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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccc(Cl)cc3C23C=CC(=O)C=C3)ccccc1 | 5 | 5 | [0.15078323 0.55859379 0.3004618 0.65078126] | [0.14802163 0.66796882 0.84891508 0.87500007] | 13C NMR | 151 MHz | CDCl3 | 204.9, 184.5, 182.1, 153.5, 148.2, 140.0, 139.9, 135.7, 134.5, 130.5, 129.5, 128.8, 128.4, 128.18, 128.10, 127.5, 50.4, 42.7, 30.2 | null | [(204.9, None, None), (184.5, None, None), (182.1, None, None), (153.5, None, None), (148.2, None, None), (140.0, None, None), (139.9, None, None), (135.7, None, None), (134.5, None, None), (130.5, None, None), (129.5, None, None), (128.8, None, None), (128.4, None, None), (128.18, None, None), (128.1, None, None), (12... | 24 | 20 | 19 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3cc(F)ccc3C23C=CC(=O)C=C3)ccccc1 | 6 | 6 | [0.1502309 0.1708008 0.29052007 0.26132815] | [0.14802163 0.27890627 0.84836274 0.48828129] | 1H NMR | 600 MHz | CDCl3 | 7.90 (d, J = 8.4 Hz, 1H), 7.34-7.26 (m, 5H), 7.01 (d, J = 7.6 Hz, 2H), 6.76 (d, J = 9.1 Hz, 2H), 6.31 (d, J = 9.1 Hz, 2H), 3.37 (s, 2H), 2.12 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 7.9, 7.9), ('m', [], '5H', 7.34, 7.26), ('d', ['7.6Hz'], '2H', 7.01, 7.01), ('d', ['9.1Hz'], '2H', 6.76, 6.76), ('d', ['9.1Hz'], '2H', 6.31, 6.31), ('s', [], '2H', 3.37, 3.37), ('s', [], '3H', 2.12, 2.12)] | 17 | 10 | 17 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3cc(F)ccc3C23C=CC(=O)C=C3)ccccc1 | 6 | 6 | [0.1502309 0.1708008 0.29052007 0.26132815] | [0.14802163 0.27890627 0.84836274 0.48828129] | 13C NMR | 151 MHz | CDCl3 | 204.7, 184.6, 182.1, 162.7 (d, J = 250.6 Hz), 154.1, 148.6, 135.7, 134.3, 134.0, 134.0 (d, J = 2.9 Hz), 132.1 (d, J = 6.8 Hz), 130.7 (d, J = 7.7 Hz), 130.2, 128.8, 128.0, 127.5, 121.0 (d, J = 22.8 Hz), 113.7 (d, J = 22.7 Hz), 50.4, 42.7, 30.1 | null | [(204.7, None, None), (184.6, None, None), (182.1, None, None), (162.7, 'd', 250.6), (154.1, None, None), (148.6, None, None), (135.7, None, None), (134.3, None, None), (134.0, None, None), (134.0, 'd', 2.9), (132.1, 'd', 6.8), (130.7, 'd', 7.7), (130.2, None, None), (128.8, None, None), (128.0, None, None), (127.5, No... | 24 | 20 | 21 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3cc(OC)ccc3C23C=CC(=O)C=C3)ccccc1 | 6 | 6 | [0.15078323 0.61484381 0.30819428 0.70625004] | [0.14691699 0.72421881 0.84946742 0.90546879] | 1H NMR | 600 MHz | CDCl3 | 7.62 (d, J = 2.6 Hz, 1H), 7.24-7.19 (m, 3H), 7.11-7.05 (m, 2H), 6.98-6.92 (m, 2H), 6.68 (d, J = 9.5 Hz, 2H), 6.21 (d, J = 9.5 Hz, 2H), 3.81 (s, 3H), 3.29 (s, 2H), 2.05 (s, 3H) | null | [('d', ['2.6Hz'], '1H', 7.62, 7.62), ('m', [], '3H', 7.24, 7.19), ('m', [], '2H', 7.11, 7.05), ('m', [], '2H', 6.98, 6.92), ('d', ['9.5Hz'], '2H', 6.68, 6.68), ('d', ['9.5Hz'], '2H', 6.21, 6.21), ('s', [], '3H', 3.81, 3.81), ('s', [], '2H', 3.29, 3.29), ('s', [], '3H', 2.05, 2.05)] | 20 | 11 | 20 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3cc(OC)ccc3C23C=CC(=O)C=C3)ccccc1 | 6 | 6 | [0.15078323 0.61484381 0.30819428 0.70625004] | [0.14691699 0.72421881 0.84946742 0.90546879] | 13C NMR | 151 MHz | CDCl3 | 205.1, 185.0, 183.1, 159.9, 153.8, 149.2, 136.0, 134.4, 131.2, 130.2, 129.9, 129.7, 128.6, 128.0, 127.6, 121.9, 109.3, 55.7, 50.3, 42.8, 30.2 | null | [(205.1, None, None), (185.0, None, None), (183.1, None, None), (159.9, None, None), (153.8, None, None), (149.2, None, None), (136.0, None, None), (134.4, None, None), (131.2, None, None), (130.2, None, None), (129.9, None, None), (129.7, None, None), (128.6, None, None), (128.0, None, None), (127.6, None, None), (121... | 25 | 21 | 21 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccc(C)cc3C23C=CC(=O)C=C3)ccccc1 | 7 | 7 | [0.15050707 0.17734375 0.29466246 0.2730469 ] | [0.1474693 0.2886719 0.85057205 0.46914064] | 1H NMR | 600 MHz | CDCl3 | 8.06 (d, J = 8.0 Hz, 1H), 7.25-7.16 (m, 4H), 6.97-6.91 (m, 3H), 6.75-6.68 (m, 2H), 6.25-6.20 (m, 2H), 3.28 (s, 2H), 2.30 (s, 3H), 2.04 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.06, 8.06), ('m', [], '4H', 7.25, 7.16), ('m', [], '3H', 6.97, 6.91), ('m', [], '2H', 6.75, 6.68), ('m', [], '2H', 6.25, 6.2), ('s', [], '2H', 3.28, 3.28), ('s', [], '3H', 2.3, 2.3), ('s', [], '3H', 2.04, 2.04)] | 20 | 11 | 20 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccc(C)cc3C23C=CC(=O)C=C3)ccccc1 | 7 | 7 | [0.15050707 0.17734375 0.29466246 0.2730469 ] | [0.1474693 0.2886719 0.85057205 0.46914064] | 13C NMR | 151 MHz | CDCl3 | 205.1, 185.1, 182.9, 153.2, 149.3, 144.3, 138.1, 136.0, 134.5, 130.04, 130.03, 128.6, 128.4, 127.99, 127.93, 127.6, 50.6, 42.7, 30.2, 21.8 | null | [(205.1, None, None), (185.1, None, None), (182.9, None, None), (153.2, None, None), (149.3, None, None), (144.3, None, None), (138.1, None, None), (136.0, None, None), (134.5, None, None), (130.04, None, None), (130.03, None, None), (128.6, None, None), (128.4, None, None), (127.99, None, None), (127.93, None, None), ... | 25 | 21 | 20 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccc(F)cc3C23C=CC(=O)C=C3)ccccc1 | 7 | 7 | [0.15050707 0.55546878 0.30488037 0.65390631] | [0.1474693 0.66796882 0.84946742 0.90546879] | 1H NMR | 600 MHz | CDCl3 | 8.22-8.20 (m, 1H), 7.26-7.20 (m, 3H), 7.15-7.12 (m, 1H), 6.93 (d, J = 7.3 Hz, 2H), 6.87 (d, J = 9.1 Hz, 1H), 6.71 (d, J = 9.8 Hz, 2H), 6.25 (d, J = 9.8 Hz, 2H), 3.29 (s, 2H), 2.04 (s, 3H) | null | [('m', [], '1H', 8.22, 8.2), ('m', [], '3H', 7.26, 7.2), ('m', [], '1H', 7.15, 7.12), ('d', ['7.3Hz'], '2H', 6.93, 6.93), ('d', ['9.1Hz'], '1H', 6.87, 6.87), ('d', ['9.8Hz'], '2H', 6.71, 6.71), ('d', ['9.8Hz'], '2H', 6.25, 6.25), ('s', [], '2H', 3.29, 3.29), ('s', [], '3H', 2.04, 2.04)] | 17 | 10 | 17 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccc(F)cc3C23C=CC(=O)C=C3)ccccc1 | 7 | 7 | [0.15050707 0.55546878 0.30488037 0.65390631] | [0.1474693 0.66796882 0.84946742 0.90546879] | 13C NMR | 151 MHz | CDCl3 | 204.8, 184.5, 181.8, 165.5 (d, J = 256.8 Hz), 153.5, 148.3, 141.3 (d, J = 8.5 Hz), 135.8, 134.5, 131.01 (d, J = 9.5 Hz), 130.4, 128.8, 128.0, 127.6, 126.68 (d, J = 2.7 Hz), 116.9 (d, J = 22.4 Hz), 114.7 (d, J = 23.4 Hz), 50.6, 42.7, 30.1 | null | [(204.8, None, None), (184.5, None, None), (181.8, None, None), (165.5, 'd', 256.8), (153.5, None, None), (148.3, None, None), (141.3, 'd', 8.5), (135.8, None, None), (134.5, None, None), (131.01, 'd', 9.5), (130.4, None, None), (128.8, None, None), (128.0, None, None), (127.6, None, None), (126.68, 'd', 2.7), (116.9, ... | 24 | 20 | 20 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccc(OC)cc3C23C=CC(=O)C=C3)ccccc1 | 8 | 8 | [0.1502309 0.15214845 0.29217701 0.24277346] | [0.1474693 0.26015626 0.84781045 0.44296877] | 1H NMR | 600 MHz | CDCl3 | 8.14 (d, J = 8.8 Hz, 1H), 7.23-7.18 (m, 3H), 6.98-6.89 (m, 3H), 6.72 (d, J = 9.9 Hz, 2H), 6.61 (d, J = 2.2 Hz, 1H), 6.22 (d, J = 9.8 Hz, 2H), 3.74 (s, 3H), 3.28 (s, 2H), 2.04 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 8.14, 8.14), ('m', [], '3H', 7.23, 7.18), ('m', [], '3H', 6.98, 6.89), ('d', ['9.9Hz'], '2H', 6.72, 6.72), ('d', ['2.2Hz'], '1H', 6.61, 6.61), ('d', ['9.8Hz'], '2H', 6.22, 6.22), ('s', [], '3H', 3.74, 3.74), ('s', [], '2H', 3.28, 3.28), ('s', [], '3H', 2.04, 2.04)] | 20 | 11 | 20 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccc(OC)cc3C23C=CC(=O)C=C3)ccccc1 | 8 | 8 | [0.1502309 0.15214845 0.29217701 0.24277346] | [0.1474693 0.26015626 0.84781045 0.44296877] | 13C NMR | 151 MHz | CDCl3 | 205.1, 184.9, 182.1, 163.4, 152.6, 149.2, 140.6, 136.1, 134.5, 130.3, 130.0, 128.6, 127.9, 127.7, 123.5, 115.3, 112.3, 55.6, 50.8, 42.7, 30.2 | null | [(205.1, None, None), (184.9, None, None), (182.1, None, None), (163.4, None, None), (152.6, None, None), (149.2, None, None), (140.6, None, None), (136.1, None, None), (134.5, None, None), (130.3, None, None), (130.0, None, None), (128.6, None, None), (127.9, None, None), (127.7, None, None), (123.5, None, None), (115... | 25 | 21 | 21 |
10.1002_ejoc.202100656 | COc1ccc(C2=C(CC(C)=O)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 8 | 8 | [0.14995474 0.56328128 0.30129029 0.66640626] | [0.14857395 0.67734381 0.84946742 0.88515626] | 1H NMR | 600 MHz | CDCl3 | 8.17 (dd, J = 7.8, 1.3 Hz, 1H), 7.50-7.42 (m, 2H), 7.22-7.17 (m, 1H), 6.88 (d, J = 8.7 Hz, 2H), 6.75-6.67 (m, 4H), 6.25 (d, J = 10.0 Hz, 2H), 3.71 (s, 3H), 3.33 (s, 2H), 2.07 (s, 3H) | null | [('dd', ['7.8Hz', '1.3Hz'], '1H', 8.17, 8.17), ('m', [], '2H', 7.5, 7.42), ('m', [], '1H', 7.22, 7.17), ('d', ['8.7Hz'], '2H', 6.88, 6.88), ('m', [], '4H', 6.75, 6.67), ('d', ['10.0Hz'], '2H', 6.25, 6.25), ('s', [], '3H', 3.71, 3.71), ('s', [], '2H', 3.33, 3.33), ('s', [], '3H', 2.07, 2.07)] | 20 | 11 | 20 |
10.1002_ejoc.202100656 | COc1ccc(C2=C(CC(C)=O)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 8 | 8 | [0.14995474 0.56328128 0.30129029 0.66640626] | [0.14857395 0.67734381 0.84946742 0.88515626] | 13C NMR | 151 MHz | CDCl3 | 205.2, 185.1, 183.1, 159.5, 153.7, 149.3, 138.2, 134.9, 133.2, 130.07, 130.03, 128.8, 128.3, 128.2, 127.8, 113.3, 55.2, 51.0, 42.8, 30.2 | null | [(205.2, None, None), (185.1, None, None), (183.1, None, None), (159.5, None, None), (153.7, None, None), (149.3, None, None), (138.2, None, None), (134.9, None, None), (133.2, None, None), (130.07, None, None), (130.03, None, None), (128.8, None, None), (128.3, None, None), (128.2, None, None), (127.8, None, None), (1... | 25 | 21 | 20 |
10.1002_ejoc.202100656 | CC(=O)CC1=C(c2ccc(C)cc2)C2(C=CC(=O)C=C2)c2ccccc2C1=O | 9 | 9 | [0.15078323 0.17285158 0.29687175 0.27714845] | [0.14802163 0.28789064 0.84946742 0.49765627] | 1H NMR | 600 MHz | CDCl3 | 8.16 (dd, J = 7.8, 1.3 Hz, 1H), 7.53-7.34 (m, 2H), 7.23-7.11 (m, 1H), 6.99 (d, J = 7.9 Hz, 2H), 6.82 (d, J = 8.0 Hz, 2H), 6.70 (t, J = 6.4 Hz, 2H), 6.27-6.19 (m, 2H), 3.30 (s, 2H), 2.24 (s, 3H), 2.05 (s, 3H) | null | [('dd', ['7.8Hz', '1.3Hz'], '1H', 8.16, 8.16), ('m', [], '2H', 7.53, 7.34), ('m', [], '1H', 7.23, 7.11), ('d', ['7.9Hz'], '2H', 6.99, 6.99), ('d', ['8.0Hz'], '2H', 6.82, 6.82), ('t', ['6.4Hz'], '2H', 6.7, 6.7), ('m', [], '2H', 6.27, 6.19), ('s', [], '2H', 3.3, 3.3), ('s', [], '3H', 2.24, 2.24), ('s', [], '3H', 2.05, 2.... | 20 | 11 | 20 |
10.1002_ejoc.202100656 | CC(=O)CC1=C(c2ccc(C)cc2)C2(C=CC(=O)C=C2)c2ccccc2C1=O | 9 | 9 | [0.15078323 0.17285158 0.29687175 0.27714845] | [0.14802163 0.28789064 0.84946742 0.49765627] | 13C NMR | 151 MHz | CDCl3 | 205.1, 185.1, 183.1, 153.9, 149.2, 138.5, 138.2, 134.6, 133.2, 133.1, 130.06, 130.03, 128.8, 128.7, 128.2, 127.8, 127.4, 50.8, 42.8, 30.2, 21.2 | null | [(205.1, None, None), (185.1, None, None), (183.1, None, None), (153.9, None, None), (149.2, None, None), (138.5, None, None), (138.2, None, None), (134.6, None, None), (133.2, None, None), (133.1, None, None), (130.06, None, None), (130.03, None, None), (128.8, None, None), (128.7, None, None), (128.2, None, None), (1... | 25 | 21 | 21 |
10.1002_ejoc.202100656 | CC(=O)CC1=C(c2ccc(C(C)(C)C)cc2)C2(C=CC(=O)C=C2)c2ccccc2C1=O | 9 | 9 | [0.14995474 0.59140627 0.30570885 0.69296881] | [0.14857395 0.70546876 0.84946742 0.88671882] | 1H NMR | 600 MHz | CDCl3 | 8.25 (dd, J = 7.8, 1.3 Hz, 1H), 7.59-7.47 (m, 2H), 7.28-7.26 (m, 3H), 6.95 (d, J = 8.3 Hz, 2H), 6.80 (d, J = 10.0 Hz, 2H), 6.34-6.28 (m, 2H), 3.38 (s, 2H), 2.13 (s, 3H), 1.29 (s, 9H) | null | [('dd', ['7.8Hz', '1.3Hz'], '1H', 8.25, 8.25), ('m', [], '2H', 7.59, 7.47), ('m', [], '3H', 7.28, 7.26), ('d', ['8.3Hz'], '2H', 6.95, 6.95), ('d', ['10.0Hz'], '2H', 6.8, 6.8), ('m', [], '2H', 6.34, 6.28), ('s', [], '2H', 3.38, 3.38), ('s', [], '3H', 2.13, 2.13), ('s', [], '9H', 1.29, 1.29)] | 26 | 11 | 26 |
10.1002_ejoc.202100656 | CC(=O)CC1=C(c2ccc(C(C)(C)C)cc2)C2(C=CC(=O)C=C2)c2ccccc2C1=O | 9 | 9 | [0.14995474 0.59140627 0.30570885 0.69296881] | [0.14857395 0.70546876 0.84946742 0.88671882] | 13C NMR | 151 MHz | CDCl3 | 205.3, 185.2, 183.1, 154.0, 151.6, 149.3, 138.2, 134.7, 133.2, 133.1, 130.09, 130.03, 128.8, 128.2, 127.8, 127.2, 124.8, 124.4, 50.8, 42.8, 34.6, 31.2, 30.3 | null | [(205.3, None, None), (185.2, None, None), (183.1, None, None), (154.0, None, None), (151.6, None, None), (149.3, None, None), (138.2, None, None), (134.7, None, None), (133.2, None, None), (133.1, None, None), (130.09, None, None), (130.03, None, None), (128.8, None, None), (128.2, None, None), (127.8, None, None), (1... | 28 | 22 | 23 |
10.1002_ejoc.202100656 | c1(C(=O)CC2=C(c3ccccc3)C3(C=CC(=O)C=C3)c3ccccc3C2=O)ccccc1 | 10 | 10 | [0.14967859 0.61679693 0.27726439 0.70351564] | [0.14691699 0.71484382 0.84836274 0.89453132] | 1H NMR | 400 MHz | CDCl3 | 8.27 (dd, J = 7.7, 1.0 Hz, 1H), 7.86 (d, J = 7.4 Hz, 2H), 7.58-7.39 (m, 3H), 7.41 (t, J = 7.7 Hz, 2H), 7.30 (d, J = 7.9 Hz, 1H), 7.26-7.21 (m, 3H), 7.07 (dd, J = 7.4, 1.8 Hz, 2H), 6.85 (d, J = 10.0 Hz, 2H), 6.33 (d, J = 10.0 Hz, 2H), 3.94 (s, 2H) | null | [('dd', ['7.7Hz', '1.0Hz'], '1H', 8.27, 8.27), ('d', ['7.4Hz'], '2H', 7.86, 7.86), ('m', [], '3H', 7.58, 7.39), ('t', ['7.7Hz'], '2H', 7.41, 7.41), ('d', ['7.9Hz'], '1H', 7.3, 7.3), ('m', [], '3H', 7.26, 7.21), ('dd', ['7.4Hz', '1.8Hz'], '2H', 7.07, 7.07), ('d', ['10.0Hz'], '2H', 6.85, 6.85), ('d', ['10.0Hz'], '2H', 6.... | 20 | 13 | 20 |
10.1002_ejoc.202100656 | c1(C(=O)CC2=C(c3ccccc3)C3(C=CC(=O)C=C3)c3ccccc3C2=O)ccccc1 | 10 | 10 | [0.14967859 0.61679693 0.27726439 0.70351564] | [0.14691699 0.71484382 0.84836274 0.89453132] | 13C NMR | 101 MHz | CDCl3 | 196.7, 185.0, 183.0, 153.8, 149.2, 138.2, 136.6, 136.1, 134.9, 133.2, 133.1, 130.1, 128.8, 128.6, 128.5, 128.2, 128.1, 127.6, 50.9, 38.3 | null | [(196.7, None, None), (185.0, None, None), (183.0, None, None), (153.8, None, None), (149.2, None, None), (138.2, None, None), (136.6, None, None), (136.1, None, None), (134.9, None, None), (133.2, None, None), (133.1, None, None), (130.1, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (128... | 29 | 23 | 20 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccccc3C23C=CC(=O)C(OC)=C3OC)ccccc1 | 11 | 11 | [0.15078323 0.20234376 0.28444456 0.30312501] | [0.14802163 0.31562501 0.84836274 0.55390629] | 1H NMR | 600 MHz | CDCl3 | 8.17 (d, J = 7.7 Hz, 1H), 7.49 (t, J = 7.2 Hz, 1H), 7.43 (t, J = 7.4 Hz, 1H), 7.28-7.23 (m, 2H), 7.21-7.28 (m, 2H), 7.04 (d, J = 3.2 Hz, 1H), 6.96 (d, J = 7.6 Hz, 1H), 6.35 (d, J = 9.7 Hz, 1H), 6.15 (d, J = 9.7 Hz, 1H), 3.79 (s, 3H), 3.41 (d, J = 16.9 Hz, 1H), 3.37 (s, 3H), 3.18 (d, J = 16.9 Hz, 1H), 2.04 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 8.17, 8.17), ('t', ['7.2Hz'], '1H', 7.49, 7.49), ('t', ['7.4Hz'], '1H', 7.43, 7.43), ('m', [], '2H', 7.28, 7.23), ('m', [], '2H', 7.28, 7.21), ('d', ['3.2Hz'], '1H', 7.04, 7.04), ('d', ['7.6Hz'], '1H', 6.96, 6.96), ('d', ['9.7Hz'], '1H', 6.35, 6.35), ('d', ['9.7Hz'], '1H', 6.15, 6.15), ('s', [],... | 22 | 13 | 22 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccccc3C23C=CC(=O)C(OC)=C3OC)ccccc1 | 11 | 11 | [0.15078323 0.20234376 0.28444456 0.30312501] | [0.14802163 0.31562501 0.84836274 0.55390629] | 13C NMR | 151 MHz | CDCl3 | 203.9, 183.3, 182.2, 159.3, 152.5, 143.1, 138.9, 138.2, 134.7, 134.0, 132.2, 129.5, 127.6, 127.6, 127.5, 127.1, 126.9, 126.7, 126.6, 126.4, 125.6, 60.0, 59.5, 53.9, 41.6, 29.0 | null | [(203.9, None, None), (183.3, None, None), (182.2, None, None), (159.3, None, None), (152.5, None, None), (143.1, None, None), (138.9, None, None), (138.2, None, None), (134.7, None, None), (134.0, None, None), (132.2, None, None), (129.5, None, None), (127.6, None, None), (127.6, None, None), (127.5, None, None), (127... | 26 | 24 | 26 |
10.1002_ejoc.202100656 | c1(C2=C(Cc3cc(C)cc(C)c3)C(=O)c3ccccc3C23C=CC(=O)C=C3)ccccc1 | 13 | 13 | [0.14967859 0.28613283 0.28692998 0.36777346] | [0.14857395 0.38105469 0.85112439 0.58750002] | 1H NMR | 600 MHz | CDCl3 | 8.30 (d, J = 7.7 Hz, 1H), 7.57-7.48 (m, 2H), 7.32-7.25 (m, 4H), 6.95 (d, J = 7.4 Hz, 2H), 6.74 (d, J = 9.7 Hz, 3H), 6.54 (s, 2H), 6.29 (t, J = 8.0 Hz, 2H), 3.61 (s, 2H), 2.19 (s, 6H) | null | [('d', ['7.7Hz'], '1H', 8.3, 8.3), ('m', [], '2H', 7.57, 7.48), ('m', [], '4H', 7.32, 7.25), ('d', ['7.4Hz'], '2H', 6.95, 6.95), ('d', ['9.7Hz'], '3H', 6.74, 6.74), ('s', [], '2H', 6.54, 6.54), ('t', ['8.0Hz'], '2H', 6.29, 6.29), ('s', [], '2H', 3.61, 3.61), ('s', [], '6H', 2.19, 2.19)] | 24 | 13 | 24 |
10.1002_ejoc.202100656 | c1(C2=C(Cc3cc(C)cc(C)c3)C(=O)c3ccccc3C23C=CC(=O)C=C3)ccccc1 | 13 | 13 | [0.14967859 0.28613283 0.28692998 0.36777346] | [0.14857395 0.38105469 0.85112439 0.58750002] | 13C NMR | 151 MHz | CDCl3 | 184.9, 183.6, 152.4, 149.3, 139.3, 139.1, 138.0, 137.4, 135.9, 133.0, 130.6, 130.0, 128.8, 128.4, 128.2, 128.1, 128.0, 127.8, 127.7, 127.6, 126.4, 50.8, 33.1, 21.2 | null | [(184.9, None, None), (183.6, None, None), (152.4, None, None), (149.3, None, None), (139.3, None, None), (139.1, None, None), (138.0, None, None), (137.4, None, None), (135.9, None, None), (133.0, None, None), (130.6, None, None), (130.0, None, None), (128.8, None, None), (128.4, None, None), (128.2, None, None), (128... | 30 | 23 | 24 |
10.1002_ejoc.202100656 | c1(C2=C(Cc3cc(C)cc(Br)c3)C(=O)c3ccccc3C23C=CC(=O)C=C3)ccccc1 | 13 | 13 | [0.14967859 0.68125006 0.31040356 0.76875004] | [0.14691699 0.77890631 0.84836274 0.90546879] | 1H NMR | 600 MHz | CDCl3 | 8.22 (d, J = 7.7 Hz, 1H), 7.51-7.42 (m, 2H), 7.25-7.18 (m, 4H), 6.99 (s, 1H), 6.84 (d, J = 7.2 Hz, 2H), 6.73 (s, 1H), 6.65 (d, J = 10.0 Hz, 2H), 6.57 (s, 1H), 6.20 (d, J = 9.9 Hz, 2H), 3.53 (s, 2H), 2.11 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 8.22, 8.22), ('m', [], '2H', 7.51, 7.42), ('m', [], '4H', 7.25, 7.18), ('s', [], '1H', 6.99, 6.99), ('d', ['7.2Hz'], '2H', 6.84, 6.84), ('s', [], '1H', 6.73, 6.73), ('d', ['10.0Hz'], '2H', 6.65, 6.65), ('s', [], '1H', 6.57, 6.57), ('d', ['9.9Hz'], '2H', 6.2, 6.2), ('s', [], '2H', 3.53, 3.53), ('... | 21 | 14 | 21 |
10.1002_ejoc.202100656 | c1(C2=C(Cc3cc(C)cc(Br)c3)C(=O)c3ccccc3C23C=CC(=O)C=C3)ccccc1 | 13 | 13 | [0.14967859 0.68125006 0.31040356 0.76875004] | [0.14691699 0.77890631 0.84836274 0.90546879] | 13C NMR | 151 MHz | CDCl3 | 184.7, 183.4, 153.2, 149.0, 141.5, 139.7, 138.4, 138.1, 135.6, 133.2, 130.4, 130.1, 129.9, 129.7, 128.9, 128.6, 128.5, 128.27, 128.23, 128.1, 128.0, 127.8, 121.9, 50.8, 32.8, 21.0 | null | [(184.7, None, None), (183.4, None, None), (153.2, None, None), (149.0, None, None), (141.5, None, None), (139.7, None, None), (138.4, None, None), (138.1, None, None), (135.6, None, None), (133.2, None, None), (130.4, None, None), (130.1, None, None), (129.9, None, None), (129.7, None, None), (128.9, None, None), (128... | 29 | 25 | 26 |
10.1002_ejoc.202100656 | c1(C2=C(Cc3ccccc3C)C(=O)c3ccccc3C23C=CC(=O)C=C3)ccccc1 | 14 | 14 | [0.14940243 0.25664064 0.27892136 0.34140627] | [0.14691699 0.35312502 0.85278131 0.58984379] | 1H NMR | 600 MHz | CDCl3 | 8.21 (d, J = 7.8 Hz, 1H), 7.49 (t, J = 7.4 Hz, 1H), 7.44 (t, J = 7.4 Hz, 1H), 7.22 (d, J = 7.8 Hz, 1H), 7.17-7.14 (m, 1H), 7.10 (t, J = 7.5 Hz, 2H), 6.96-6.90 (m, 3H), 6.82 (d, J = 7.4 Hz, 2H), 6.77 (d, J = 5.9 Hz, 1H), 6.71 (d, J = 9.8 Hz, 2H), 6.22 (d, J = 9.8 Hz, 2H), 3.53 (s, 2H), 1.93 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 8.21, 8.21), ('t', ['7.4Hz'], '1H', 7.49, 7.49), ('t', ['7.4Hz'], '1H', 7.44, 7.44), ('d', ['7.8Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 7.17, 7.14), ('t', ['7.5Hz'], '2H', 7.1, 7.1), ('m', [], '3H', 6.96, 6.9), ('d', ['7.4Hz'], '2H', 6.82, 6.82), ('d', ['5.9Hz'], '1H', 6.77, 6.77), ('d', ['9.8H... | 22 | 15 | 22 |
10.1002_ejoc.202100656 | c1(C2=C(Cc3ccccc3C)C(=O)c3ccccc3C23C=CC(=O)C=C3)ccccc1 | 14 | 14 | [0.14940243 0.25664064 0.27892136 0.34140627] | [0.14691699 0.35312502 0.85278131 0.58984379] | 13C NMR | 151 MHz | CDCl3 | 184.9, 183.5, 153.1, 149.2, 138.9, 138.1, 138.0, 136.0, 133.1, 130.5, 130.0, 129.9, 128.9, 128.3, 128.2, 128.1, 127.8, 127.6, 126.6, 125.7, 50.9, 30.2, 19.5 | null | [(184.9, None, None), (183.5, None, None), (153.1, None, None), (149.2, None, None), (138.9, None, None), (138.1, None, None), (138.0, None, None), (136.0, None, None), (133.1, None, None), (130.5, None, None), (130.0, None, None), (129.9, None, None), (128.9, None, None), (128.3, None, None), (128.2, None, None), (128... | 29 | 25 | 23 |
10.1002_ejoc.202100656 | c1ccc(CC2=C(c3ccc(OC)cc3)C3(C=CC(=O)C=C3)c3ccccc3C2=O)cc1 | 14 | 14 | [0.14967859 0.68046878 0.28831078 0.76953132] | [0.14691699 0.77968751 0.84836274 0.90468751] | 1H NMR | 600 MHz | CDCl3 | 8.27 (d, J = 7.8 Hz, 1H), 7.56-7.48 (m, 2H), 7.25 (d, J = 6.8 Hz, 1H), 7.16 (t, J = 7.4 Hz, 2H), 7.11 (t, J = 7.3 Hz, 1H), 7.00 (d, J = 7.3 Hz, 2H), 6.88 (d, J = 8.7 Hz, 2H), 6.78 (d, J = 8.7 Hz, 2H), 6.73 (d, J = 10.0 Hz, 2H), 6.30 (d, J = 10.0 Hz, 2H), 3.79 (s, 3H), 3.71 (s, 2H) | null | [('d', ['7.8Hz'], '1H', 8.27, 8.27), ('m', [], '2H', 7.56, 7.48), ('d', ['6.8Hz'], '1H', 7.25, 7.25), ('t', ['7.4Hz'], '2H', 7.16, 7.16), ('t', ['7.3Hz'], '1H', 7.11, 7.11), ('d', ['7.3Hz'], '2H', 7.0, 7.0), ('d', ['8.7Hz'], '2H', 6.88, 6.88), ('d', ['8.7Hz'], '2H', 6.78, 6.78), ('d', ['10.0Hz'], '2H', 6.73, 6.73), ('d... | 22 | 13 | 22 |
10.1002_ejoc.202100656 | c1ccc(CC2=C(c3ccc(OC)cc3)C3(C=CC(=O)C=C3)c3ccccc3C2=O)cc1 | 14 | 14 | [0.14967859 0.68046878 0.28831078 0.76953132] | [0.14691699 0.77968751 0.84836274 0.90468751] | 13C NMR | 151 MHz | CDCl3 | 185.0, 183.7, 159.5, 152.6, 149.4, 139.7, 139.3, 138.1, 133.0, 130.6, 130.0, 129.9, 129.3, 129.0, 128.8, 128.5, 128.3, 128.1, 127.9, 125.9, 113.4, 113.2, 55.2, 51.1, 33.4 | null | [(185.0, None, None), (183.7, None, None), (159.5, None, None), (152.6, None, None), (149.4, None, None), (139.7, None, None), (139.3, None, None), (138.1, None, None), (133.0, None, None), (130.6, None, None), (130.0, None, None), (129.9, None, None), (129.3, None, None), (129.0, None, None), (128.8, None, None), (128... | 29 | 23 | 25 |
10.1002_ejoc.202100656 | c1ccc(CC2=C(c3ccc(Cl)cc3)C3(C=CC(=O)C=C3)c3ccccc3C2=O)cc1 | 15 | 15 | [0.14967859 0.28945314 0.29880486 0.3824219 ] | [0.14802163 0.3994141 0.84946742 0.60859379] | 1H NMR | 600 MHz | CDCl3 | 8.29 (d, J = 7.8 Hz, 1H), 7.57-7.52 (m, 2H), 7.28-7.23 (m, 3H), 7.17 (t, J = 7.3 Hz, 2H), 7.12 (t, J = 7.2 Hz, 1H), 6.95 (d, J = 7.3 Hz, 2H), 6.89 (d, J = 8.4 Hz, 2H), 6.71 (d, J = 9.9 Hz, 2H), 6.31 (d, J = 9.9 Hz, 2H), 3.68 (s, 2H) | null | [('d', ['7.8Hz'], '1H', 8.29, 8.29), ('m', [], '2H', 7.57, 7.52), ('m', [], '3H', 7.28, 7.23), ('t', ['7.3Hz'], '2H', 7.17, 7.17), ('t', ['7.2Hz'], '1H', 7.12, 7.12), ('d', ['7.3Hz'], '2H', 6.95, 6.95), ('d', ['8.4Hz'], '2H', 6.89, 6.89), ('d', ['9.9Hz'], '2H', 6.71, 6.71), ('d', ['9.9Hz'], '2H', 6.31, 6.31), ('s', [],... | 19 | 12 | 19 |
10.1002_ejoc.202100656 | c1ccc(CC2=C(c3ccc(Cl)cc3)C3(C=CC(=O)C=C3)c3ccccc3C2=O)cc1 | 15 | 15 | [0.14967859 0.28945314 0.29880486 0.3824219 ] | [0.14802163 0.3994141 0.84946742 0.60859379] | 13C NMR | 151 MHz | CDCl3 | 184.6, 183.4, 151.3, 148.9, 139.4, 139.3, 137.91, 134.6, 134.2, 133.2, 130.4, 130.2, 129.6, 129.3, 129.0, 128.4, 128.38, 128.30, 128.2, 128.1, 128.10 126.0, 50.6, 33.3 | null | [(184.6, None, None), (128.1, None, None), (183.4, None, None), (151.3, None, None), (148.9, None, None), (139.4, None, None), (139.3, None, None), (137.91, None, None), (134.6, None, None), (134.2, None, None), (133.2, None, None), (130.4, None, None), (130.2, None, None), (129.6, None, None), (129.3, None, None), (12... | 28 | 22 | 24 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3CCCCO3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 16 | 17 | [0.14995474 0.78945314 0.2703604 0.88281257] | [0.14691699 0.09394532 0.85278131 0.3841797 ] | 1H NMR | 600 MHz | CDCl3 | 8.29-8.27 (m, 1H), 7.55-7.48 (m, 2H), 7.32-7.20 (m, 3H), 7.21 (d, J = 8.3 Hz, 1H), 7.11 (d, J = 6.8 Hz, 1H), 6.98 (d, J = 7.1 Hz, 1H), 6.76 (dd, J = 9.9, 3.0 Hz, 1H), 6.71 (dd, J = 9.8, 3.1 Hz, 1H), 6.29-6.24 (m, 2H), 4.02 (dd, J = 11.5, 2.1 Hz, 1H), 3.93-3.89 (m, 1H), 3.20-3.12 (m, 1H), 2.34-2.27 (m, 1H), 1.78 (d, J =... | null | [('m', [], '1H', 8.29, 8.27), ('m', [], '2H', 7.55, 7.48), ('m', [], '3H', 7.32, 7.2), ('d', ['8.3Hz'], '1H', 7.21, 7.21), ('d', ['6.8Hz'], '1H', 7.11, 7.11), ('d', ['7.1Hz'], '1H', 6.98, 6.98), ('dd', ['9.9Hz', '3.0Hz'], '1H', 6.76, 6.76), ('dd', ['9.8Hz', '3.1Hz'], '1H', 6.71, 6.71), ('m', [], '2H', 6.29, 6.24), ('dd... | 22 | 14 | 22 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3CCCCO3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 16 | 17 | [0.14995474 0.78945314 0.2703604 0.88281257] | [0.14691699 0.09394532 0.85278131 0.3841797 ] | 13C NMR | 151 MHz | CDCl3 | 184.8, 182.8, 153.6, 149.3, 148.9, 138.6, 135.8, 132.9, 131.3, 130.0, 129.9, 128.8, 128.4, 128.1, 127.9, 127.8, 127.7, 127.5, 127.3, 68.9, 50.7, 29.1, 25.4, 23.8 | null | [(184.8, None, None), (182.8, None, None), (153.6, None, None), (149.3, None, None), (148.9, None, None), (138.6, None, None), (135.8, None, None), (132.9, None, None), (131.3, None, None), (130.0, None, None), (129.9, None, None), (128.8, None, None), (128.4, None, None), (128.1, None, None), (127.9, None, None), (127... | 26 | 22 | 24 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3CCCCC3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 17 | 17 | [0.14995474 0.48203127 0.27422663 0.57890628] | [0.14802163 0.59375004 0.84891508 0.80312501] | 1H NMR | 400 MHz | CDCl3 | 8.30-8.19 (m, 1H), 7.54-7.47 (m, 2H), 7.34-7.28 (m, 3H), 7.24-7.19 (m, 1H), 7.01-6.95 (m, 2H), 6.72 (d, J = 10.1 Hz, 2H), 6.25 (d, J = 10.1 Hz, 2H), 2.26-2.16 (m, 1H), 2.13-2.00 (m, 2H), 1.68-1.65 (m, 2H), 1.56-1.51 (m, 1H), 1.43 (d, J = 11.3 Hz, 2H), 1.24-1.19 (m, 1H), 0.95-0.88 (m, 2H) | null | [('m', [], '1H', 8.3, 8.19), ('m', [], '2H', 7.54, 7.47), ('m', [], '3H', 7.34, 7.28), ('m', [], '1H', 7.24, 7.19), ('m', [], '2H', 7.01, 6.95), ('d', ['10.1Hz'], '2H', 6.72, 6.72), ('d', ['10.1Hz'], '2H', 6.25, 6.25), ('m', [], '1H', 2.26, 2.16), ('m', [], '2H', 2.13, 2.0), ('m', [], '2H', 1.68, 1.65), ('m', [], '1H',... | 24 | 13 | 24 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3CCCCC3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 17 | 17 | [0.14995474 0.48203127 0.27422663 0.57890628] | [0.14802163 0.59375004 0.84891508 0.80312501] | 13C NMR | 101 MHz | CDCl3 | 185.1, 184.0, 151.3, 149.8, 143.5, 137.5, 136.7, 132.7, 131.7, 129.7, 128.8, 128.2, 127.9, 127.8, 127.7, 127.6, 50.7, 42.4, 30.1, 26.8, 25.7 | null | [(185.1, None, None), (184.0, None, None), (151.3, None, None), (149.8, None, None), (143.5, None, None), (137.5, None, None), (136.7, None, None), (132.7, None, None), (131.7, None, None), (129.7, None, None), (128.8, None, None), (128.2, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (127... | 27 | 21 | 21 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3CCCC3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 18 | 18 | [0.14967859 0.09580078 0.2689796 0.18720704] | [0.14802163 0.2046875 0.85001971 0.41132813] | 1H NMR | 400 MHz | CDCl3 | 8.29-8.22 (m, 1H), 7.56-7.47 (m, 2H), 7.32-7.28 (m, 3H), 7.25-7.19 (m, 1H), 7.01 (dd, J = 6.4, 3.0 Hz, 2H), 6.73 (d, J = 10.0 Hz, 2H), 6.26 (d, J = 10.0 Hz, 2H), 2.58-2.47 (m, 1H), 2.01-1.93 (m, 2H), 1.91-1.84 (m, 2H), 1.57-1.50 (m, 2H), 1.48-1.39 (m, 2H) | null | [('m', [], '1H', 8.29, 8.22), ('m', [], '2H', 7.56, 7.47), ('m', [], '3H', 7.32, 7.28), ('m', [], '1H', 7.25, 7.19), ('dd', ['6.4Hz', '3.0Hz'], '2H', 7.01, 7.01), ('d', ['10.0Hz'], '2H', 6.73, 6.73), ('d', ['10.0Hz'], '2H', 6.26, 6.26), ('m', [], '1H', 2.58, 2.47), ('m', [], '2H', 2.01, 1.93), ('m', [], '2H', 1.91, 1.8... | 22 | 12 | 22 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3CCCC3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 18 | 18 | [0.14967859 0.09580078 0.2689796 0.18720704] | [0.14802163 0.2046875 0.85001971 0.41132813] | 13C NMR | 101 MHz | CDCl3 | 185.1, 183.5, 151.5, 149.8, 142.2, 137.6, 137.1, 132.7, 131.6, 129.8, 128.8, 128.2, 128.0, 127.9, 127.8, 127.6, 50.8, 41.7, 31.1, 27.1 | null | [(185.1, None, None), (183.5, None, None), (151.5, None, None), (149.8, None, None), (142.2, None, None), (137.6, None, None), (137.1, None, None), (132.7, None, None), (131.6, None, None), (129.8, None, None), (128.8, None, None), (128.2, None, None), (128.0, None, None), (127.9, None, None), (127.8, None, None), (127... | 26 | 20 | 20 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3CCCCCC3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 18 | 18 | [0.14995474 0.49921879 0.27974982 0.59765629] | [0.14802163 0.61250004 0.84891508 0.82187506] | 1H NMR | 400 MHz | CDCl3 | 8.29-8.20 (m, 1H), 7.55-7.47 (m, 2H), 7.34-7.28 (m, 3H), 7.23-7.21 (m, 1H), 7.01-6.97 (m, 2H), 6.72 (d, J = 10.1 Hz, 2H), 6.26 (d, J = 10.1 Hz, 2H), 2.34-2.24 (m, 1H), 2.13-2.03 (m, 2H), 1.69-1.64 (m, 3H), 1.49-1.43 (m, 3H), 1.35-1.30 (m, 3H), 1.17-1.14 (m, 1H) | null | [('m', [], '1H', 8.29, 8.2), ('m', [], '2H', 7.55, 7.47), ('m', [], '3H', 7.34, 7.28), ('m', [], '1H', 7.23, 7.21), ('m', [], '2H', 7.01, 6.97), ('d', ['10.1Hz'], '2H', 6.72, 6.72), ('d', ['10.1Hz'], '2H', 6.26, 6.26), ('m', [], '1H', 2.34, 2.24), ('m', [], '2H', 2.13, 2.03), ('m', [], '3H', 1.69, 1.64), ('m', [], '3H'... | 26 | 13 | 26 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3CCCCCC3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 18 | 18 | [0.14995474 0.49921879 0.27974982 0.59765629] | [0.14802163 0.61250004 0.84891508 0.82187506] | 13C NMR | 101 MHz | CDCl3 | 185.1, 183.8, 149.8,149.6, 145.4, 137.6, 136.9, 132.7, 131.6, 129.8, 128.8, 128.2, 127.9, 127.8, 127.7, 127.6, 50.6, 42.8, 32.3, 28.4, 28.1 | null | [(185.1, None, None), (183.8, None, None), (149.8, None, None), (149.6, None, None), (145.4, None, None), (137.6, None, None), (136.9, None, None), (132.7, None, None), (131.6, None, None), (129.8, None, None), (128.8, None, None), (128.2, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (127... | 28 | 21 | 21 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3COCCO3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 19 | 19 | [0.14995474 0.09125977 0.27947368 0.19082033] | [0.14857395 0.2044922 0.84946742 0.38535158] | 1H NMR | 400 MHz | CDCl3 | 8.30-8.25 (m, 1H), 7.58-7.49 (m, 2H), 7.37-7.28 (m, 3H), 7.22 (dd, J = 7.6, 1.1 Hz, 1H), 7.14-7.08 (m, 1H), 6.99 (d, J = 7.5 Hz, 1H), 6.77-6.66 (m, 2H), 6.35-6.23 (m, 2H), 4.39-4.26 (m, 2H), 3.72-3.45 (m, 5H) | null | [('m', [], '1H', 8.3, 8.25), ('m', [], '2H', 7.58, 7.49), ('m', [], '3H', 7.37, 7.28), ('dd', ['7.6Hz', '1.1Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 7.14, 7.08), ('d', ['7.5Hz'], '1H', 6.99, 6.99), ('m', [], '2H', 6.77, 6.66), ('m', [], '2H', 6.35, 6.23), ('m', [], '2H', 4.39, 4.26), ('m', [], '5H', 3.72, 3.45)] | 20 | 13 | 20 |
10.1002_ejoc.202100656 | c1ccc(C2=C(C3COCCO3)C(=O)c3ccccc3C23C=CC(=O)C=C3)cc1 | 19 | 19 | [0.14995474 0.09125977 0.27947368 0.19082033] | [0.14857395 0.2044922 0.84946742 0.38535158] | 13C NMR | 101 MHz | CDCl3 | 184.7, 182.8, 156.5, 148.9, 148.5, 137.4, 135.34, 135.31, 133.3, 131.0, 130.2, 130.1, 129.0, 128.8, 128.0, 127.9, 127.8, 127.7, 127.6, 75.6, 68.3, 67.2, 66.1, 50.9 | null | [(184.7, None, None), (182.8, None, None), (156.5, None, None), (148.9, None, None), (148.5, None, None), (137.4, None, None), (135.34, None, None), (135.31, None, None), (133.3, None, None), (131.0, None, None), (130.2, None, None), (130.1, None, None), (129.0, None, None), (128.8, None, None), (128.0, None, None), (1... | 25 | 21 | 24 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccccc32)ccccc1 | 2 | 2 | [0.14912627 0.18359377 0.29880486 0.24843751] | [0.14802163 0.26035158 0.84725811 0.30214845] | 1H NMR | 400 MHz | CDCl3 | 7.59 (d, J = 7.2 Hz, 1H), 7.52-7.49 (m, 2H), 7.47-7.43 (m, 3H), 7.42-7.38 (m, 1H), 7.37-7.30 (m, 2H), 6.30 (s, 1H), 5.79 (d, J = 1.2 Hz, 1H), 5.05 (s, 1H), 3.60 (s, 3H), 3.49 (d, J = 12.8 Hz, 1H), 3.11 (d, J = 12.8 Hz, 1H) | null | [('d', ['7.2Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.52, 7.49), ('m', [], '3H', 7.47, 7.43), ('m', [], '1H', 7.42, 7.38), ('m', [], '2H', 7.37, 7.3), ('s', [], '1H', 6.3, 6.3), ('d', ['1.2Hz'], '1H', 5.79, 5.79), ('s', [], '1H', 5.05, 5.05), ('s', [], '3H', 3.6, 3.6), ('d', ['12.8Hz'], '1H', 3.49, 3.49), ('d', ['12.8... | 17 | 11 | 17 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccccc32)ccccc1 | 2 | 2 | [0.14912627 0.18359377 0.29880486 0.24843751] | [0.14802163 0.26035158 0.84725811 0.30214845] | 19F NMR | 376 MHz | CDCl3 | -71.23 | null | [(-71.23, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(C)cc32)ccccc1 | 3 | 3 | [0.14940243 0.16503906 0.32973474 0.22890626] | [0.14857395 0.24218752 0.84891508 0.28359376] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.47 (m, 3H), 7.45-7.43 (m, 2H), 7.42-7.38 (m, 1H), 7.25 (s, 1H), 7.13 (d, J = 8.0 Hz, 1H), 6.27 (s, 1H), 5.81 (d, J = 1.2 Hz, 1H), 5.07 (s, 1H), 3.61 (s, 3H), 3.47 (d, J = 13.2 Hz, 1H), 3.08 (d, J = 12.8 Hz, 1H), 2.38 (s, 3H) | null | [('m', [], '3H', 7.51, 7.47), ('m', [], '2H', 7.45, 7.43), ('m', [], '1H', 7.42, 7.38), ('s', [], '1H', 7.25, 7.25), ('d', ['8.0Hz'], '1H', 7.13, 7.13), ('s', [], '1H', 6.27, 6.27), ('d', ['1.2Hz'], '1H', 5.81, 5.81), ('s', [], '1H', 5.07, 5.07), ('s', [], '3H', 3.61, 3.61), ('d', ['13.2Hz'], '1H', 3.47, 3.47), ('d', [... | 19 | 11 | 19 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(C)cc32)ccccc1 | 3 | 3 | [0.14940243 0.16503906 0.32973474 0.22890626] | [0.14857395 0.24218752 0.84891508 0.28359376] | 19F NMR | 376 MHz | CDCl3 | -71.37 | null | [(-71.37, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(OC)cc32)ccccc1 | 4 | 4 | [0.14967859 0.16484376 0.33884802 0.22890626] | [0.14857395 0.24218752 0.84946742 0.28359376] | 1H NMR | 500 MHz | CDCl3 | 7.50 (d, J = 7.5 Hz, 2H), 7.43 (t, J = 7.5 Hz, 2H), 7.39 (d, J = 7.5 Hz, 1H), 7.35 (d, J = 8.0 Hz, 1H), 7.16 (s, 1H), 6.89 (dd, J = 8.0, 1.0 Hz, 1H), 6.17 (s, 1H), 5.82 (s, 1H), 5.11 (s, 1H), 3.87 (s, 3H), 3.61 (s, 3H), 3.46 (d, J = 13.0 Hz, 1H), 3.07 (d, J = 13.0 Hz, 1H) | null | [('d', ['7.5Hz'], '2H', 7.5, 7.5), ('t', ['7.5Hz'], '2H', 7.43, 7.43), ('d', ['7.5Hz'], '1H', 7.39, 7.39), ('d', ['8.0Hz'], '1H', 7.35, 7.35), ('s', [], '1H', 7.16, 7.16), ('dd', ['8.0Hz', '1.0Hz'], '1H', 6.89, 6.89), ('s', [], '1H', 6.17, 6.17), ('s', [], '1H', 5.82, 5.82), ('s', [], '1H', 5.11, 5.11), ('s', [], '3H',... | 19 | 11 | 19 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(OC)cc32)ccccc1 | 4 | 4 | [0.14967859 0.16484376 0.33884802 0.22890626] | [0.14857395 0.24218752 0.84946742 0.28359376] | 19F NMR | 282 MHz | CDCl3 | -71.44 | null | [(-71.44, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(C(F)(F)F)cc32)ccccc1 | 5 | 5 | [0.14967859 0.14648438 0.33387714 0.21015626] | [0.14802163 0.22304689 0.84836274 0.26601564] | 1H NMR | 500 MHz | CDCl3 | 7.71 (d, J = 8.0 Hz, 1H), 7.66 (s, 1H), 7.60 (d, J = 7.8 Hz, 1H), 7.49-7.44 (m, 5H), 6.41 (s, 1H), 5.84 (d, J = 1.0 Hz, 1H), 5.10 (s, 1H), 3.58 (s, 3H), 3.50 (d, J = 13.0 Hz, 1H), 3.16 (d, J = 13.0 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 7.71, 7.71), ('s', [], '1H', 7.66, 7.66), ('d', ['7.8Hz'], '1H', 7.6, 7.6), ('m', [], '5H', 7.49, 7.44), ('s', [], '1H', 6.41, 6.41), ('d', ['1.0Hz'], '1H', 5.84, 5.84), ('s', [], '1H', 5.1, 5.1), ('s', [], '3H', 3.58, 3.58), ('d', ['13.0Hz'], '1H', 3.5, 3.5), ('d', ['13.0Hz'], '1H', 3.16, 3.16)... | 16 | 10 | 16 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(C(F)(F)F)cc32)ccccc1 | 5 | 5 | [0.14967859 0.14648438 0.33387714 0.21015626] | [0.14802163 0.22304689 0.84836274 0.26601564] | 19F NMR | 282 MHz | CDCl3 | -62.21,-71.04 | null | [(-62.21, None, None), (-71.04, None, None)] | 6 | 2 | 2 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(F)cc32)ccccc1 | 6 | 6 | [0.14912627 0.16523438 0.32089764 0.22890626] | [0.14912627 0.2419922 0.84836274 0.28339844] | 1H NMR | 500 MHz | CDCl3 | 7.52 (dd, J = 8.5, 5.0 Hz, 1H), 7.47-7.39 (m, 5H), 7.13 (dd, J = 9.0, 2.5 Hz, 1H), 7.00 (m, 1H), 6.37 (s, 1H), 5.84 (d, J = 1.0 Hz, 1H), 5.10 (d, J = 1.0 Hz, 1H), 3.60 (s, 3H), 3.46 (d, J = 13.0 Hz, 1H), 3.11 (d, J = 13.0 Hz, 1H) | null | [('dd', ['8.5Hz', '5.0Hz'], '1H', 7.52, 7.52), ('m', [], '5H', 7.47, 7.39), ('dd', ['9.0Hz', '2.5Hz'], '1H', 7.13, 7.13), ('m', [], '1H', 7.0, 7.0), ('s', [], '1H', 6.37, 6.37), ('d', ['1.0Hz'], '1H', 5.84, 5.84), ('d', ['1.0Hz'], '1H', 5.1, 5.1), ('s', [], '3H', 3.6, 3.6), ('d', ['13.0Hz'], '1H', 3.46, 3.46), ('d', ['... | 16 | 10 | 16 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(F)cc32)ccccc1 | 6 | 6 | [0.14912627 0.16523438 0.32089764 0.22890626] | [0.14912627 0.2419922 0.84836274 0.28339844] | 19F NMR | 376 MHz | CDCl3 | -71.38,-112.97 | null | [(-71.38, None, None), (-112.97, None, None)] | 4 | 2 | 2 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(Cl)cc32)ccccc1 | 7 | 7 | [0.14940243 0.16523438 0.32752546 0.22890626] | [0.14857395 0.24218752 0.84891508 0.28359376] | 1H NMR | 500 MHz | CDCl3 | 7.50 (d, J = 8.0 Hz, 1H), 7.46 (d, J = 4.5 Hz, 4H), 7.44-7.40 (m, 2H), 7.29 (dd, J = 8.0, 2.0 Hz, 1H), 6.34 (s, 1H), 5.85 (d, J = 1.0 Hz, 1H), 5.11 (d, J = 0.5 Hz, 1H), 3.60 (s, 3H), 3.47 (d, J = 13.0 Hz, 1H), 3.1 (d, J = 13.0 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 7.5, 7.5), ('d', ['4.5Hz'], '4H', 7.46, 7.46), ('m', [], '2H', 7.44, 7.4), ('dd', ['8.0Hz', '2.0Hz'], '1H', 7.29, 7.29), ('s', [], '1H', 6.34, 6.34), ('d', ['1.0Hz'], '1H', 5.85, 5.85), ('d', ['0.5Hz'], '1H', 5.11, 5.11), ('s', [], '3H', 3.6, 3.6), ('d', ['13.0Hz'], '1H', 3.47, 3.47), ('d', ['13... | 16 | 10 | 16 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(Cl)cc32)ccccc1 | 7 | 7 | [0.14940243 0.16523438 0.32752546 0.22890626] | [0.14857395 0.24218752 0.84891508 0.28359376] | 19F NMR | 376 MHz | CDCl3 | -71.26 | null | [(-71.26, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(Br)cc32)ccccc1 | 8 | 8 | [0.14967859 0.16523438 0.32752546 0.22871094] | [0.14857395 0.2419922 0.84946742 0.28378908] | 1H NMR | 500 MHz | CDCl3 | 7.56 (t, J = 1.5 Hz, 1H), 7.48-7.44 (m, 6H), 7.44-7.40 (m, 1H), 6.33 (s, 1H), 5.85 (d, J = 1.0 Hz, 1H), 5.11 (d, J = 1.0 Hz, 1H), 3.60 (s, 3H), 3.47 (d, J = 13.0 Hz, 1H), 3.10 (d, J = 13.0 Hz, 1H) | null | [('t', ['1.5Hz'], '1H', 7.56, 7.56), ('m', [], '6H', 7.48, 7.44), ('m', [], '1H', 7.44, 7.4), ('s', [], '1H', 6.33, 6.33), ('d', ['1.0Hz'], '1H', 5.85, 5.85), ('d', ['1.0Hz'], '1H', 5.11, 5.11), ('s', [], '3H', 3.6, 3.6), ('d', ['13.0Hz'], '1H', 3.47, 3.47), ('d', ['13.0Hz'], '1H', 3.1, 3.1)] | 16 | 10 | 16 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(Br)cc32)ccccc1 | 8 | 8 | [0.14967859 0.16523438 0.32752546 0.22871094] | [0.14857395 0.2419922 0.84946742 0.28378908] | 19F NMR | 376 MHz | CDCl3 | -71.23 | null | [(-71.23, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(I)cc32)ccccc1 | 9 | 9 | [0.14967859 0.16503906 0.31647907 0.22890626] | [0.14857395 0.2417969 0.84946742 0.28359376] | 1H NMR | 500 MHz | CDCl3 | 7.75 (d, J = 1.4 Hz, 1H), 7.66 (dd, J = 8.0, 1.5 Hz, 1H), 7.48-7.44 (m, 4H), 7.43-7.40 (m, 1H), 7.33 (d, J = 7.5 Hz, 1H), 6.28 (s, 1H), 5.85 (d, J = 1.0 Hz, 1H), 5.11 (s, 1H), 3.60 (s, 3H), 3.47 (d, J = 13.0 Hz, 1H), 3.09 (d, J = 13.0 Hz, 1H) | null | [('d', ['1.4Hz'], '1H', 7.75, 7.75), ('dd', ['8.0Hz', '1.5Hz'], '1H', 7.66, 7.66), ('m', [], '4H', 7.48, 7.44), ('m', [], '1H', 7.43, 7.4), ('d', ['7.5Hz'], '1H', 7.33, 7.33), ('s', [], '1H', 6.28, 6.28), ('d', ['1.0Hz'], '1H', 5.85, 5.85), ('s', [], '1H', 5.11, 5.11), ('s', [], '3H', 3.6, 3.6), ('d', ['13.0Hz'], '1H',... | 16 | 10 | 16 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc(I)cc32)ccccc1 | 9 | 9 | [0.14967859 0.16503906 0.31647907 0.22890626] | [0.14857395 0.2417969 0.84946742 0.28359376] | 19F NMR | 376 MHz | CDCl3 | -71.19 | null | [(-71.19, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | C=C(C[C@@]1(C(F)(F)F)C=C(c2ccccc2)c2cccc(C)c21)C(=O)OC | 10 | 10 | [0.1488501 0.16484376 0.3004618 0.22929689] | [0.14857395 0.2417969 0.84891508 0.28320314] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.36 (m, 5H), 7.24-7.23 (m, 2H), 7.09-7.07 (m, 1H), 6.22 (s, 1H), 5.82 (d, J = 0.4 Hz, 1H), 5.08 (s, 1H), 3.57 (s, 3H), 3.45 (d, J = 13.2 Hz, 1H), 3.37 (d, J = 13.6 Hz, 1H), 2.58 (s, 3H) | null | [('m', [], '5H', 7.46, 7.36), ('m', [], '2H', 7.24, 7.23), ('m', [], '1H', 7.09, 7.07), ('s', [], '1H', 6.22, 6.22), ('d', ['0.4Hz'], '1H', 5.82, 5.82), ('s', [], '1H', 5.08, 5.08), ('s', [], '3H', 3.57, 3.57), ('d', ['13.2Hz'], '1H', 3.45, 3.45), ('d', ['13.6Hz'], '1H', 3.37, 3.37), ('s', [], '3H', 2.58, 2.58)] | 19 | 11 | 19 |
10.1021_acs.orglett.7b02895 | C=C(C[C@@]1(C(F)(F)F)C=C(c2ccccc2)c2cccc(C)c21)C(=O)OC | 10 | 10 | [0.1488501 0.16484376 0.3004618 0.22929689] | [0.14857395 0.2417969 0.84891508 0.28320314] | 19F NMR | 376 MHz | CDCl3 | -67.05 | null | [(-67.05, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | C=C(C[C@@]1(C(F)(F)F)C=C(c2ccccc2)c2cc(C)cc(C)c21)C(=O)OC | 11 | 11 | [0.14967859 0.16503906 0.33194403 0.22910157] | [0.14802163 0.24218752 0.84725811 0.28359376] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.35 (m, 3H), 7.24-7.22 (m, 3H), 6.86 (s, 1H), 5.97 (s, 1H), 5.88 (d, J = 0.8 Hz, 1H), 5.05 (s, 1H), 3.62 (s, 3H), 3.43 (d, J = 12.8 Hz, 1H), 3.03 (d, J = 12.8 Hz, 1H), 2.37 (s, 3H), 1.85 (s, 3H) | null | [('m', [], '3H', 7.39, 7.35), ('m', [], '3H', 7.24, 7.22), ('s', [], '1H', 6.86, 6.86), ('s', [], '1H', 5.97, 5.97), ('d', ['0.8Hz'], '1H', 5.88, 5.88), ('s', [], '1H', 5.05, 5.05), ('s', [], '3H', 3.62, 3.62), ('d', ['12.8Hz'], '1H', 3.43, 3.43), ('d', ['12.8Hz'], '1H', 3.03, 3.03), ('s', [], '3H', 2.37, 2.37), ('s', ... | 21 | 11 | 21 |
10.1021_acs.orglett.7b02895 | C=C(C[C@@]1(C(F)(F)F)C=C(c2ccccc2)c2cc(C)cc(C)c21)C(=O)OC | 11 | 11 | [0.14967859 0.16503906 0.33194403 0.22910157] | [0.14802163 0.24218752 0.84725811 0.28359376] | 19F NMR | 376 MHz | CDCl3 | -71.36 | null | [(-71.36, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3cc4c(cc32)OCO4)ccccc1 | 12 | 12 | [0.1502309 0.16523438 0.33194403 0.22871094] | [0.14912627 0.2417969 0.84946742 0.28359376] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.37 (m, 5H), 7.07 (s, 1H), 6.90 (s, 1H), 6.18 (s, 1H), 6.01 (dd, J = 8.0, 1.2 Hz, 2H), 5.85 (d, J = 0.8 Hz, 1H), 5.13 (s, 1H), 3.62 (s, 3H), 3.45 (d, J = 12.8 Hz, 1H), 3.02 (d, J = 13.2 Hz, 1H) | null | [('m', [], '5H', 7.43, 7.37), ('s', [], '1H', 7.07, 7.07), ('s', [], '1H', 6.9, 6.9), ('s', [], '1H', 6.18, 6.18), ('dd', ['8.0Hz', '1.2Hz'], '2H', 6.01, 6.01), ('d', ['0.8Hz'], '1H', 5.85, 5.85), ('s', [], '1H', 5.13, 5.13), ('s', [], '3H', 3.62, 3.62), ('d', ['12.8Hz'], '1H', 3.45, 3.45), ('d', ['13.2Hz'], '1H', 3.02... | 17 | 10 | 17 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3cc4c(cc32)OCO4)ccccc1 | 12 | 12 | [0.1502309 0.16523438 0.33194403 0.22871094] | [0.14912627 0.2417969 0.84946742 0.28359376] | 19F NMR | 376 MHz | CDCl3 | -71.52 | null | [(-71.52, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | C=C(C[C@@]1(C(F)(F)F)C=C(c2ccccc2)c2cc(OC)c(OC)cc21)C(=O)OC | 13 | 13 | [0.14940243 0.16484376 0.33884802 0.22890626] | [0.14857395 0.2419922 0.84891508 0.28339844] | 1H NMR | 300 MHz | CDCl3 | 7.49-7.39 (m, 5H), 7.12 (s, 1H), 6.95 (s, 1H), 6.18 (s, 1H), 5.80 (d, J = 1.5 Hz, 1H), 5.10 (s, 1H), 3.96 (s, 3H), 3.86 (s, 3H), 3.59 (s, 3H), 3.41 (d, J = 12.9 Hz, 1H), 3.09 (d, J = 12.9 Hz, 1H) | null | [('m', [], '5H', 7.49, 7.39), ('s', [], '1H', 7.12, 7.12), ('s', [], '1H', 6.95, 6.95), ('s', [], '1H', 6.18, 6.18), ('d', ['1.5Hz'], '1H', 5.8, 5.8), ('s', [], '1H', 5.1, 5.1), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.59, 3.59), ('d', ['12.9Hz'], '1H', 3.41, 3.41), ('d', ['12.9Hz'], ... | 21 | 11 | 21 |
10.1021_acs.orglett.7b02895 | C=C(C[C@@]1(C(F)(F)F)C=C(c2ccccc2)c2cc(OC)c(OC)cc21)C(=O)OC | 13 | 13 | [0.14940243 0.16484376 0.33884802 0.22890626] | [0.14857395 0.2419922 0.84891508 0.28339844] | 19F NMR | 376 MHz | CDCl3 | -71.47 | null | [(-71.47, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@](CC(=C)C(=O)OC)(C(F)(F)F)c3c2ccc2ccccc32)ccccc1 | 14 | 14 | [0.1488501 0.16289064 0.31647907 0.23007813] | [0.14857395 0.2419922 0.84836274 0.28339844] | 1H NMR | 500 MHz | CDCl3 | 8.33 (d, J = 9.0 Hz, 1H), 7.94 (d, J = 8.0 Hz, 1H), 7.90 (d, J = 8.0 Hz, 1H), 7.65-7.61 (m, 2H), 7.54-7.46 (m, 5H), 7.44-7.41 (m, 1H), 6.46 (s, 1H), 5.62 (d, J = 1.0 Hz, 1H), 4.70 (d, J = 1.0 Hz, 1H), 3.77 (d, J = 13.0 Hz, 1H), 3.50 (s, 3H), 3.49 (d, J = 13.0 Hz, 1H) | null | [('d', ['9.0Hz'], '1H', 8.33, 8.33), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.65, 7.61), ('m', [], '5H', 7.54, 7.46), ('m', [], '1H', 7.44, 7.41), ('s', [], '1H', 6.46, 6.46), ('d', ['1.0Hz'], '1H', 5.62, 5.62), ('d', ['1.0Hz'], '1H', 4.7, 4.7), ('d', ['13.0Hz'], '1H', 3.7... | 19 | 13 | 19 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@](CC(=C)C(=O)OC)(C(F)(F)F)c3c2ccc2ccccc32)ccccc1 | 14 | 14 | [0.1488501 0.16289064 0.31647907 0.23007813] | [0.14857395 0.2419922 0.84836274 0.28339844] | 19F NMR | 376 MHz | CDCl3 | -67.61 | null | [(-67.61, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc4ccccc4c32)ccccc1 | 15 | 15 | [0.14912627 0.15996095 0.31647907 0.23281251] | [0.14857395 0.24218752 0.84891508 0.28359376] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 8.4 Hz, 1H), 7.84 (d, J = 8.4 Hz, 1H), 7.74 (d, J = 8.0 Hz, 1H), 7.54 (d, J = 8.4 Hz, 1H), 7.46-7.39 (m, 6H), 7.22-7.18(m, 1H), 6.25 (s, 1H), 5.78 (d, J = 0.8 Hz, 1H), 5.00 (s, 1H), 3.58 (d, J = 12.4 Hz, 1H), 3.57 (s, 3H), 3.21 (d, J = 12.8 Hz, 1H) | null | [('d', ['8.4Hz'], '1H', 7.88, 7.88), ('d', ['8.4Hz'], '1H', 7.84, 7.84), ('d', ['8.0Hz'], '1H', 7.74, 7.74), ('d', ['8.4Hz'], '1H', 7.54, 7.54), ('m', [], '6H', 7.46, 7.39), ('m', [], '1H', 7.22, 7.18), ('s', [], '1H', 6.25, 6.25), ('d', ['0.8Hz'], '1H', 5.78, 5.78), ('s', [], '1H', 5.0, 5.0), ('d', ['12.4Hz'], '1H', 3... | 19 | 13 | 19 |
10.1021_acs.orglett.7b02895 | c1(C2=C[C@@](CC(=C)C(=O)OC)(C(F)(F)F)c3ccc4ccccc4c32)ccccc1 | 15 | 15 | [0.14912627 0.15996095 0.31647907 0.23281251] | [0.14857395 0.24218752 0.84891508 0.28359376] | 19F NMR | 376 MHz | CDCl3 | -70.60 | null | [(-70.6, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02895 | C=C(C[C@@]1(C(F)(F)F)C=C(c2ccc(Br)cc2)c2ccccc21)C(=O)OC | 21 | 21 | [0.14940243 0.14687501 0.29742406 0.21054688] | [0.14857395 0.22285157 0.84725811 0.26582032] | 1H NMR | 500 MHz | CDCl3 | 7.66 (dd, J = 8.0, 1.0 Hz, 1H), 7.59-7.58 (m, 1H), 7.37-7.33 (m, 1H), 7.31-7.29 (m, 2H), 7.26-7.21 (m, 2H), 7.02-7.00 (m, 1H), 6.26 (s, 1H), 5.90 (d, J = 1.0 Hz, 1H), 5.13 (s, 1H), 3.62 (s, 3H), 3.48 (d, J = 13.0 Hz, 1H), 3.15 (d, J = 13.0 Hz, 1H) | null | [('dd', ['8.0Hz', '1.0Hz'], '1H', 7.66, 7.66), ('m', [], '1H', 7.59, 7.58), ('m', [], '1H', 7.37, 7.33), ('m', [], '2H', 7.31, 7.29), ('m', [], '2H', 7.26, 7.21), ('m', [], '1H', 7.02, 7.0), ('s', [], '1H', 6.26, 6.26), ('d', ['1.0Hz'], '1H', 5.9, 5.9), ('s', [], '1H', 5.13, 5.13), ('s', [], '3H', 3.62, 3.62), ('d', ['... | 16 | 10 | 16 |
10.1002_anie.202421157 | CC(=O)NC12CC3CC(CC(C3)C1)C2 | 1 | 1 | [0.12306739 0.15947266 0.19829061 0.2453125 ] | [0.12168461 0.48125 0.87834165 0.5296875 ] | 1H NMR | 400 MHz | CDCl3 | 5.14 (s, 1H, N-H), 2.06 (s, 3H), 1.98 (s, 6H), 1.89 (s, 3H), 1.66 (s, 6H) | null | [('s', [], '1H', 5.14, 5.14), ('s', [], '3H', 2.06, 2.06), ('s', [], '6H', 1.98, 1.98), ('s', [], '3H', 1.89, 1.89), ('s', [], '6H', 1.66, 1.66)] | 19 | 5 | 19 |
10.1002_anie.202421157 | CC(=O)NC12CC3CC(CC(C3)C1)C2 | 1 | 1 | [0.12306739 0.15947266 0.19829061 0.2453125 ] | [0.12168461 0.48125 0.87834165 0.5296875 ] | 13C NMR | 101 MHz | CDCl3 | 169.3, 52.0, 41.8, 36.5, 29.6, 24.9 | null | [(169.3, None, None), (52.0, None, None), (41.8, None, None), (36.5, None, None), (29.6, None, None), (24.9, None, None)] | 12 | 6 | 6 |
10.1039_c8cc09949a | CCC1CCCOC1=O | 2 | 2 | [0.64492844 0.16152344 0.71793921 0.20644531] | [0.14989332 0.25078125 0.85068606 0.56015625] | 1H NMR | 400 MHz | CDCl3 | 4.36-4.23 (m, 2H), 2.44-2.36 (m, 1H), 2.14-2.04 (m, 1H), 1.98-1.81 (m, 3H), 1.58-1.49 (m, 2H), 0.98 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 4.36, 4.23), ('m', [], '1H', 2.44, 2.36), ('m', [], '1H', 2.14, 2.04), ('m', [], '3H', 1.98, 1.81), ('m', [], '2H', 1.58, 1.49), ('t', ['7.5Hz'], '3H', 0.98, 0.98)] | 12 | 6 | 12 |
10.1039_c8cc09949a | CCC1CCCOC1=O | 2 | 2 | [0.64492844 0.16152344 0.71793921 0.20644531] | [0.14989332 0.25078125 0.85068606 0.56015625] | 13C NMR | 100 MHz | CDCl3 | 174.5, 68.4, 41.0, 24.3, 24.2, 22.1, 11.3 | null | [(174.5, None, None), (68.4, None, None), (41.0, None, None), (24.3, None, None), (24.2, None, None), (22.1, None, None), (11.3, None, None)] | 7 | 7 | 7 |
10.1039_c8cc09949a | CC[C@@]1(CC=C)CCCOC1=O | 3 | 2 | [0.20879973 0.484375 0.29785074 0.5296875 ] | [0.14878709 0.75742188 0.85068606 0.8953125 ] | 1H NMR | 400 MHz | CDCl3 | 5.84-5.69 (m, 1H), 5.16-5.09 (m, 2H), 4.31-4.28 (m, 2H), 2.54 (dd, J = 13.6, 6.7 Hz, 1H), 2.20 (dd, J = 13.6, 8.1 Hz, 1H), 1.89-1.73 (m, 5H), 1.63-1.49 (m, 1H), 0.93 (t, J = 7.5 Hz, 3H) | null | [('m', [], '1H', 5.84, 5.69), ('m', [], '2H', 5.16, 5.09), ('m', [], '2H', 4.31, 4.28), ('dd', ['13.6Hz', '6.7Hz'], '1H', 2.54, 2.54), ('dd', ['13.6Hz', '8.1Hz'], '1H', 2.2, 2.2), ('m', [], '5H', 1.89, 1.73), ('m', [], '1H', 1.63, 1.49), ('t', ['7.5Hz'], '3H', 0.93, 0.93)] | 16 | 8 | 16 |
10.1039_c8cc09949a | CC[C@@]1(CC=C)CCCOC1=O | 3 | 2 | [0.20879973 0.484375 0.29785074 0.5296875 ] | [0.14878709 0.75742188 0.85068606 0.8953125 ] | 13C NMR | 100 MHz | CDCl3 | 175.5, 133.6, 118.9, 70.1, 46.3, 43.6, 32.2, 28.6, 21.3, 8.8 | null | [(175.5, None, None), (133.6, None, None), (118.9, None, None), (70.1, None, None), (46.3, None, None), (43.6, None, None), (32.2, None, None), (28.6, None, None), (21.3, None, None), (8.8, None, None)] | 10 | 10 | 10 |
10.1039_c8cc09949a | CC[C@@]1(CCCN=[N+]=[N-])CCC(=O)n2c1cc1ccccc21 | 5 | 5 | [0.58519236 0.725 0.69581473 0.81015625] | [0.14989332 0.8609375 0.85400473 0.9015625 ] | 1H NMR | 400 MHz | CDCl3 | 8.48 (d, J = 7.8 Hz, 1H), 7.49 (d, J = 7.9 Hz, 1H), 7.33-7.23 (m, 2H), 6.32 (s, 1H), 3.29 (qt, J = 12.4, 6.5 Hz, 2H), 2.87 (t, J = 6.7 Hz, 2H), 1.99 (t, J = 6.7 Hz, 2H), 1.87-1.69 (m, 4H), 1.68-1.51 (m, 2H), 0.93 (t, J = 7.4 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 8.48, 8.48), ('d', ['7.9Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.33, 7.23), ('s', [], '1H', 6.32, 6.32), ('qt', ['12.4Hz', '6.5Hz'], '2H', 3.29, 3.29), ('t', ['6.7Hz'], '2H', 2.87, 2.87), ('t', ['6.7Hz'], '2H', 1.99, 1.99), ('m', [], '4H', 1.87, 1.69), ('m', [], '2H', 1.68, 1.51), ('t', ['7.4H... | 20 | 12 | 20 |
10.1039_c8cc09949a | CC[C@@]1(CCCN=[N+]=[N-])CCC(=O)n2c1cc1ccccc21 | 5 | 5 | [0.58519236 0.725 0.69581473 0.81015625] | [0.14989332 0.8609375 0.85400473 0.9015625 ] | 13C NMR | 101 MHz | CDCl3 | 169.1, 144.0, 135.2, 129.5, 124.2, 123.9, 119.8, 116.5, 105.1, 63.1, 37.4, 32.9, 30.3, 30.0, 29.9, 26.9, 8.0 | null | [(169.1, None, None), (144.0, None, None), (135.2, None, None), (129.5, None, None), (124.2, None, None), (123.9, None, None), (119.8, None, None), (116.5, None, None), (105.1, None, None), (63.1, None, None), (37.4, None, None), (32.9, None, None), (30.3, None, None), (30.0, None, None), (29.9, None, None), (26.9, Non... | 17 | 17 | 17 |
10.1039_c8cc09949a | CC[C@@]1(CCCNC(C)=O)CCC(=O)n2c1cc1ccccc21 | 7 | 7 | [0.64492844 0.44296875 0.75555081 0.5484375 ] | [0.14989332 0.58671875 0.85123917 0.89609375] | 1H NMR | 400 MHz | CDCl3 | 8.47 (d, J = 7.6 Hz, 1H), 7.48 (dd, J = 6.7, 1.8 Hz, 1H), 7.31-7.21 (m, 2H), 6.29 (s, 1H), 5.54 (s, 1H), 3.28-3.15 (m, 2H), 2.84 (t, J = 6.7 Hz, 2H), 1.96 (t, J = 7.0 Hz, 2H), 1.93 (s, 3H), 1.82-1.67 (m, 4H), 1.63-1.49 (m, 2H), 0.90 (t, J = 7.4 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 8.47, 8.47), ('dd', ['6.7Hz', '1.8Hz'], '1H', 7.48, 7.48), ('m', [], '2H', 7.31, 7.21), ('s', [], '1H', 6.29, 6.29), ('s', [], '1H', 5.54, 5.54), ('m', [], '2H', 3.28, 3.15), ('t', ['6.7Hz'], '2H', 2.84, 2.84), ('t', ['7.0Hz'], '2H', 1.96, 1.96), ('s', [], '3H', 1.93, 1.93), ('m', [], '4H', 1.82... | 24 | 14 | 24 |
10.1039_c8cc09949a | CC[C@@]1(CCCNC(C)=O)CCC(=O)n2c1cc1ccccc21 | 7 | 7 | [0.64492844 0.44296875 0.75555081 0.5484375 ] | [0.14989332 0.58671875 0.85123917 0.89609375] | 13C NMR | 101 MHz | CDCl3 | 170.1, 169.0, 143.8, 135.2, 129.4, 124.3, 124.0, 119.8, 116.5, 105.1, 39.9, 37.4, 34.0, 30.3, 23.0, 24.2, 23.3, 8.0 | null | [(170.1, None, None), (169.0, None, None), (143.8, None, None), (135.2, None, None), (129.4, None, None), (124.3, None, None), (124.0, None, None), (119.8, None, None), (116.5, None, None), (105.1, None, None), (39.9, None, None), (37.4, None, None), (34.0, None, None), (30.3, None, None), (23.0, None, None), (24.2, No... | 19 | 19 | 18 |
10.1021_acs.orglett.5b01247 | CCc1c(CC)[n+]2nn(CCCCCCCC)c([O-])c2c2ccccc12 | 1 | 1 | [0.13752756 0.10644532 0.30377574 0.19433596] | [0.1474693 0.23359376 0.85222902 0.52500002] | 1H NMR | 400 MHz | CDCl3 | 8.87 (d, J = 8 Hz, 1H), 7.81 (d, J = 8 Hz, 1H), 7.61 (dd, J = 7.2 Hz, J = 1.6 Hz, 1H), 7.49 (dd, J = 7.2 Hz, J = 1.6 Hz, 1H), 4.28 (t, J = 7.2 Hz, 2H), 3.17 (q, J = 7.0 Hz, 2H), 3.03 (q, J = 7.0 Hz, 2H), 1.93 (t, J = 6.8 Hz, 2H), 1.36-1.26 (m, 16H), 0.86 (t, J = 6.8 Hz, 3H) | null | [('d', ['8Hz'], '1H', 8.87, 8.87), ('d', ['8Hz'], '1H', 7.81, 7.81), ('dd', "['7.2Hz', '1.6Hz']", '1H', 7.61, 7.61), ('dd', "['7.2Hz', '1.6Hz']", '1H', 7.49, 7.49), ('t', ['7.2Hz'], '2H', 4.28, 4.28), ('q', ['7.0Hz'], '2H', 3.17, 3.17), ('q', ['7.0Hz'], '2H', 3.03, 3.03), ('t', ['6.8Hz'], '2H', 1.93, 1.93), ('m', [], '... | 31 | 16 | 31 |
10.1021_acs.orglett.5b01247 | CCc1c(CC)[n+]2nn(CCCCCCCC)c([O-])c2c2ccccc12 | 1 | 1 | [0.13752756 0.10644532 0.30377574 0.19433596] | [0.1474693 0.23359376 0.85222902 0.52500002] | 13C NMR | 100 MHz | CDCl3 | 152.7, 132.3, 128.4, 127.3, 125.5, 124.7, 124.6, 122.2, 121.0, 113.1, 43.4, 30.7, 28.1, 25.7, 21.6, 19.9, 18.8, 13.6, 13.0, 10.6 | null | [(152.7, None, None), (132.3, None, None), (128.4, None, None), (127.3, None, None), (125.5, None, None), (124.7, None, None), (124.6, None, None), (122.2, None, None), (121.0, None, None), (113.1, None, None), (43.4, None, None), (30.7, None, None), (28.1, None, None), (25.7, None, None), (21.6, None, None), (19.9, No... | 22 | 22 | 20 |
10.1021_acs.orglett.5b01247 | CCc1c(CC)[n+]2nn(CCCCCCCC)c([O-])c2c2ccc(F)cc12 | 2 | 2 | [0.15133554 0.20625001 0.32255458 0.29843752] | [0.1474693 0.34160159 0.85333365 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.87 (t, J = 7.2 Hz, 1H), 7.47 (d, J = 10.0 Hz, 1H), 7.35 (t, J = 8.4 Hz, 1H), 4.28 (t, J = 6.8 Hz, 2H), 3.16 (q, J = 7.2 Hz, 2H), 2.96 (q, J = 7.2 Hz, 2H), 1.93 (t, J = 7.2 Hz, 2H), 1.36-1.26 (m, 16H), 0.86 (t, J = 6.0 Hz, 3H) | null | [('t', ['7.2Hz'], '1H', 8.87, 8.87), ('d', ['10.0Hz'], '1H', 7.47, 7.47), ('t', ['8.4Hz'], '1H', 7.35, 7.35), ('t', ['6.8Hz'], '2H', 4.28, 4.28), ('q', ['7.2Hz'], '2H', 3.16, 3.16), ('q', ['7.2Hz'], '2H', 2.96, 2.96), ('t', ['7.2Hz'], '2H', 1.93, 1.93), ('m', [], '16H', 1.36, 1.26), ('t', ['6.0Hz'], '3H', 0.86, 0.86)] | 30 | 15 | 30 |
10.1021_acs.orglett.5b01247 | CCc1c(CC)[n+]2nn(CCCCCCCC)c([O-])c2c2ccc(F)cc12 | 2 | 2 | [0.15133554 0.20625001 0.32255458 0.29843752] | [0.1474693 0.34160159 0.85333365 0.60703127] | 13C NMR | 100 MHz | CDCl3 | 162.6, 153.5, 134.5, 128.7, 128.6, 127.6, 127.5, 124.2, 124.1, 122.5, 117.1, 116.8, 113.9, 109.1, 108.9, 44.5, 31.8, 29.1, 26.7, 22.6, 21.1, 19.9, 14.4, 14.1, 11.6 | null | [(162.6, None, None), (153.5, None, None), (134.5, None, None), (128.7, None, None), (128.6, None, None), (127.6, None, None), (127.5, None, None), (124.2, None, None), (124.1, None, None), (122.5, None, None), (117.1, None, None), (116.8, None, None), (113.9, None, None), (109.1, None, None), (108.9, None, None), (44.... | 22 | 22 | 25 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4ccccc4c3c2[O-])ccccc1 | 3 | 3 | [0.15133554 0.28281252 0.32697315 0.37148439] | [0.14802163 0.3998047 0.85057205 0.6640625 ] | 1H NMR | 400 MHz | CDCl3 | 8.87 (d, J = 8.0 Hz, 1H), 7.81 (d, J = 8.4 Hz, 1H), 7.60 (t, J = 7.2 Hz, 1H), 7.49 (t, J = 7.2 Hz, 3H), 7.35-7.27 (m, 3H), 5.47 (s, 2H), 3.14 (q, J = 7.2 Hz, 2H), 3.00 (q, J = 7.2 Hz, 2H), 1.31 (dt, J = 7.2 Hz, J = 7.2 Hz, 6H) | null | [('d', ['8.0Hz'], '1H', 8.87, 8.87), ('d', ['8.4Hz'], '1H', 7.81, 7.81), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('t', ['7.2Hz'], '3H', 7.49, 7.49), ('m', [], '3H', 7.35, 7.27), ('s', [], '2H', 5.47, 5.47), ('q', ['7.2Hz'], '2H', 3.14, 3.14), ('q', ['7.2Hz'], '2H', 3.0, 3.0), ('dt', "['7.2Hz', '7.2Hz']", '6H', 1.31, 1.31)] | 21 | 12 | 21 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4ccccc4c3c2[O-])ccccc1 | 3 | 3 | [0.15133554 0.28281252 0.32697315 0.37148439] | [0.14802163 0.3998047 0.85057205 0.6640625 ] | 13C NMR | 100 MHz | CDCl3 | 153.8, 135.9, 133.4, 129.8, 128.7, 128.5, 128.4, 127.9, 126.7, 125.7, 123.3, 122.1, 114.3, 47.9, 20.9, 19.9, 14.6, 11.6 | null | [(153.8, None, None), (135.9, None, None), (133.4, None, None), (129.8, None, None), (128.7, None, None), (128.5, None, None), (128.4, None, None), (127.9, None, None), (126.7, None, None), (125.7, None, None), (123.3, None, None), (122.1, None, None), (114.3, None, None), (47.9, None, None), (20.9, None, None), (19.9,... | 21 | 19 | 18 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4cc(Cl)ccc4c3c2[O-])ccccc1 | 3 | 3 | [0.15078323 0.70625004 0.33884802 0.80000004] | [0.1474693 0.81562504 0.85057205 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 8.80 (d, J = 8.4 Hz, 1H), 7.76 (s, 1H), 7.56 (d, J = 8.0 Hz, 1H), 7.48 (d, J = 7.2 Hz, 2H), 7.36-7.32 (m, 3H), 5.46 (s, 2H), 3.14 (q, J = 7.2 Hz, 2H), 2.96 (q, J = 7.2 Hz, 2H), 1.31 (dt, J = 5.6 Hz, J = 7.2 Hz, 6H) | null | [('d', ['8.4Hz'], '1H', 8.8, 8.8), ('s', [], '1H', 7.76, 7.76), ('d', ['8.0Hz'], '1H', 7.56, 7.56), ('d', ['7.2Hz'], '2H', 7.48, 7.48), ('m', [], '3H', 7.36, 7.32), ('s', [], '2H', 5.46, 5.46), ('q', ['7.2Hz'], '2H', 3.14, 3.14), ('q', ['7.2Hz'], '2H', 2.96, 2.96), ('dt', "['5.6Hz', '7.2Hz']", '6H', 1.31, 1.31)] | 20 | 11 | 20 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4cc(Cl)ccc4c3c2[O-])ccccc1 | 3 | 3 | [0.15078323 0.70625004 0.33884802 0.80000004] | [0.1474693 0.81562504 0.85057205 0.88750003] | 13C NMR | 100 MHz | CDCl3 | 153.7, 135.7, 134.6, 132.5, 128.9, 128.7, 128.5, 128.0, 127.0, 124.1, 123.4, 123.0, 48.0, 20.9, 19.9, 14.5, 11.5 | null | [(153.7, None, None), (135.7, None, None), (134.6, None, None), (132.5, None, None), (128.9, None, None), (128.7, None, None), (128.5, None, None), (128.0, None, None), (127.0, None, None), (124.1, None, None), (123.4, None, None), (123.0, None, None), (48.0, None, None), (20.9, None, None), (19.9, None, None), (14.5, ... | 21 | 19 | 17 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4cc(F)ccc4c3c2[O-])ccccc1 | 4 | 4 | [0.15216403 0.30039065 0.32945857 0.39257816] | [0.1474693 0.42031251 0.85057205 0.6640625 ] | 1H NMR | 400 MHz | CDCl3 | 8.88 (dd, J = 2.0 Hz, J = 6.4 Hz, 1H), 7.49-7.28 (m, 7H), 5.46 (s, 2H), 3.15 (q, J = 7.6 Hz, 2H), 2.95 (q, J = 7.6 Hz, 2H), 1.31 (dt, J = 2.4 Hz, J = 7.6 Hz, 6H) | null | [('dd', "['2.0Hz', '6.4Hz']", '1H', 8.88, 8.88), ('m', [], '7H', 7.49, 7.28), ('s', [], '2H', 5.46, 5.46), ('q', ['7.6Hz'], '2H', 3.15, 3.15), ('q', ['7.6Hz'], '2H', 2.95, 2.95), ('dt', "['2.4Hz', '7.6Hz']", '6H', 1.31, 1.31)] | 20 | 11 | 20 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4cc(F)ccc4c3c2[O-])ccccc1 | 4 | 4 | [0.15216403 0.30039065 0.32945857 0.39257816] | [0.1474693 0.42031251 0.85057205 0.6640625 ] | 13C NMR | 100 MHz | CDCl3 | 153.5, 135.8, 134.6, 129.1, 128.7, 128.5, 128.0, 127.6, 124.3, 124.2, 122.4, 117.2, 116.9, 114.0, 109.2, 108.9, 48.0, 21.1, 19.9, 14.4, 11.5 | null | [(153.5, None, None), (135.8, None, None), (134.6, None, None), (129.1, None, None), (128.7, None, None), (128.5, None, None), (128.0, None, None), (127.6, None, None), (124.3, None, None), (124.2, None, None), (122.4, None, None), (117.2, None, None), (116.9, None, None), (114.0, None, None), (109.2, None, None), (108... | 21 | 19 | 21 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4cc(C)ccc4c3c2[O-])ccccc1 | 4 | 4 | [0.15105939 0.70742189 0.34354273 0.7996094 ] | [0.1474693 0.81562504 0.85057205 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 8.76 (d, J = 8.0 Hz, 1H), 7.59 (s, 1H), 7.48 (d, J = 7.6 Hz, 2H), 7.44 (d, J = 8.0 Hz, 1H), 7.35 (s, 1H), 7.33 (d, J = 7.6 Hz, 2H), 5.45 (s, 2H), 3.13 (q, J = 7.2 Hz, 2H), 2.99 (q, J = 7.2 Hz, 2H), 2.52 (s, 3H), 1.31 (q, J = 8.0 Hz, 6H) | null | [('d', ['8.0Hz'], '1H', 8.76, 8.76), ('s', [], '1H', 7.59, 7.59), ('d', ['7.6Hz'], '2H', 7.48, 7.48), ('d', ['8.0Hz'], '1H', 7.44, 7.44), ('s', [], '1H', 7.35, 7.35), ('d', ['7.6Hz'], '2H', 7.33, 7.33), ('s', [], '2H', 5.45, 5.45), ('q', ['7.2Hz'], '2H', 3.13, 3.13), ('q', ['7.2Hz'], '2H', 2.99, 2.99), ('s', [], '3H', ... | 23 | 12 | 23 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4cc(C)ccc4c3c2[O-])ccccc1 | 4 | 4 | [0.15105939 0.70742189 0.34354273 0.7996094 ] | [0.1474693 0.81562504 0.85057205 0.88750003] | 13C NMR | 100 MHz | CDCl3 | 148.6, 136.6, 136.1, 133.4, 129.9, 129.5, 128.6, 128.4, 127.9, 125.8, 125.7, 123.1, 122.0, 115.9, 114.6, 47.9, 22.1, 20.8, 19.9, 14.6, 11.6 | null | [(148.6, None, None), (136.6, None, None), (136.1, None, None), (133.4, None, None), (129.9, None, None), (129.5, None, None), (128.6, None, None), (128.4, None, None), (127.9, None, None), (125.8, None, None), (125.7, None, None), (123.1, None, None), (122.0, None, None), (115.9, None, None), (114.6, None, None), (47.... | 22 | 20 | 21 |
10.1021_acs.orglett.5b01247 | c1(CCn2n[n+]3c(CC)c(CC)c4ccccc4c3c2[O-])ccccc1 | 5 | 5 | [0.15188787 0.33789066 0.34878978 0.42578129] | [0.1474693 0.45507816 0.85443828 0.74648439] | 1H NMR | 400 MHz | CDCl3 | 8.83 (d, J = 8.0 Hz, 1H), 7.79 (d, J = 8.0 Hz, 1H), 7.59 (t, J = 6.8 Hz, 1H), 7.46 (t, J = 6.8 Hz, 1H), 7.19 (m, 5H), 4.52 (s, 2H), 3.23 (t, J = 7.2 Hz, 2H), 3.08 (q, J = 7.2 Hz, 2H), 2.97 (q, J = 7.2 Hz, 2H), 1.29 (t, J = 7.6 Hz, 3H), 1.21 (t, J = 7.6 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 8.83, 8.83), ('d', ['8.0Hz'], '1H', 7.79, 7.79), ('t', ['6.8Hz'], '1H', 7.59, 7.59), ('t', ['6.8Hz'], '1H', 7.46, 7.46), ('m', [], '5H', 7.19, 7.19), ('s', [], '2H', 4.52, 4.52), ('t', ['7.2Hz'], '2H', 3.23, 3.23), ('q', ['7.2Hz'], '2H', 3.08, 3.08), ('q', ['7.2Hz'], '2H', 2.97, 2.97), ('t', ['7... | 23 | 13 | 23 |
10.1021_acs.orglett.5b01247 | c1(CCn2n[n+]3c(CC)c(CC)c4ccccc4c3c2[O-])ccccc1 | 5 | 5 | [0.15188787 0.33789066 0.34878978 0.42578129] | [0.1474693 0.45507816 0.85443828 0.74648439] | 13C NMR | 100 MHz | CDCl3 | 153.6, 137.9, 133.5, 129.6, 128.8, 128.6, 128.4, 126.6, 125.7, 123.3, 122.0, 45.6, 35.2, 20.9, 19.8, 14.6, 11.5 | null | [(153.6, None, None), (137.9, None, None), (133.5, None, None), (129.6, None, None), (128.8, None, None), (128.6, None, None), (128.4, None, None), (126.6, None, None), (125.7, None, None), (123.3, None, None), (122.0, None, None), (45.6, None, None), (35.2, None, None), (20.9, None, None), (19.8, None, None), (14.6, N... | 22 | 20 | 17 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4ccc(C)cc4c3c2[O-])ccccc1 | 6 | 6 | [0.15133554 0.0966797 0.32669698 0.20585939] | [0.1474693 0.23476564 0.85388599 0.49687503] | 1H NMR | 400 MHz | CDCl3 | 8.69 (s, 1H), 7.70 (d, J = 8.4 Hz, 1H), 7.49 (d, J = 7.6 Hz, 2H), 7.35-7.27 (m, 4H), 5.46 (s, 2H), 3.12 (q, J = 7.2 Hz, 2H), 2.97 (q, J = 7.2 Hz, 2H), 2.52 (s, 3H), 1.32-1.28 (m, 6H) | null | [('s', [], '1H', 8.69, 8.69), ('d', ['8.4Hz'], '1H', 7.7, 7.7), ('d', ['7.6Hz'], '2H', 7.49, 7.49), ('m', [], '4H', 7.35, 7.27), ('s', [], '2H', 5.46, 5.46), ('q', ['7.2Hz'], '2H', 3.12, 3.12), ('q', ['7.2Hz'], '2H', 2.97, 2.97), ('s', [], '3H', 2.52, 2.52), ('m', [], '6H', 1.32, 1.28)] | 23 | 12 | 23 |
10.1021_acs.orglett.5b01247 | c1(Cn2n[n+]3c(CC)c(CC)c4ccc(C)cc4c3c2[O-])ccccc1 | 6 | 6 | [0.15133554 0.0966797 0.32669698 0.20585939] | [0.1474693 0.23476564 0.85388599 0.49687503] | 13C NMR | 100 MHz | CDCl3 | 153.8, 138.8, 136.0, 132.5, 129.8, 128.7, 128.5, 128.3, 127.9, 125.7, 123.5, 123.2, 121.7, 114.1, 47.9, 21.5, 20.9, 19.8, 14.6, 11.6 | null | [(153.8, None, None), (138.8, None, None), (136.0, None, None), (132.5, None, None), (129.8, None, None), (128.7, None, None), (128.5, None, None), (128.3, None, None), (127.9, None, None), (125.7, None, None), (123.5, None, None), (123.2, None, None), (121.7, None, None), (114.1, None, None), (47.9, None, None), (21.5... | 22 | 20 | 20 |
10.1021_acs.orglett.5b01247 | CCc1c(CC)[n+]2nn(Cc3cccc(C)c3)c([O-])c2c2ccccc12 | 6 | 6 | [0.15188787 0.54140626 0.3882806 0.63046881] | [0.14802163 0.65000006 0.85057205 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 8.80 (d, J = 8.0 Hz, 1H), 7.73 (d, J = 8.0 Hz, 1H), 7.52 (t, J = 7.2 Hz, 1H), 7.41 (t, J = 7.2 Hz, 1H), 7.22-7.12 (m, 3H), 7.01 (d, J = 7.2 Hz, 1H), 5.35 (s, 2H), 3.06 (q, J = 7.6 Hz, 2H), 2.92 (q, J = 7.6 Hz, 2H), 2.25 (s, 3H), 1.26-1.21(m, 6H) | null | [('d', ['8.0Hz'], '1H', 8.8, 8.8), ('d', ['8.0Hz'], '1H', 7.73, 7.73), ('t', ['7.2Hz'], '1H', 7.52, 7.52), ('t', ['7.2Hz'], '1H', 7.41, 7.41), ('m', [], '3H', 7.22, 7.12), ('d', ['7.2Hz'], '1H', 7.01, 7.01), ('s', [], '2H', 5.35, 5.35), ('q', ['7.6Hz'], '2H', 3.06, 3.06), ('q', ['7.6Hz'], '2H', 2.92, 2.92), ('s', [], '... | 23 | 14 | 23 |
10.1021_acs.orglett.5b01247 | CCc1c(CC)[n+]2nn(Cc3cccc(C)c3)c([O-])c2c2ccccc12 | 6 | 6 | [0.15188787 0.54140626 0.3882806 0.63046881] | [0.14802163 0.65000006 0.85057205 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 153.8, 138.4, 135.9, 133.4, 129.7, 129.1, 128.7, 128.6, 128.4, 126.6, 125.8, 125.7, 125.5, 123.3, 122.0, 114.2, 47.9, 21.4, 20.9, 19.9, 14.6, 11.6 | null | [(153.8, None, None), (138.4, None, None), (135.9, None, None), (133.4, None, None), (129.7, None, None), (129.1, None, None), (128.7, None, None), (128.6, None, None), (128.4, None, None), (126.6, None, None), (125.8, None, None), (125.7, None, None), (125.5, None, None), (123.3, None, None), (122.0, None, None), (114... | 22 | 22 | 22 |
10.1021_acs.orglett.5b01247 | Cc1c(C)[n+]2nn(CCCCCCCC)c([O-])c2c2ccc(F)cc12 | 7 | 7 | [0.15050707 0.17119142 0.32200227 0.25937502] | [0.14691699 0.30937503 0.85278131 0.57890628] | 1H NMR | 400 MHz | CDCl3 | 8.78 (dd, J = 6.4 Hz, J = 2.0 Hz, 1H), 7.36 (d, J = 10.0 Hz, 1H), 7.29 (t, J = 7.6 Hz, 1H), 4.21 (t, J = 7.2 Hz, 2H), 2.60 (s, 3H), 2.46 (s, 3H), 1.87 (t, J = 6.8 Hz, 2H), 1.33-1.19 (m, 10H), 0.80 (t, J = 6.8 Hz, 3H) | null | [('dd', "['6.4Hz', '2.0Hz']", '1H', 8.78, 8.78), ('d', ['10.0Hz'], '1H', 7.36, 7.36), ('t', ['7.6Hz'], '1H', 7.29, 7.29), ('t', ['7.2Hz'], '2H', 4.21, 4.21), ('s', [], '3H', 2.6, 2.6), ('s', [], '3H', 2.46, 2.46), ('t', ['6.8Hz'], '2H', 1.87, 1.87), ('m', [], '10H', 1.33, 1.19), ('t', ['6.8Hz'], '3H', 0.8, 0.8)] | 26 | 13 | 26 |
10.1021_acs.orglett.5b01247 | Cc1c(C)[n+]2nn(CCCCCCCC)c([O-])c2c2ccc(F)cc12 | 7 | 7 | [0.15050707 0.17119142 0.32200227 0.25937502] | [0.14691699 0.30937503 0.85278131 0.57890628] | 13C NMR | 100 MHz | CDCl3 | 159.0, 128.5,127.5, 123.1, 123.0, 122.3, 122.2, 115.9, 115.7, 108.1, 107.9, 43.4, 30.7, 28.3, 28.2, 28.1, 25.7, 21.6, 13.4, 13.0, 11.9 | null | [(159.0, None, None), (128.5, None, None), (127.5, None, None), (123.1, None, None), (123.0, None, None), (122.3, None, None), (122.2, None, None), (115.9, None, None), (115.7, None, None), (108.1, None, None), (107.9, None, None), (43.4, None, None), (30.7, None, None), (28.3, None, None), (28.2, None, None), (28.1, N... | 20 | 20 | 21 |
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