (130.4, None, None), (129.2, None, None), (129.1, None, None), (129.1, None, None), (128.2, None, None), (127.9, None, None), (127.8, None, None), (122.3, None, None), (115... | 21 | 17 | 17 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4ccccc4)n3[B-]2(F)F)C=C1 | 8 | 8 | [0.45243571 0.52968752 0.57780332 0.64218752] | [0.10818015 0.66640627 0.92306987 0.7726563 ] | 19F NMR | 282 MHz | CDCl3 | -142.15 (q, J = 33.9 Hz, 2F) | null | [(-142.15, 'q', 33.9)] | 2 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4ccccc4)n3[B-]2(F)F)C=C1 | 8 | 8 | [0.45243571 0.52968752 0.57780332 0.64218752] | [0.10818015 0.66640627 0.92306987 0.7726563 ] | 11B NMR | 96 MHz | CDCl3 | 1.41 (t, J = 34.5 Hz) | null | [(1.41, 't', 34.5)] | 1 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cccc5ccccc45)n3[B-]2(F)F)C=C1 | 9 | 9 | [0.43802852 0.15664063 0.59347429 0.26953127] | [0.10742188 0.27539064 0.9220589 0.39921878] | 1H NMR | 300 MHz | CDCl3 | 7.89 (t, J = 7.2 Hz, 3H), 7.79 (d, J = 7.0 Hz, 1H), 7.65-7.36 (m, 8H), 6.83 (d, J = 4.8 Hz, 1H), 6.57 (d, J = 3.7 Hz, 1H), 6.38 (d, J = 3.7 Hz, 1H), 5.88 (d, J = 4.9 Hz, 1H), 5.31 (s, 2H) | null | [('t', ['7.2Hz'], '3H', 7.89, 7.89), ('d', ['7.0Hz'], '1H', 7.79, 7.79), ('m', [], '8H', 7.65, 7.36), ('d', ['4.8Hz'], '1H', 6.83, 6.83), ('d', ['3.7Hz'], '1H', 6.57, 6.57), ('d', ['3.7Hz'], '1H', 6.38, 6.38), ('d', ['4.9Hz'], '1H', 5.88, 5.88), ('s', [], '2H', 5.31, 5.31)] | 18 | 15 | 18 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cccc5ccccc45)n3[B-]2(F)F)C=C1 | 9 | 9 | [0.43802852 0.15664063 0.59347429 0.26953127] | [0.10742188 0.27539064 0.9220589 0.39921878] | 13C NMR | 75 MHz | CDCl3 | 160.9, 144.7, 135.1, 134.6, 133.5, 133.3, 133.2, 133.0, 132.5, 130.4, 129.2, 128.7, 128.3, 128.2, 127.9, 126.9, 125.0, 120.7, 116.8, 112.9 | null | [(160.9, None, None), (144.7, None, None), (135.1, None, None), (134.6, None, None), (133.5, None, None), (133.3, None, None), (133.2, None, None), (133.0, None, None), (132.5, None, None), (130.4, None, None), (129.2, None, None), (128.7, None, None), (128.3, None, None), (128.2, None, None), (127.9, None, None), (126... | 25 | 23 | 20 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cccc5ccccc45)n3[B-]2(F)F)C=C1 | 9 | 9 | [0.43802852 0.15664063 0.59347429 0.26953127] | [0.10742188 0.27539064 0.9220589 0.39921878] | 19F NMR | 282 MHz | CDCl3 | -138.55 | null | [(-138.55, None, None)] | 2 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cccc5ccccc45)n3[B-]2(F)F)C=C1 | 9 | 9 | [0.43802852 0.15664063 0.59347429 0.26953127] | [0.10742188 0.27539064 0.9220589 0.39921878] | 11B NMR | 96 MHz | CDCl3 | 1.14 (t, J = 33.6 Hz) | null | [(1.14, 't', 33.6)] | 1 | 1 | 1 |
10.1021_jacs.2c01197 | Nc1ccc(-c2ccccc2)c2[n+]1[B-](F)(F)n1c(-c3c4ccccc4cc4ccccc34)ccc1-2 | 9 | 9 | [0.43676474 0.50000004 0.59347429 0.62031255] | [0.10767464 0.6632813 0.92256444 0.78671881] | 1H NMR | 300 MHz | CDCl3 | 8.54 (s, 1H), 8.03 (d, J = 8.6 Hz, 2H), 7.82 (d, J = 8.6 Hz, 2H), 7.69-7.34 (m, 9H), 6.89 (d, J = 4.8 Hz, 1H), 6.72 (s, 1H), 6.42 (d, J = 3.7 Hz, 1H), 5.97 (d, J = 4.5 Hz, 1H), 5.36 (s, 2H) | null | [('s', [], '1H', 8.54, 8.54), ('d', ['8.6Hz'], '2H', 8.03, 8.03), ('d', ['8.6Hz'], '2H', 7.82, 7.82), ('m', [], '9H', 7.69, 7.34), ('d', ['4.8Hz'], '1H', 6.89, 6.89), ('s', [], '1H', 6.72, 6.72), ('d', ['3.7Hz'], '1H', 6.42, 6.42), ('d', ['4.5Hz'], '1H', 5.97, 5.97), ('s', [], '2H', 5.36, 5.36)] | 20 | 13 | 20 |
10.1021_jacs.2c01197 | Nc1ccc(-c2ccccc2)c2[n+]1[B-](F)(F)n1c(-c3c4ccccc4cc4ccccc34)ccc1-2 | 9 | 9 | [0.43676474 0.50000004 0.59347429 0.62031255] | [0.10767464 0.6632813 0.92256444 0.78671881] | 13C NMR | 75 MHz | CDCl3 | 160.8, 144.8, 135.1, 134.6, 133.5, 133.3, 133.2, 133.0, 132.5, 130.4, 129.2, 128.7, 128.3, 128.2, 127.9, 126.9, 126.0, 125.8, 125.0, 120.7, 116.9, 112.9 | null | [(160.8, None, None), (144.8, None, None), (135.1, None, None), (134.6, None, None), (133.5, None, None), (133.3, None, None), (133.2, None, None), (133.0, None, None), (132.5, None, None), (130.4, None, None), (129.2, None, None), (128.7, None, None), (128.3, None, None), (128.2, None, None), (127.9, None, None), (126... | 29 | 21 | 22 |
10.1021_jacs.2c01197 | Nc1ccc(-c2ccccc2)c2[n+]1[B-](F)(F)n1c(-c3c4ccccc4cc4ccccc34)ccc1-2 | 9 | 9 | [0.43676474 0.50000004 0.59347429 0.62031255] | [0.10767464 0.6632813 0.92256444 0.78671881] | 19F NMR | 282 MHz | CDCl3 | -138.78--141.55 (m, 1F),-145.30--149.60 (m, 1F) | null | [([-138.78, -141.55], 'm', None), ([-145.3, -149.6], 'm', None)] | 2 | 1 | 2 |
10.1021_jacs.2c01197 | Nc1ccc(-c2ccccc2)c2[n+]1[B-](F)(F)n1c(-c3c4ccccc4cc4ccccc34)ccc1-2 | 9 | 9 | [0.43676474 0.50000004 0.59347429 0.62031255] | [0.10767464 0.6632813 0.92256444 0.78671881] | 11B NMR | 96 MHz | CDCl3 | 1.14 (t, J = 33.9 Hz) | null | [(1.14, 't', 33.9)] | 1 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)n3[B-]2(F)F)C=C1 | 10 | 10 | [0.43676474 0.11992189 0.59347429 0.25703126] | [0.10767464 0.28164064 0.92256444 0.40546876] | 1H NMR | 300 MHz | CDCl3 | 8.73 (t, J = 7.4 Hz, 2H), 8.05 (s, 1H), 7.94 (t, J = 7.8 Hz, 2H), 7.76-7.37 (m, 9H), 6.85 (d, J = 4.8 Hz, 1H), 6.60 (d, J = 3.6 Hz, 1H), 6.41 (d, J = 3.7 Hz, 1H), 5.86 (d, J = 4.9 Hz, 1H), 5.40 (s, 2H) | null | [('t', ['7.4Hz'], '2H', 8.73, 8.73), ('s', [], '1H', 8.05, 8.05), ('t', ['7.8Hz'], '2H', 7.94, 7.94), ('m', [], '9H', 7.76, 7.37), ('d', ['4.8Hz'], '1H', 6.85, 6.85), ('d', ['3.6Hz'], '1H', 6.6, 6.6), ('d', ['3.7Hz'], '1H', 6.41, 6.41), ('d', ['4.9Hz'], '1H', 5.86, 5.86), ('s', [], '2H', 5.4, 5.4)] | 20 | 17 | 20 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)n3[B-]2(F)F)C=C1 | 10 | 10 | [0.43676474 0.11992189 0.59347429 0.25703126] | [0.10767464 0.28164064 0.92256444 0.40546876] | 13C NMR | 75 MHz | CDCl3 | 160.5, 148.6, 147.5, 147.4, 134.7, 134.5, 133.9, 132.3, 130.4, 129.8, 129.3, 129.1, 128.2, 127.8, 125.0, 123.2, 122.7, 122.0, 116.5, 115.62, 114.9, 112.1 | null | [(160.5, None, None), (148.6, None, None), (147.5, None, None), (147.4, None, None), (134.7, None, None), (134.5, None, None), (133.9, None, None), (132.3, None, None), (130.4, None, None), (129.8, None, None), (129.3, None, None), (129.1, None, None), (128.2, None, None), (127.8, None, None), (125.0, None, None), (123... | 29 | 27 | 22 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)n3[B-]2(F)F)C=C1 | 10 | 10 | [0.43676474 0.11992189 0.59347429 0.25703126] | [0.10767464 0.28164064 0.92256444 0.40546876] | 19F NMR | 282 MHz | CDCl3 | -140.03 | null | [(-140.03, None, None)] | 2 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)n3[B-]2(F)F)C=C1 | 10 | 10 | [0.43676474 0.11992189 0.59347429 0.25703126] | [0.10767464 0.28164064 0.92256444 0.40546876] | 11B NMR | 96 MHz | CDCl3 | 1.49 (t, J = 34.5 Hz) | null | [(1.49, 't', 34.5)] | 1 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4ccccc4F)n3[B-]2(F)F)C=C1 | 11 | 11 | [0.45243571 0.13828125 0.57780332 0.24296876] | [0.10742188 0.26640626 0.9220589 0.40781252] | 1H NMR | 300 MHz | CDCl3 | 7.84 (td, J = 7.4, 1.2 Hz, 1H), 7.57-7.42 (m, 5H), 7.42-7.31 (m, 1H), 7.23 (td, J = 7.6, 1.2 Hz, 1H), 7.19-7.10 (m, 1H), 6.88 (d, J = 4.8 Hz, 1H), 6.52 (d, J = 3.8 Hz, 1H), 6.45 (d, J = 2.0 Hz, 1H), 6.05 (d, J = 4.9 Hz, 1H), 5.72 (s, 2H) | null | [('td', ['7.4Hz', '1.2Hz'], '1H', 7.84, 7.84), ('m', [], '5H', 7.57, 7.42), ('m', [], '1H', 7.42, 7.31), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.23, 7.23), ('m', [], '1H', 7.19, 7.1), ('d', ['4.8Hz'], '1H', 6.88, 6.88), ('d', ['3.8Hz'], '1H', 6.52, 6.52), ('d', ['2.0Hz'], '1H', 6.45, 6.45), ('d', ['4.9Hz'], '1H', 6.05, 6.05... | 15 | 12 | 15 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4ccccc4F)n3[B-]2(F)F)C=C1 | 11 | 11 | [0.45243571 0.13828125 0.57780332 0.24296876] | [0.10742188 0.26640626 0.9220589 0.40781252] | 19F NMR | 282 MHz | CDCl3 | -113.27 (s, 1F),-143.41--143.97 (m, 2F) | null | [(-113.27, 's', None), ([-143.41, -143.97], 'm', None)] | 3 | 2 | 2 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cc5ccccc5s4)n3[B-]2(F)F)C=C1 | 12 | 12 | [0.45243571 0.1140625 0.57780332 0.24609377] | [0.10868567 0.27070313 0.92155337 0.39335941] | 1H NMR | 300 MHz | CDCl3 | 8.09 (s, 1H), 7.80 (dd, J = 16.7, 1.5 Hz, 2H), 7.48 (s, 5H), 7.32 (dt, J = 6.2, 5.6 Hz, 2H), 6.86 (d, J = 4.8 Hz, 1H), 6.67 (d, J = 4.0 Hz, 1H), 6.47 (d, J = 4.0 Hz, 1H), 6.07 (d, J = 4.8 Hz, 1H), 5.85 (s, 2H) | null | [('s', [], '1H', 8.09, 8.09), ('dd', ['16.7Hz', '1.5Hz'], '2H', 7.8, 7.8), ('s', [], '5H', 7.48, 7.48), ('dt', ['6.2Hz', '5.6Hz'], '2H', 7.32, 7.32), ('d', ['4.8Hz'], '1H', 6.86, 6.86), ('d', ['4.0Hz'], '1H', 6.67, 6.67), ('d', ['4.0Hz'], '1H', 6.47, 6.47), ('d', ['4.8Hz'], '1H', 6.07, 6.07), ('s', [], '2H', 5.85, 5.85... | 16 | 13 | 16 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cc5ccccc5s4)n3[B-]2(F)F)C=C1 | 12 | 12 | [0.45243571 0.1140625 0.57780332 0.24609377] | [0.10868567 0.27070313 0.92155337 0.39335941] | 13C NMR | 75 MHz | CDCl3 | 160.9, 141.0, 140.3, 139.7, 135.4, 135.1, 134.4, 133.5, 133.2, 130.4, 129.3, 128.2, 117.0 (s), 113.1 | null | [(160.9, None, None), (141.0, None, None), (140.3, None, None), (139.7, None, None), (135.4, None, None), (135.1, None, None), (134.4, None, None), (133.5, None, None), (133.2, None, None), (130.4, None, None), (129.3, None, None), (128.2, None, None), (117.0, None, None), (113.1, None, None)] | 23 | 21 | 14 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cc5ccccc5s4)n3[B-]2(F)F)C=C1 | 12 | 12 | [0.45243571 0.1140625 0.57780332 0.24609377] | [0.10868567 0.27070313 0.92155337 0.39335941] | 19F NMR | 282 MHz | CDCl3 | -144.25 (q, J = 34.1 Hz, 2F) | null | [(-144.25, 'q', 34.1)] | 2 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cc5ccccc5s4)n3[B-]2(F)F)C=C1 | 12 | 12 | [0.45243571 0.1140625 0.57780332 0.24609377] | [0.10868567 0.27070313 0.92155337 0.39335941] | 11B NMR | 96 MHz | CDCl3 | 1.50 (t, J = 34.3 Hz) | null | [(1.5, 't', 34.3)] | 1 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cccs4)n3[B-]2(F)F)C=C1 | 12 | 12 | [0.45445775 0.45859377 0.57477026 0.5695313 ] | [0.10818015 0.59257816 0.9220589 0.71757816] | 1H NMR | 300 MHz | CDCl3 | 7.81 (d, J = 3.7 Hz, 1H), 7.47 (s, 5H), 7.30 (dd, J = 5.1, 1.1 Hz, 1H), 7.11 (dd, J = 5.1, 3.7 Hz, 1H), 6.84 (d, J = 4.9 Hz, 1H), 6.55 (d, J = 4.0 Hz, 1H), 6.45 (d, J = 3.9 Hz, 1H), 6.06 (d, J = 4.8 Hz, 1H), 5.76 (s, 2H) | null | [('d', ['3.7Hz'], '1H', 7.81, 7.81), ('s', [], '5H', 7.47, 7.47), ('dd', ['5.1Hz', '1.1Hz'], '1H', 7.3, 7.3), ('dd', ['5.1Hz', '3.7Hz'], '1H', 7.11, 7.11), ('d', ['4.9Hz'], '1H', 6.84, 6.84), ('d', ['4.0Hz'], '1H', 6.55, 6.55), ('d', ['3.9Hz'], '1H', 6.45, 6.45), ('d', ['4.8Hz'], '1H', 6.06, 6.06), ('s', [], '2H', 5.76... | 14 | 11 | 14 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cccs4)n3[B-]2(F)F)C=C1 | 12 | 12 | [0.45445775 0.45859377 0.57477026 0.5695313 ] | [0.10818015 0.59257816 0.9220589 0.71757816] | 13C NMR | 75 MHz | CDCl3 | 160.6, 140.9, 135.8, 134.8, 134.6, 134.5, 133.7, 132.8, 130.4, 129.2, 128.1, 127.4, 127.3, 127.2, 125.6, 122.4, 116.1, 112.4 | null | [(160.6, None, None), (140.9, None, None), (135.8, None, None), (134.8, None, None), (134.6, None, None), (134.5, None, None), (133.7, None, None), (132.8, None, None), (130.4, None, None), (129.2, None, None), (128.1, None, None), (127.4, None, None), (127.3, None, None), (127.2, None, None), (125.6, None, None), (122... | 19 | 17 | 18 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cccs4)n3[B-]2(F)F)C=C1 | 12 | 12 | [0.45445775 0.45859377 0.57477026 0.5695313 ] | [0.10818015 0.59257816 0.9220589 0.71757816] | 19F NMR | 282 MHz | CDCl3 | -144.23 (q, J = 34.3 Hz, 2F) | null | [(-144.23, 'q', 34.3)] | 2 | 1 | 1 |
10.1021_jacs.2c01197 | NC1=[N+]2C(=C(c3ccccc3)c3ccc(-c4cccs4)n3[B-]2(F)F)C=C1 | 12 | 12 | [0.45445775 0.45859377 0.57477026 0.5695313 ] | [0.10818015 0.59257816 0.9220589 0.71757816] | 11B NMR | 96 MHz | CDCl3 | 1.43 (t, J = 34.7 Hz) | null | [(1.43, 't', 34.7)] | 1 | 1 | 1 |
10.1021_acs.orglett.9b02957 | c1(-c2c(-c3ccccc3)c3cc(C)ccc3n3nc4ccccc4c23)ccccc1 | 2 | 2 | [0.11829045 0.27363282 0.2330423 0.34277348] | [0.11424633 0.08291016 0.91093754 0.16826173] | 1H NMR | 400 MHz | CDCl3 | 8.98 (d, J = 8.6 Hz, 1H), 7.94 (d, J = 8.7 Hz, 1H), 7.64 (dd, J = 8.6, 1.8 Hz, 1H), 7.44 (ddd, J = 8.7, 6.7, 1.1 Hz, 1H), 7.38-7.34 (m, 4H), 7.32-7.27 (m, 5H), 7.23 (dd, J = 7.7, 1.8 Hz, 2H), 6.90 (ddd, J = 8.5, 6.7, 0.9 Hz, 1H), 6.66 (d, J = 8.5 Hz, 1H), 2.46 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 8.98, 8.98), ('d', ['8.7Hz'], '1H', 7.94, 7.94), ('dd', ['8.6Hz', '1.8Hz'], '1H', 7.64, 7.64), ('ddd', ['8.7Hz', '6.7Hz', '1.1Hz'], '1H', 7.44, 7.44), ('m', [], '4H', 7.38, 7.34), ('m', [], '5H', 7.32, 7.27), ('dd', ['7.7Hz', '1.8Hz'], '2H', 7.23, 7.23), ('ddd', ['8.5Hz', '6.7Hz', '0.9Hz'], '1H'... | 20 | 14 | 20 |
10.1021_acs.orglett.9b02957 | c1(-c2c(-c3ccccc3)c3cc(C)ccc3n3nc4ccccc4c23)ccccc1 | 2 | 2 | [0.11829045 0.27363282 0.2330423 0.34277348] | [0.11424633 0.08291016 0.91093754 0.16826173] | 13C NMR | 101 MHz | CDCl3 | 149.7, 136.7, 136.7, 136.2, 133.9, 131.8, 131.3, 130.9, 130.8, 130.4, 128.5, 128.1, 128.0, 127.7, 127.5, 127.4, 125.7, 121.8, 120.4, 117.7, 117.3, 116.5, 21.8 | null | [(149.7, None, None), (136.7, None, None), (136.7, None, None), (136.2, None, None), (133.9, None, None), (131.8, None, None), (131.3, None, None), (130.9, None, None), (130.8, None, None), (130.4, None, None), (128.5, None, None), (128.1, None, None), (128.0, None, None), (127.7, None, None), (127.5, None, None), (127... | 28 | 24 | 23 |
10.1021_acs.orglett.9b02957 | O(c1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)c1c3ccccc3nn21)C(F)(F)F | 2 | 2 | [0.11753218 0.55976567 0.2413833 0.62539068] | [0.11070773 0.48671877 0.91346511 0.77890631] | 1H NMR | 400 MHz | CDCl3 | 9.13 (d, J = 9.2 Hz, 1H), 7.94 (d, J = 8.7 Hz, 1H), 7.67 (ddd, J = 9.2, 2.6, 1.2 Hz, 1H), 7.49-7.44 (m, 2H), 7.37 (dt, J = 4.6, 1.8 Hz, 3H), 7.34-7.27 (m, 5H), 7.23-7.21 (m, 2H), 6.93 (ddd, J = 8.5, 6.7, 1.0 Hz, 1H), 6.68-6.66 (m, 1H) | null | [('d', ['9.2Hz'], '1H', 9.13, 9.13), ('d', ['8.7Hz'], '1H', 7.94, 7.94), ('ddd', ['9.2Hz', '2.6Hz', '1.2Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.49, 7.44), ('dt', ['4.6Hz', '1.8Hz'], '3H', 7.37, 7.37), ('m', [], '5H', 7.34, 7.27), ('m', [], '2H', 7.23, 7.21), ('ddd', ['8.5Hz', '6.7Hz', '1.0Hz'], '1H', 6.93, 6.93), ('... | 17 | 13 | 17 |
10.1021_acs.orglett.9b02957 | c1(-c2c(-c3ccccc3)c3c4cc(OC)c(OC)cc4nn3c3ccccc23)ccccc1 | 3 | 2 | [0.11955423 0.09736329 0.23683366 0.17587891] | [0.11551012 0.81015631 0.91194861 0.86015628] | 1H NMR | 400 MHz | CDCl3 | 8.94 (dd, J = 8.5, 1.2 Hz, 1H), 7.76 (ddd, J = 8.5, 7.1, 1.4 Hz, 1H), 7.57 (dd, J = 8.3, 1.4 Hz, 1H), 7.44 (ddd, J = 8.3, 7.0, 1.3 Hz, 1H), 7.40-7.35 (m, 2H), 7.34-7.28 (m, 5H), 7.27-7.24 (m, 4H), 5.80 (s, 1H), 4.00 (s, 3H), 3.49 (s, 3H) | null | [('dd', ['8.5Hz', '1.2Hz'], '1H', 8.94, 8.94), ('ddd', ['8.5Hz', '7.1Hz', '1.4Hz'], '1H', 7.76, 7.76), ('dd', ['8.3Hz', '1.4Hz'], '1H', 7.57, 7.57), ('ddd', ['8.3Hz', '7.0Hz', '1.3Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.4, 7.35), ('m', [], '5H', 7.34, 7.28), ('m', [], '4H', 7.27, 7.24), ('s', [], '1H', 5.8, 5.8), ('... | 22 | 14 | 22 |
10.1021_acs.orglett.9b02957 | c1(-c2c(-c3ccccc3)c3c4cc(OC)c(OC)cc4nn3c3ccccc23)ccccc1 | 3 | 2 | [0.11955423 0.09736329 0.23683366 0.17587891] | [0.11551012 0.81015631 0.91194861 0.86015628] | 13C NMR | 101 MHz | CDCl3 | 152.3, 146.5, 146.4, 136.7, 136.6, 133.9, 133.1, 131.3, 131.3, 130.6, 130.3, 129.2, 128.5, 128.1, 128.1, 127.9, 127.5, 125.4, 125.1, 116.6, 111.4, 99.5, 95.3, 56.1, 55.5 | null | [(152.3, None, None), (146.5, None, None), (146.4, None, None), (136.7, None, None), (136.6, None, None), (133.9, None, None), (133.1, None, None), (131.3, None, None), (131.3, None, None), (130.6, None, None), (130.3, None, None), (129.2, None, None), (128.5, None, None), (128.1, None, None), (128.1, None, None), (127... | 29 | 25 | 25 |
10.1021_acs.orglett.9b02957 | c1(-c2c(-c3ccccc3)c3c4ccccc4nn3c3ccncc23)ccccc1 | 3 | 3 | [0.12031251 0.63046877 0.20776655 0.6945313 ] | [0.11500461 0.59062503 0.91194861 0.81562505] | 1H NMR | 400 MHz | CDCl3 | 8.97-8.84 (m, 3H), 7.95 (d, J = 8.7 Hz, 1H), 7.49 (ddd, J = 8.8, 6.6, 1.1 Hz, 1H), 7.40-7.38 (m, 3H), 7.36-7.29 (m, 5H), 7.26-7.24 (m, 2H), 6.95 (ddd, J = 8.6, 6.7, 0.9 Hz, 1H), 6.69 (d, J = 8.6 Hz, 1H) | null | [('m', [], '3H', 8.97, 8.84), ('d', ['8.7Hz'], '1H', 7.95, 7.95), ('ddd', ['8.8Hz', '6.6Hz', '1.1Hz'], '1H', 7.49, 7.49), ('m', [], '3H', 7.4, 7.38), ('m', [], '5H', 7.36, 7.29), ('m', [], '2H', 7.26, 7.24), ('ddd', ['8.6Hz', '6.7Hz', '0.9Hz'], '1H', 6.95, 6.95), ('d', ['8.6Hz'], '1H', 6.69, 6.69)] | 17 | 13 | 17 |
10.1021_acs.orglett.9b02957 | c1(-c2c(-c3ccccc3)c3c4ccccc4nn3c3ccncc23)ccccc1 | 3 | 3 | [0.12031251 0.63046877 0.20776655 0.6945313 ] | [0.11500461 0.59062503 0.91194861 0.81562505] | 13C NMR | 101 MHz | CDCl3 | 151.3, 150.6, 147.9, 137.6, 135.7, 134.7, 133.1, 132.6, 132.3, 131.2, 130.2, 128.8, 128.8, 128.5, 128.3, 128.0, 122.0, 121.6, 117.7, 117.0, 110.7 | null | [(151.3, None, None), (150.6, None, None), (147.9, None, None), (137.6, None, None), (135.7, None, None), (134.7, None, None), (133.1, None, None), (132.6, None, None), (132.3, None, None), (131.2, None, None), (130.2, None, None), (128.8, None, None), (128.8, None, None), (128.5, None, None), (128.3, None, None), (128... | 26 | 22 | 21 |
10.1021_acs.orglett.9b02957 | N(CC(c1ccccc1)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 | 19 | 19 | [0.12713695 0.67656253 0.24289983 0.75468753] | [0.10818015 0.62500004 0.91295958 0.85000002] | 13C NMR | 101 MHz | CDCl3 | 139.9, 135.4, 134.4, 134.1, 132.9, 129.3, 128.8, 128.7, 128.7, 128.5, 127.3, 126.8, 126.5, 125.9, 67.0, 52.0, 47.0 | null | [(139.9, None, None), (135.4, None, None), (134.4, None, None), (134.1, None, None), (132.9, None, None), (129.3, None, None), (128.8, None, None), (128.7, None, None), (128.7, None, None), (128.5, None, None), (127.3, None, None), (126.8, None, None), (126.5, None, None), (125.9, None, None), (67.0, None, None), (52.0... | 23 | 19 | 17 |
10.1021_acs.orglett.9b02957 | N(CC(c1ccccc1)N1CCc2ccccc2C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 20 | 20 | [0.12663144 0.20273438 0.24239432 0.27773439] | [0.11424633 0.08276367 0.91093754 0.13281251] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 8.8 Hz, 2H), 7.97 (d, J = 8.8 Hz, 2H), 7.32-7.30 (m, 3H), 7.16-7.05 (m, 5H), 6.89 (d, J = 6.8 Hz, 1H), 3.75 (dd, J = 8.8, 5.6 Hz, 1H), 3.53-3.48 (m, 3H), 3.42 (dd, J = 12.4, 5.6 Hz, 1H), 2.82 (t, J = 5.6 Hz, 2H), 2.77-2.71 (m, 1H), 2.50-2.46 (m, 1H) | null | [('d', ['8.8Hz'], '2H', 8.29, 8.29), ('d', ['8.8Hz'], '2H', 7.97, 7.97), ('m', [], '3H', 7.32, 7.3), ('m', [], '5H', 7.16, 7.05), ('d', ['6.8Hz'], '1H', 6.89, 6.89), ('dd', ['8.8Hz', '5.6Hz'], '1H', 3.75, 3.75), ('m', [], '3H', 3.53, 3.48), ('dd', ['12.4Hz', '5.6Hz'], '1H', 3.42, 3.42), ('t', ['5.6Hz'], '2H', 2.82, 2.8... | 23 | 15 | 22 |
10.1021_acs.orglett.9b02957 | N(CC(c1ccccc1)N1CCc2ccccc2C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 20 | 20 | [0.12663144 0.20273438 0.24239432 0.27773439] | [0.11424633 0.08276367 0.91093754 0.13281251] | 13C NMR | 101 MHz | CDCl3 | 150.2, 146.0, 135.4, 134.2, 134.1, 128.9, 128.8, 128.6, 128.6, 128.4, 126.7, 126.6, 126.0, 124.5, 67.2, 52.1, 47.3, 43.8, 29.5 | null | [(150.2, None, None), (146.0, None, None), (135.4, None, None), (134.2, None, None), (134.1, None, None), (128.9, None, None), (128.8, None, None), (128.6, None, None), (128.6, None, None), (128.4, None, None), (126.7, None, None), (126.6, None, None), (126.0, None, None), (124.5, None, None), (67.2, None, None), (52.1... | 23 | 19 | 19 |
10.1021_acs.orglett.9b02957 | C(NS(=O)(=O)c1ccc(C)cc1)C(c1ccccc1)N(C)c1ccccc1 | 20 | 20 | [0.13370864 0.53359377 0.27651656 0.58828127] | [0.12107077 0.4835938 0.91194861 0.64062504] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 8.4 Hz, 2H), 7.33 (d, J = 8.0 Hz, 2H), 7.28-7.27 (m, 1H), 7.25-7.20 (m, 3H), 7.04-7.01 (m, 2H), 6.82 (t, J = 7.2 Hz, 1H), 6.77 (d, J = 8.0 Hz, 2H), 4.98 (dd, J = 10.4, 5.6 Hz, 1H), 4.73 (dd, J = 9.6, 2.8 Hz, 1H), 3.68-3.61 (m, 1H), 3.49-3.42 (m, 1H), 2.50-2.45 (m, 6H) | null | [('d', ['8.4Hz'], '2H', 7.77, 7.77), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('m', [], '1H', 7.28, 7.27), ('m', [], '3H', 7.25, 7.2), ('m', [], '2H', 7.04, 7.01), ('t', ['7.2Hz'], '1H', 6.82, 6.82), ('d', ['8.0Hz'], '2H', 6.77, 6.77), ('dd', ['10.4Hz', '5.6Hz'], '1H', 4.98, 4.98), ('dd', ['9.6Hz', '2.8Hz'], '1H', 4.73, 4.7... | 24 | 13 | 23 |
10.1021_acs.orglett.9b02957 | N(CC(c1ccccc1)N(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 20 | 20 | [0.11980699 0.73242195 0.26792282 0.78554689] | [0.11449909 0.66953131 0.91295958 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 8.0 Hz, 2H), 7.31-7.27 (m, 5H), 7.24-7.07 (m, 9H), 6.84-6.77 (m, 3H), 5.11 (dd, J = 9.2, 5.6 Hz, 1H), 4.67 (dd, J = 8.8, 4.0 Hz, 1H), 4.24-4.08 (m, 1H), 3.60-3.53 (m, 1H), 3.34-3.27 (m, 1H), 2.41(s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.51, 7.51), ('m', [], '5H', 7.31, 7.27), ('m', [], '9H', 7.24, 7.07), ('m', [], '3H', 6.84, 6.77), ('dd', ['9.2Hz', '5.6Hz'], '1H', 5.11, 5.11), ('dd', ['8.8Hz', '4.0Hz'], '1H', 4.67, 4.67), ('m', [], '1H', 4.24, 4.08), ('m', [], '1H', 3.6, 3.53), ('m', [], '1H', 3.34, 3.27), ('s', [], '3H', 2.... | 28 | 16 | 27 |
10.1021_acs.orglett.9b02957 | N(CC(c1ccccc1)N(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 20 | 20 | [0.11980699 0.73242195 0.26792282 0.78554689] | [0.11449909 0.66953131 0.91295958 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 149.3, 143.6, 139.3, 137.4, 136.8, 129.9, 129.4, 129.0, 129.0, 128.1, 127.7, 127.3, 127.2, 126.9, 119.7, 116.5, 62.9, 50.8, 44.6, 21.7 | null | [(149.3, None, None), (143.6, None, None), (139.3, None, None), (137.4, None, None), (136.8, None, None), (129.9, None, None), (129.4, None, None), (129.0, None, None), (129.0, None, None), (128.1, None, None), (127.7, None, None), (127.3, None, None), (127.2, None, None), (126.9, None, None), (119.7, None, None), (116... | 28 | 20 | 20 |
10.1039_c3ob40157j | C(=O)(OC)c1ccc(Br)[nH]1 | 1 | 1 | [0.46809076 0.09179688 0.69702722 0.13125001] | [0.14802163 0.14882813 0.83952566 0.33007812] | 1H NMR | 300 MHz | CDCl3 | 9.66 (br s, 1H), 6.82 (t, J = 3.2 Hz, 1H), 6.21 (dd, J = 3.0, 3.0 Hz, 1H), 3.87 (s, 3H) | null | [('brs', [], '1H', 9.66, 9.66), ('t', ['3.2Hz'], '1H', 6.82, 6.82), ('dd', ['3.0Hz', '3.0Hz'], '1H', 6.21, 6.21), ('s', [], '3H', 3.87, 3.87)] | 6 | 4 | 6 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3cccc(OC)c3)nn12 | 2 | 2 | [0.40374556 0.28359376 0.59319115 0.35039065] | [0.14912627 0.36250001 0.84946742 0.59921877] | 1H NMR | 500 MHz | CDCl3 | 7.88 (d, J = 9.4 Hz, 1H), 7.66 (t, J = 1.9 Hz, 1H), 7.64 (d, J = 7.8 Hz, 1H), 7.55 (d, J = 4.7 Hz, 1H), 7.41 (t, J = 7.9 Hz, 1H), 7.27 (d, J = 9.5 Hz, 1H), 7.01 (dd, J = 8.2, 2.5 Hz, 1H), 6.54 (d, J = 4.7 Hz, 1H), 3.97 (s, 3H), 3.91 (s, 3H) | null | [('d', ['9.4Hz'], '1H', 7.88, 7.88), ('t', ['1.9Hz'], '1H', 7.66, 7.66), ('d', ['7.8Hz'], '1H', 7.64, 7.64), ('d', ['4.7Hz'], '1H', 7.55, 7.55), ('t', ['7.9Hz'], '1H', 7.41, 7.41), ('d', ['9.5Hz'], '1H', 7.27, 7.27), ('dd', ['8.2Hz', '2.5Hz'], '1H', 7.01, 7.01), ('d', ['4.7Hz'], '1H', 6.54, 6.54), ('s', [], '3H', 3.97,... | 14 | 10 | 14 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3cccc(OC)c3)nn12 | 2 | 2 | [0.40374556 0.28359376 0.59319115 0.35039065] | [0.14912627 0.36250001 0.84946742 0.59921877] | 13C NMR | 126 MHz | CDCl3 | 160.17, 160.09, 150.81, 137.43, 130.28, 129.93, 127.24, 120.79, 119.42, 119.06, 115.70, 112.17, 111.95, 100.79, 55.38, 51.36 | null | [(160.17, None, None), (160.09, None, None), (150.81, None, None), (137.43, None, None), (130.28, None, None), (129.93, None, None), (127.24, None, None), (120.79, None, None), (119.42, None, None), (119.06, None, None), (115.7, None, None), (112.17, None, None), (111.95, None, None), (100.79, None, None), (55.38, None... | 16 | 16 | 16 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccccc3OC)nn12 | 2 | 2 | [0.39822237 0.60703127 0.56502284 0.67578132] | [0.14802163 0.68671879 0.84836274 0.89453132] | 1H NMR | 500 MHz | CDCl3 | 7.89 (d, J = 7.6 Hz, 1H), 7.78 (d, J = 9.3 Hz, 1H), 7.53 (d, J = 4.6 Hz, 1H), 7.43 (t, J = 7.8 Hz, 1H), 7.35 (d, J = 9.3 Hz, 1H), 7.11 (t, J = 7.5 Hz, 1H), 7.00 (d, J = 8.3 Hz, 1H), 6.51 (d, J = 4.7 Hz, 1H), 3.93 (s, 3H), 3.86 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 7.89, 7.89), ('d', ['9.3Hz'], '1H', 7.78, 7.78), ('d', ['4.6Hz'], '1H', 7.53, 7.53), ('t', ['7.8Hz'], '1H', 7.43, 7.43), ('d', ['9.3Hz'], '1H', 7.35, 7.35), ('t', ['7.5Hz'], '1H', 7.11, 7.11), ('d', ['8.3Hz'], '1H', 7.0, 7.0), ('d', ['4.7Hz'], '1H', 6.51, 6.51), ('s', [], '3H', 3.93, 3.93), ('s'... | 14 | 10 | 14 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccccc3OC)nn12 | 2 | 2 | [0.39822237 0.60703127 0.56502284 0.67578132] | [0.14802163 0.68671879 0.84836274 0.89453132] | 13C NMR | 126 MHz | CDCl3 | 160.16, 157.50, 151.11, 131.23, 130.92, 130.31, 125.92, 125.44, 121.38, 120.39, 118.72, 116.57, 111.45, 100.23, 55.67 | null | [(160.16, None, None), (157.5, None, None), (151.11, None, None), (131.23, None, None), (130.92, None, None), (130.31, None, None), (125.92, None, None), (125.44, None, None), (121.38, None, None), (120.39, None, None), (118.72, None, None), (116.57, None, None), (111.45, None, None), (100.23, None, None), (55.67, None... | 16 | 16 | 15 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc(OC)c(OC)c3)nn12 | 4 | 4 | [0.39822237 0.55234377 0.60589451 0.61953126] | [0.1474693 0.63125001 0.85222902 0.89296876] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 9.4 Hz, 1H), 7.78 (d, J = 1.9 Hz, 1H), 7.53 (dd, J = 8.4, 2.0 Hz, 1H), 7.51 (d, J = 4.7 Hz, 1H), 7.24 (d, J = 9.4 Hz, 1H), 6.94 (d, J = 8.4 Hz, 1H), 6.50 (d, J = 4.7 Hz, 1H), 4.02 (s, 3H), 3.95 (s, 3H), 3.93 (s, 3H) | null | [('d', ['9.4Hz'], '1H', 7.82, 7.82), ('d', ['1.9Hz'], '1H', 7.78, 7.78), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.53, 7.53), ('d', ['4.7Hz'], '1H', 7.51, 7.51), ('d', ['9.4Hz'], '1H', 7.24, 7.24), ('d', ['8.4Hz'], '1H', 6.94, 6.94), ('d', ['4.7Hz'], '1H', 6.5, 6.5), ('s', [], '3H', 4.02, 4.02), ('s', [], '3H', 3.95, 3.95), (... | 16 | 10 | 16 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc(OC)c(OC)c3)nn12 | 4 | 4 | [0.39822237 0.55234377 0.60589451 0.61953126] | [0.1474693 0.63125001 0.85222902 0.89296876] | 13C NMR | 101 MHz | CDCl3 | 160.27, 150.68, 150.57, 149.39, 130.13, 128.79, 127.13, 120.57, 119.78, 118.93, 111.65, 110.94, 109.55, 100.81, 55.99, 51.37 | null | [(160.27, None, None), (150.68, None, None), (150.57, None, None), (149.39, None, None), (130.13, None, None), (128.79, None, None), (127.13, None, None), (120.57, None, None), (119.78, None, None), (118.93, None, None), (111.65, None, None), (110.94, None, None), (109.55, None, None), (100.81, None, None), (55.99, Non... | 17 | 17 | 16 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3cccc(F)c3)nn12 | 5 | 5 | [0.39877468 0.38515626 0.58656333 0.45156251] | [0.1474693 0.46328126 0.84946742 0.75546881] | 1H NMR | 500 MHz | CDCl3 | 7.93 (d, J = 9.4 Hz, 1H), 7.88 (d, J = 7.8 Hz, 1H), 7.83 (dt, J = 10.0, 2.1 Hz, 1H), 7.59 (d, J = 4.7 Hz, 1H), 7.49 (td, J = 8.0, 5.9 Hz, 1H), 7.28 (d, J = 4.3 Hz, 1H), 7.18 (td, J = 8.1, 2.3 Hz, 1H), 6.59 (d, J = 4.7 Hz, 1H), 4.00 (s, 3H) | null | [('d', ['9.4Hz'], '1H', 7.93, 7.93), ('d', ['7.8Hz'], '1H', 7.88, 7.88), ('dt', ['10.0Hz', '2.1Hz'], '1H', 7.83, 7.83), ('d', ['4.7Hz'], '1H', 7.59, 7.59), ('td', ['8.0Hz', '5.9Hz'], '1H', 7.49, 7.49), ('d', ['4.3Hz'], '1H', 7.28, 7.28), ('td', ['8.1Hz', '2.3Hz'], '1H', 7.18, 7.18), ('d', ['4.7Hz'], '1H', 6.59, 6.59), ... | 11 | 9 | 11 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccccc3F)nn12 | 5 | 5 | [0.39822237 0.76484379 0.56557518 0.83203132] | [0.1474693 0.84453128 0.84836274 0.91484378] | 1H NMR | 400 MHz | CDCl3 | 8.10 (td, J = 7.8, 1.7 Hz, 1H), 7.86 (d, J = 9.4 Hz, 1H), 7.56 (d, J = 4.7 Hz, 1H), 7.48-7.39 (m, 1H), 7.36-7.25 (m, 2H), 7.21-7.12 (m, 1H), 6.55 (d, J = 4.7 Hz, 1H), 3.94 (s, 3H) | null | [('td', ['7.8Hz', '1.7Hz'], '1H', 8.1, 8.1), ('d', ['9.4Hz'], '1H', 7.86, 7.86), ('d', ['4.7Hz'], '1H', 7.56, 7.56), ('m', [], '1H', 7.48, 7.39), ('m', [], '2H', 7.36, 7.25), ('m', [], '1H', 7.21, 7.12), ('d', ['4.7Hz'], '1H', 6.55, 6.55), ('s', [], '3H', 3.94, 3.94)] | 11 | 9 | 11 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccccc3F)nn12 | 5 | 5 | [0.39822237 0.76484379 0.56557518 0.83203132] | [0.1474693 0.84453128 0.84836274 0.91484378] | 13C NMR | 101 MHz | CDCl3 | 160.85 (d, 1JC-F = 250.4 Hz), 160.08, 148.27, 131.43 (d, 3JC-F = 8.6 Hz), 130.95 (d, 4JC-F = 2.4 Hz), 130.27, 126.69, 124.92 (d, 4JC-F = 3.4 Hz), 124.37 (d, 2JC-F = 11.2 Hz), 120.87, 118.92, 116.31 (d, 2JC-F = 22.5 Hz), 115.12 (d, 3JC-F = 9.2 Hz), 100.72, 51.39 | null | [(160.85, 'd', 250.4), (160.08, None, None), (148.27, None, None), (131.43, 'd', 8.6), (130.95, 'd', 2.4), (130.27, None, None), (126.69, None, None), (124.92, 'd', 3.4), (124.37, 'd', 11.2), (120.87, None, None), (118.92, None, None), (116.31, 'd', 22.5), (115.12, 'd', 9.2), (100.72, None, None), (51.39, None, None)] | 15 | 15 | 15 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc(F)cc3)nn12 | 6 | 6 | [0.39877468 0.31132815 0.59098189 0.37851565] | [0.14802163 0.38984376 0.84836274 0.62656256] | 1H NMR | 500 MHz | CDCl3 | 8.13-8.04 (m, 2H), 7.90 (d, J = 9.4 Hz, 1H), 7.56 (d, J = 4.7 Hz, 1H), 7.25 (d, J = 9.4 Hz, 1H), 7.20 (ddd, J = 8.7, 6.9, 2.1 Hz, 2H), 6.56 (d, J = 4.7 Hz, 1H), 3.99 (s, 3H) | null | [('m', [], '2H', 8.13, 8.04), ('d', ['9.4Hz'], '1H', 7.9, 7.9), ('d', ['4.7Hz'], '1H', 7.56, 7.56), ('d', ['9.4Hz'], '1H', 7.25, 7.25), ('ddd', ['8.7Hz', '6.9Hz', '2.1Hz'], '2H', 7.2, 7.2), ('d', ['4.7Hz'], '1H', 6.56, 6.56), ('s', [], '3H', 3.99, 3.99)] | 11 | 7 | 11 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc(Cl)cc3)nn12 | 6 | 6 | [0.39822237 0.63515626 0.59484812 0.70234379] | [0.1474693 0.71484382 0.84836274 0.89453132] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 8.5 Hz, 2H), 7.87 (d, J = 9.4 Hz, 1H), 7.54 (d, J = 4.7 Hz, 1H), 7.45 (d, J = 8.5 Hz, 2H), 7.22 (d, J = 9.4 Hz, 1H), 6.54 (d, J = 4.7 Hz, 1H), 3.95 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 8.01, 8.01), ('d', ['9.4Hz'], '1H', 7.87, 7.87), ('d', ['4.7Hz'], '1H', 7.54, 7.54), ('d', ['8.5Hz'], '2H', 7.45, 7.45), ('d', ['9.4Hz'], '1H', 7.22, 7.22), ('d', ['4.7Hz'], '1H', 6.54, 6.54), ('s', [], '3H', 3.95, 3.95)] | 11 | 7 | 11 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3cccc(C(F)(F)F)c3)nn12 | 7 | 7 | [0.39877468 0.14433595 0.60423754 0.21113282] | [0.1474693 0.22265627 0.84891508 0.48671876] | 1H NMR | 300 MHz | CDCl3 | 8.33 (d, J = 7.8 Hz, 1H), 8.27 (s, 1H), 7.92 (d, J = 9.4 Hz, 1H), 7.71 (d, J = 7.7 Hz, 1H), 7.62 (t, J = 7.9 Hz, 1H), 7.58 (d, J = 4.7 Hz, 1H), 7.28 (d, J = 9.4 Hz, 1H), 6.57 (d, J = 4.7 Hz, 1H), 3.97 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 8.33, 8.33), ('s', [], '1H', 8.27, 8.27), ('d', ['9.4Hz'], '1H', 7.92, 7.92), ('d', ['7.7Hz'], '1H', 7.71, 7.71), ('t', ['7.9Hz'], '1H', 7.62, 7.62), ('d', ['4.7Hz'], '1H', 7.58, 7.58), ('d', ['9.4Hz'], '1H', 7.28, 7.28), ('d', ['4.7Hz'], '1H', 6.57, 6.57), ('s', [], '3H', 3.97, 3.97)] | 11 | 9 | 11 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc(Cl)c(Cl)c3)nn12 | 7 | 7 | [0.39877468 0.49609379 0.59540041 0.56250004] | [0.1474693 0.57500003 0.84781045 0.81250007] | 1H NMR | 500 MHz | CDCl3 | 8.16 (d, J = 2.1 Hz, 1H), 7.97 (dd, J = 8.4, 2.2 Hz, 1H), 7.93 (d, J = 9.4 Hz, 1H), 7.63-7.50 (m, 2H), 7.23 (d, J = 9.4 Hz, 1H), 6.59 (d, J = 4.7 Hz, 1H), 3.99 (s, 3H) | null | [('d', ['2.1Hz'], '1H', 8.16, 8.16), ('dd', ['8.4Hz', '2.2Hz'], '1H', 7.97, 7.97), ('d', ['9.4Hz'], '1H', 7.93, 7.93), ('m', [], '2H', 7.63, 7.5), ('d', ['9.4Hz'], '1H', 7.23, 7.23), ('d', ['4.7Hz'], '1H', 6.59, 6.59), ('s', [], '3H', 3.99, 3.99)] | 10 | 8 | 10 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc(Cl)c(Cl)c3)nn12 | 7 | 7 | [0.39877468 0.49609379 0.59540041 0.56250004] | [0.1474693 0.57500003 0.84781045 0.81250007] | 13C NMR | 126 MHz | CDCl3 | 160.03, 148.69, 135.93, 134.08, 133.23, 130.94, 130.19, 128.65, 127.68, 126.09, 121.18, 119.17, 111.08, 101.23, 51.49 | null | [(160.03, None, None), (148.69, None, None), (135.93, None, None), (134.08, None, None), (133.23, None, None), (130.94, None, None), (130.19, None, None), (128.65, None, None), (127.68, None, None), (126.09, None, None), (121.18, None, None), (119.17, None, None), (111.08, None, None), (101.23, None, None), (51.49, Non... | 15 | 15 | 15 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccco3)nn12 | 7 | 7 | [0.41755355 0.82187506 0.57883082 0.88750003] | [0.14857395 0.89843757 0.84891508 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.83 (d, J = 9.4 Hz, 1H), 7.59 (dd, J = 1.7, 0.7 Hz, 1H), 7.51 (d, J = 4.7 Hz, 1H), 7.23 (d, J = 9.4 Hz, 1H), 7.15 (dd, J = 3.4, 0.7 Hz, 1H), 6.55 (dd, J = 3.4, 1.8 Hz, 1H), 6.51 (d, J = 4.7 Hz, 1H), 3.95 (s, 3H) | null | [('d', ['9.4Hz'], '1H', 7.83, 7.83), ('dd', ['1.7Hz', '0.7Hz'], '1H', 7.59, 7.59), ('d', ['4.7Hz'], '1H', 7.51, 7.51), ('d', ['9.4Hz'], '1H', 7.23, 7.23), ('dd', ['3.4Hz', '0.7Hz'], '1H', 7.15, 7.15), ('dd', ['3.4Hz', '1.8Hz'], '1H', 6.55, 6.55), ('d', ['4.7Hz'], '1H', 6.51, 6.51), ('s', [], '3H', 3.95, 3.95)] | 10 | 8 | 10 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccco3)nn12 | 7 | 7 | [0.41755355 0.82187506 0.57883082 0.88750003] | [0.14857395 0.89843757 0.84891508 0.91406257] | 13C NMR | 126 MHz | CDCl3 | 159.59, 149.72, 143.78, 143.47, 129.74, 126.80, 120.17, 118.60, 111.75, 110.14, 109.71, 100.76, 50.99 | null | [(159.59, None, None), (149.72, None, None), (143.78, None, None), (143.47, None, None), (129.74, None, None), (126.8, None, None), (120.17, None, None), (118.6, None, None), (111.75, None, None), (110.14, None, None), (109.71, None, None), (100.76, None, None), (50.99, None, None)] | 13 | 13 | 13 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccsc3)nn12 | 8 | 8 | [0.41479195 0.31093751 0.58104013 0.37851565] | [0.14691699 0.3902344 0.84836274 0.59882817] | 1H NMR | 500 MHz | CDCl3 | 7.94-7.85 (m, 1H), 7.85-7.71 (m, 2H), 7.50 (d, J = 4.7 Hz, 1H), 7.44-7.33 (m, 1H), 7.15 (d, J = 9.3 Hz, 1H), 6.49 (d, J = 4.7 Hz, 1H), 3.95 (s, 3H) | null | [('m', [], '1H', 7.94, 7.85), ('m', [], '2H', 7.85, 7.71), ('d', ['4.7Hz'], '1H', 7.5, 7.5), ('m', [], '1H', 7.44, 7.33), ('d', ['9.3Hz'], '1H', 7.15, 7.15), ('d', ['4.7Hz'], '1H', 6.49, 6.49), ('s', [], '3H', 3.95, 3.95)] | 10 | 8 | 10 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccsc3)nn12 | 8 | 8 | [0.41479195 0.31093751 0.58104013 0.37851565] | [0.14691699 0.3902344 0.84836274 0.59882817] | 13C NMR | 126 MHz | CDCl3 | 160.15, 147.39, 138.58, 130.16, 127.24, 126.67, 126.25, 124.47, 120.57, 118.94, 112.06, 101.00, 51.36 | null | [(160.15, None, None), (147.39, None, None), (138.58, None, None), (130.16, None, None), (127.24, None, None), (126.67, None, None), (126.25, None, None), (124.47, None, None), (120.57, None, None), (118.94, None, None), (112.06, None, None), (101.0, None, None), (51.36, None, None)] | 13 | 13 | 13 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3cccnc3)nn12 | 8 | 8 | [0.41534426 0.60781255 0.58214476 0.67421876] | [0.1474693 0.68671879 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 9.21 (s, 1H), 8.69 (s, 1H), 8.45 (dt, J = 8.0, 1.8 Hz, 1H), 7.93 (d, J = 9.4 Hz, 1H), 7.56 (d, J = 4.7 Hz, 1H), 7.43 (dd, J = 8.0, 4.8 Hz, 1H), 7.27 (d, J = 9.4 Hz, 1H), 6.57 (d, J = 4.7 Hz, 1H), 3.95 (s, 3H) | null | [('s', [], '1H', 9.21, 9.21), ('s', [], '1H', 8.69, 8.69), ('dt', ['8.0Hz', '1.8Hz'], '1H', 8.45, 8.45), ('d', ['9.4Hz'], '1H', 7.93, 7.93), ('d', ['4.7Hz'], '1H', 7.56, 7.56), ('dd', ['8.0Hz', '4.8Hz'], '1H', 7.43, 7.43), ('d', ['9.4Hz'], '1H', 7.27, 7.27), ('d', ['4.7Hz'], '1H', 6.57, 6.57), ('s', [], '3H', 3.95, 3.9... | 11 | 9 | 11 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3cccnc3)nn12 | 8 | 8 | [0.41534426 0.60781255 0.58214476 0.67421876] | [0.1474693 0.68671879 0.84836274 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 160.07, 150.77, 148.59, 148.02, 134.50, 131.89, 130.23, 127.80, 123.88, 121.10, 119.24, 111.15, 101.26, 51.48 | null | [(160.07, None, None), (150.77, None, None), (148.59, None, None), (148.02, None, None), (134.5, None, None), (131.89, None, None), (130.23, None, None), (127.8, None, None), (123.88, None, None), (121.1, None, None), (119.24, None, None), (111.15, None, None), (101.26, None, None), (51.48, None, None)] | 14 | 14 | 14 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc4ccccc4c3)nn12 | 9 | 9 | [0.40319325 0.11992189 0.59319115 0.19882813] | [0.14857395 0.21406251 0.85001971 0.45078127] | 1H NMR | 500 MHz | CDCl3 | 8.46 (s, 1H), 8.36 (d, J = 8.6 Hz, 1H), 8.01-7.95 (m, 2H), 7.94-7.88 (m, 2H), 7.58 (d, J = 4.7 Hz, 1H), 7.57-7.51 (m, 2H), 7.45 (d, J = 9.4 Hz, 1H), 6.56 (d, J = 4.6 Hz, 1H), 4.01 (s, 3H) | null | [('s', [], '1H', 8.46, 8.46), ('d', ['8.6Hz'], '1H', 8.36, 8.36), ('m', [], '2H', 8.01, 7.95), ('m', [], '2H', 7.94, 7.88), ('d', ['4.7Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.57, 7.51), ('d', ['9.4Hz'], '1H', 7.45, 7.45), ('d', ['4.6Hz'], '1H', 6.56, 6.56), ('s', [], '3H', 4.01, 4.01)] | 14 | 12 | 14 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc4ccccc4c3)nn12 | 9 | 9 | [0.40319325 0.11992189 0.59319115 0.19882813] | [0.14857395 0.21406251 0.85001971 0.45078127] | 13C NMR | 126 MHz | CDCl3 | 160.14, 150.73, 133.96, 133.28, 133.19, 130.24, 128.78, 128.65, 127.70, 127.21, 126.90, 126.51, 126.41, 124.17, 120.72, 118.96, 111.89, 100.82, 51.35 | null | [(160.14, None, None), (150.73, None, None), (133.96, None, None), (133.28, None, None), (133.19, None, None), (130.24, None, None), (128.78, None, None), (128.65, None, None), (127.7, None, None), (127.21, None, None), (126.9, None, None), (126.51, None, None), (126.41, None, None), (124.17, None, None), (120.72, None... | 19 | 19 | 19 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc(-c4ccccc4)cc3)nn12 | 9 | 9 | [0.38110047 0.46328126 0.6141793 0.54140626] | [0.1474693 0.55625002 0.85278131 0.81875001] | 1H NMR | 300 MHz | CDCl3 | 8.17 (d, J = 8.3 Hz, 2H), 7.89 (d, J = 9.4 Hz, 1H), 7.73 (d, J = 8.2 Hz, 2H), 7.70-7.62 (m, 2H), 7.56 (d, J = 4.7 Hz, 1H), 7.53-7.44 (m, 2H), 7.43-7.36 (m, 1H), 7.33 (d, J = 9.4 Hz, 1H), 6.55 (d, J = 4.7 Hz, 1H), 3.98 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 8.17, 8.17), ('d', ['9.4Hz'], '1H', 7.89, 7.89), ('d', ['8.2Hz'], '2H', 7.73, 7.73), ('m', [], '2H', 7.7, 7.62), ('d', ['4.7Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.53, 7.44), ('m', [], '1H', 7.43, 7.36), ('d', ['9.4Hz'], '1H', 7.33, 7.33), ('d', ['4.7Hz'], '1H', 6.55, 6.55), ('s', [], '3H', 3... | 16 | 10 | 16 |
10.1039_c3ob40157j | COC(=O)c1ccc2ccc(-c3ccc(-c4ccccc4)cc3)nn12 | 9 | 9 | [0.38110047 0.46328126 0.6141793 0.54140626] | [0.1474693 0.55625002 0.85278131 0.81875001] | 13C NMR | 101 MHz | CDCl3 | 160.19, 150.63, 142.56, 140.35, 134.87, 130.32, 128.90, 127.74, 127.64, 127.36, 127.32, 127.14, 120.76, 119.00, 111.81, 100.87, 51.42 | null | [(160.19, None, None), (150.63, None, None), (142.56, None, None), (140.35, None, None), (134.87, None, None), (130.32, None, None), (128.9, None, None), (127.74, None, None), (127.64, None, None), (127.36, None, None), (127.32, None, None), (127.14, None, None), (120.76, None, None), (119.0, None, None), (111.81, None... | 21 | 17 | 17 |
10.1021_ol202090a | CCCC[C@H](C=O)C1c2ccccc2Oc2ccccc21 | 1 | 1 | [0.15078323 0.41171877 0.30018566 0.48203127] | [0.14802163 0.48828129 0.85278131 0.78046879] | 1H NMR | 400 MHz | CDCl3 | 9.63 (d, J = 2.4 Hz, 1H), 7.26-7.20 (m, 3H), 7.12-7.04 (m, 5H), 4.46 (d, J = 4.4 Hz, 1H), 2.54-2.49 (m, 1H), 1.57-1.47 (m, 1H), 1.42-1.04 (m, 5H), 0.78 (t, J = 7.0 Hz, 3H) | null | [('d', ['2.4Hz'], '1H', 9.63, 9.63), ('m', [], '3H', 7.26, 7.2), ('m', [], '5H', 7.12, 7.04), ('d', ['4.4Hz'], '1H', 4.46, 4.46), ('m', [], '1H', 2.54, 2.49), ('m', [], '1H', 1.57, 1.47), ('m', [], '5H', 1.42, 1.04), ('t', ['7.0Hz'], '3H', 0.78, 0.78)] | 20 | 11 | 20 |
10.1021_ol202090a | CCCC[C@H](C=O)C1c2ccccc2Oc2ccccc21 | 1 | 1 | [0.15078323 0.41171877 0.30018566 0.48203127] | [0.14802163 0.48828129 0.85278131 0.78046879] | 13C NMR | 100 MHz | CDCl3 | 204.6, 152.9, 152.9, 128.9, 128.7, 128.3, 128.2, 123.5, 123.3, 123.1, 122.1, 116.7, 116.6, 60.6, 40.0, 29.5, 25.0, 22.5, 13.7 | null | [(204.6, None, None), (152.9, None, None), (152.9, None, None), (128.9, None, None), (128.7, None, None), (128.3, None, None), (128.2, None, None), (123.5, None, None), (123.3, None, None), (123.1, None, None), (122.1, None, None), (116.7, None, None), (116.6, None, None), (60.6, None, None), (40.0, None, None), (29.5,... | 19 | 13 | 19 |
10.1021_ol202090a | C(=O)[C@H](C)C1c2ccccc2Oc2ccccc21 | 1 | 1 | [0.14967859 0.82031257 0.27864519 0.89062507] | [0.22534636 0.89531253 0.75391614 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 9.75 (d, J = 1.2 Hz, 1H), 7.27-7.22 (m, 3H), 7.12-7.02 (m, 5H), 4.62 (d, J = 4.4 Hz, 1H), 2.70-2.64 (m, 1H), 0.91 (d, J = 6.8 Hz, 3H) | null | [('d', ['1.2Hz'], '1H', 9.75, 9.75), ('m', [], '3H', 7.27, 7.22), ('m', [], '5H', 7.12, 7.02), ('d', ['4.4Hz'], '1H', 4.62, 4.62), ('m', [], '1H', 2.7, 2.64), ('d', ['6.8Hz'], '3H', 0.91, 0.91)] | 14 | 8 | 14 |
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