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_anie.202315269 | O(c1ccc2c(-c3ccc(Cl)cc3)cc3ccc(C(C)(C)C)cc3c2c1)C | 26 | 26 | [0.68156227 0.66015625 0.84394423 0.73359379] | [0.14802163 0.75312504 0.84836274 0.89531253] | 1H NMR | 600 MHz | CDCl3 | 8.61-8.59 (m, 1H), 8.17 (d, J = 2.6 Hz, 1H), 7.82 (d, J = 8.4 Hz, 1H), 7.78 (d, J = 9.0 Hz, 1H), 7.70 (dd, J = 8.4, 1.8 Hz, 1H), 7.49 (s, 1H), 7.48-7.44 (m, 4H), 7.18 (dd, J = 9.0, 2.6 Hz, 1H), 4.05 (s, 3H), 1.51 (s, 9H) | null | [('m', [], '1H', 8.61, 8.59), ('d', ['2.6Hz'], '1H', 8.17, 8.17), ('d', ['8.4Hz'], '1H', 7.82, 7.82), ('d', ['9.0Hz'], '1H', 7.78, 7.78), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.7, 7.7), ('s', [], '1H', 7.49, 7.49), ('m', [], '4H', 7.48, 7.44), ('dd', ['9.0Hz', '2.6Hz'], '1H', 7.18, 7.18), ('s', [], '3H', 4.05, 4.05), ('s',... | 23 | 11 | 23 |
10.1002_anie.202315269 | O(c1ccc2c(-c3ccc(Cl)cc3)cc3ccc(C(C)(C)C)cc3c2c1)C | 26 | 26 | [0.68156227 0.66015625 0.84394423 0.73359379] | [0.14802163 0.75312504 0.84836274 0.89531253] | 13C NMR | 151 MHz | CDCl3 | 158.3, 149.4, 139.7, 136.8, 133.3, 132.4, 131.5, 129.9, 129.2, 128.6, 128.5, 128.3, 125.8, 125.6, 125.1, 118.3, 115.6, 105.1, 55.7, 35.4, 31.7 | null | [(158.3, None, None), (149.4, None, None), (139.7, None, None), (136.8, None, None), (133.3, None, None), (132.4, None, None), (131.5, None, None), (129.9, None, None), (129.2, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (125.8, None, None), (125.6, None, None), (125.1, None, None), (118... | 25 | 21 | 21 |
10.1002_anie.202315269 | C(c1ccc(-c2cc3ccc(C(C)(C)C)cc3c3cc(OC)ccc23)cc1)(F)(F)F | 27 | 27 | [0.67327748 0.26250001 0.84339189 0.33750002] | [0.14802163 0.35644535 0.85167668 0.609375 ] | 1H NMR | 600 MHz | CDCl3 | 8.62-8.60 (m, 1H), 8.19 (d, J = 2.6 Hz, 1H), 7.83 (d, J = 8.3 Hz, 1H), 7.76 (dd, J = 9.7, 8.4 Hz, 3H), 7.72 (dd, J = 8.4, 1.8 Hz, 1H), 7.65-7.63 (m, 2H), 7.51 (s, 1H), 7.19 (dd, J = 9.0, 2.5 Hz, 1H), 4.06 (s, 3H), 1.52 (s, 9H) | null | [('m', [], '1H', 8.62, 8.6), ('d', ['2.6Hz'], '1H', 8.19, 8.19), ('d', ['8.3Hz'], '1H', 7.83, 7.83), ('dd', ['9.7Hz', '8.4Hz'], '3H', 7.76, 7.76), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.72, 7.72), ('m', [], '2H', 7.65, 7.63), ('s', [], '1H', 7.51, 7.51), ('dd', ['9.0Hz', '2.5Hz'], '1H', 7.19, 7.19), ('s', [], '3H', 4.06, 4... | 23 | 11 | 23 |
10.1002_anie.202315269 | C(c1ccc(-c2cc3ccc(C(C)(C)C)cc3c3cc(OC)ccc23)cc1)(F)(F)F | 27 | 27 | [0.67327748 0.26250001 0.84339189 0.33750002] | [0.14802163 0.35644535 0.85167668 0.609375 ] | 13C NMR | 151 MHz | CDCl3 | 158.2, 149.5, 144.9, 136.5, 132.4, 130.4, 129.7, 129.4 (q, J = 32.6 Hz), 129.2, 128.5, 128.1, 125.6, 125.4, 125.3 (q, J = 3.0 Hz), 125.2, 124.4 (q, J = 273.3 Hz), 118.2, 115.7, 105.0, 55.6, 35.3, 31.6 | null | [(158.2, None, None), (149.5, None, None), (144.9, None, None), (136.5, None, None), (132.4, None, None), (130.4, None, None), (129.7, None, None), (129.4, 'q', 32.6), (129.2, None, None), (128.5, None, None), (128.1, None, None), (125.6, None, None), (125.4, None, None), (125.3, 'q', 3.0), (125.2, None, None), (124.4,... | 26 | 22 | 22 |
10.1002_anie.202315269 | C(C)(C)(C)C1C=C2C(C=C(C3C2=CC=CC=3)C2C(C)=CC(C)=CC=2C)=CC=1 | 27 | 27 | [0.67769604 0.67812501 0.84449651 0.75234376] | [0.1474693 0.77109381 0.84891508 0.89609381] | 1H NMR | 600 MHz | CDCl3 | 8.82 (d, J = 8.3 Hz, 1H), 8.77-8.77 (m, 1H), 7.84 (d, J = 8.3 Hz, 1H), 7.74-7.72 (m, 1H), 7.67-7.64 (m, 1H), 7.53 (s, 1H), 7.48-7.45 (m, 1H), 7.42 (dd, J = 8.2, 1.5 Hz, 1H), 7.04 (s, 2H), 2.42 (s, 3H), 1.94 (s, 6H), 1.54 (s, 9H) | null | [('d', ['8.3Hz'], '1H', 8.82, 8.82), ('m', [], '1H', 8.77, 8.77), ('d', ['8.3Hz'], '1H', 7.84, 7.84), ('m', [], '1H', 7.74, 7.72), ('m', [], '1H', 7.67, 7.64), ('s', [], '1H', 7.53, 7.53), ('m', [], '1H', 7.48, 7.45), ('dd', ['8.2Hz', '1.5Hz'], '1H', 7.42, 7.42), ('s', [], '2H', 7.04, 7.04), ('s', [], '3H', 2.42, 2.42)... | 28 | 12 | 28 |
10.1002_anie.202315269 | C(C)(C)(C)C1C=C2C(C=C(C3C2=CC=CC=3)C2C(C)=CC(C)=CC=2C)=CC=1 | 27 | 27 | [0.67769604 0.67812501 0.84449651 0.75234376] | [0.1474693 0.77109381 0.84891508 0.89609381] | 13C NMR | 151 MHz | CDCl3 | 149.3, 137.2, 137.0, 136.9, 136.8, 131.6, 130.8, 130.0, 129.7, 128.4, 128.2, 127.0, 126.7, 126.4, 126.3, 125.2, 122.9, 118.3, 35.4, 31.7, 21.3, 20.4 | null | [(149.3, None, None), (137.2, None, None), (137.0, None, None), (136.9, None, None), (136.8, None, None), (131.6, None, None), (130.8, None, None), (130.0, None, None), (129.7, None, None), (128.4, None, None), (128.2, None, None), (127.0, None, None), (126.7, None, None), (126.4, None, None), (126.3, None, None), (125... | 27 | 22 | 22 |
10.1002_anie.202315269 | C(C)(C)(C)C1C=C2C(C=C(C3C2=CC=CC=3)C2C(C)=CC=CC=2)=CC=1 | 28 | 28 | [0.70807361 0.30058595 0.84504885 0.37050783] | [0.14691699 0.39414065 0.84836274 0.5730469 ] | 1H NMR | 600 MHz | CDCl3 | 8.82 (d, J = 8.0 Hz, 1H), 8.76 (d, J = 1.8 Hz, 1H), 7.85 (d, J = 8.3 Hz, 1H), 7.73 (dd, J = 8.3, 1.9 Hz, 1H), 7.66 (ddd, J = 8.3, 5.8, 2.4 Hz, 1H), 7.60 (s, 1H), 7.51-7.47 (m, 2H), 7.41-7.35 (m, 2H), 7.35-7.31 (m, 2H), 2.07 (s, 3H), 1.54 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 8.82, 8.82), ('d', ['1.8Hz'], '1H', 8.76, 8.76), ('d', ['8.3Hz'], '1H', 7.85, 7.85), ('dd', ['8.3Hz', '1.9Hz'], '1H', 7.73, 7.73), ('ddd', ['8.3Hz', '5.8Hz', '2.4Hz'], '1H', 7.66, 7.66), ('s', [], '1H', 7.6, 7.6), ('m', [], '2H', 7.51, 7.47), ('m', [], '2H', 7.41, 7.35), ('m', [], '2H', 7.35, 7.... | 24 | 14 | 24 |
10.1002_anie.202315269 | C(C)(C)(C)C1C=C2C(C=C(C3C2=CC=CC=3)C2C(C)=CC=CC=2)=CC=1 | 28 | 28 | [0.70807361 0.30058595 0.84504885 0.37050783] | [0.14691699 0.39414065 0.84836274 0.5730469 ] | 13C NMR | 151 MHz | CDCl3 | 149.5, 140.5, 137.9, 137.2, 131.7, 130.6, 130.6, 130.0, 129.7, 129.7, 128.4, 127.8, 127.0, 126.9, 126.5, 126.3, 125.8, 125.3, 122.8, 118.3, 35.4, 31.7, 20.2 | null | [(149.5, None, None), (140.5, None, None), (137.9, None, None), (137.2, None, None), (131.7, None, None), (130.6, None, None), (130.6, None, None), (130.0, None, None), (129.7, None, None), (129.7, None, None), (128.4, None, None), (127.8, None, None), (127.0, None, None), (126.9, None, None), (126.5, None, None), (126... | 25 | 23 | 23 |
10.1002_anie.202315269 | CC1C=CC(/C(/C2C=CC(C)=CC=2)=C/C2C=CC(C(C)(C)C)=CC=2)=CC=1 | 28 | 28 | [0.69813185 0.78828129 0.84394423 0.85234378] | [0.14857395 0.88281257 0.84836274 0.89531253] | 1H NMR | 600 MHz | CDCl3 | 7.23-7.20 (m, 2H), 7.18-7.15 (m, 4H), 7.13-7.10 (m, 4H), 7.00-6.97 (m, 2H), 6.89 (s, 1H), 2.41 (s, 3H), 2.35 (s, 3H), 1.27 (s, 9H) | null | [('m', [], '2H', 7.23, 7.2), ('m', [], '4H', 7.18, 7.15), ('m', [], '4H', 7.13, 7.1), ('m', [], '2H', 7.0, 6.97), ('s', [], '1H', 6.89, 6.89), ('s', [], '3H', 2.41, 2.41), ('s', [], '3H', 2.35, 2.35), ('s', [], '9H', 1.27, 1.27)] | 28 | 7 | 28 |
10.1002_anie.202315269 | CC1C=CC(/C(/C2C=CC(C)=CC=2)=C/C2C=CC(C(C)(C)C)=CC=2)=CC=1 | 28 | 28 | [0.69813185 0.78828129 0.84394423 0.85234378] | [0.14857395 0.88281257 0.84836274 0.89531253] | 13C NMR | 151 MHz | CDCl3 | 149.7, 141.6, 141.2, 137.9, 137.2, 137.0, 134.8, 130.3, 129.5, 129.3, 129.0, 127.5, 127.1, 125.1, 34.6, 31.4, 21.5, 21.3 | null | [(149.7, None, None), (141.6, None, None), (141.2, None, None), (137.9, None, None), (137.2, None, None), (137.0, None, None), (134.8, None, None), (130.3, None, None), (129.5, None, None), (129.3, None, None), (129.0, None, None), (127.5, None, None), (127.1, None, None), (125.1, None, None), (34.6, None, None), (31.4... | 26 | 13 | 18 |
10.1002_anie.202315269 | C(C)(C)(C)C1C=CC(C2C(F)(F)OC2(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1 | 29 | 29 | [0.67824838 0.37832033 0.81301431 0.46562503] | [0.1474693 0.48632816 0.84781045 0.61054692] | 1H NMR | 600 MHz | CDCl3 | 7.50-7.48 (m, 2H), 7.41-7.37 (m, 2H), 7.33-7.29 (m, 1H), 7.21-7.16 (m, 5H), 7.15-7.11 (m, 2H), 6.92-6.89 (m, 2H), 5.01 (dd, J = 10.2, 8.8 Hz, 1H), 1.26 (s, 9H) | null | [('m', [], '2H', 7.5, 7.48), ('m', [], '2H', 7.41, 7.37), ('m', [], '1H', 7.33, 7.29), ('m', [], '5H', 7.21, 7.16), ('m', [], '2H', 7.15, 7.11), ('m', [], '2H', 6.92, 6.89), ('dd', ['10.2Hz', '8.8Hz'], '1H', 5.01, 5.01), ('s', [], '9H', 1.26, 1.26)] | 24 | 7 | 24 |
10.1002_anie.202315269 | C(C)(C)(C)C1C=CC(C2C(F)(F)OC2(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1 | 29 | 29 | [0.67824838 0.37832033 0.81301431 0.46562503] | [0.1474693 0.48632816 0.84781045 0.61054692] | 13C NMR | 151 MHz | CDCl3 | 151.6, 144.6 (d, J = 6.2 Hz), 138.8 (d, J = 5.9 Hz), 130.3 (d, J = 2.4 Hz), 128.7, 128.0, 127.9, 127.6, 127.3, 126.5, 125.2, 125.1, 123.7 (dd, J = 289.2, 288.2 Hz), 85.5 (d, J = 6.6 Hz), 61.3 (t, J = 24.9 Hz), 34.6, 31.3 | null | [(151.6, None, None), (144.6, 'd', 6.2), (138.8, 'd', 5.9), (130.3, 'd', 2.4), (128.7, None, None), (128.0, None, None), (127.9, None, None), (127.6, None, None), (127.3, None, None), (126.5, None, None), (125.2, None, None), (125.1, None, None), (123.7, 'dd', [289.2, 288.2]), (85.5, 'd', 6.6), (61.3, 't', 24.9), (34.6... | 25 | 13 | 17 |
10.1002_anie.202315269 | C(C)(C)(C)C1C=CC(C2C(F)(F)OC2(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1 | 29 | 29 | [0.67824838 0.37832033 0.81301431 0.46562503] | [0.1474693 0.48632816 0.84781045 0.61054692] | 19F NMR | 565 MHz | CDCl3 | -53.0 (dd, J = 104.8, 8.7 Hz, 1F),-67.8 (dd, J = 105.1, 10.2 Hz, 1F) | null | [([-53.0, -53.0], 'dd', ['104.8Hz', '8.7Hz']), ([-67.8, -67.8], 'dd', ['105.1Hz', '10.2Hz'])] | 2 | 1 | 2 |
10.1002_anie.202315269 | c1(CCCn2cc(-c3ccc(C(=O)c4ccccc4)cc3)nn2)ccccc1 | 30 | 30 | [0.62633032 0.20605471 0.84504885 0.27832033] | [0.14691699 0.29375001 0.84836274 0.45468752] | 1H NMR | 600 MHz | CDCl3 | 7.97-7.94 (m, 2H), 7.90-7.87 (m, 2H), 7.83-7.82 (m, 2H), 7.82-7.81 (m, 1H), 7.62-7.58 (m, 1H), 7.52-7.48 (m, 2H), 7.33-7.30 (m, 2H), 7.24-7.19 (m, 3H), 4.43 (t, J = 7.1 Hz, 2H), 2.72 (t, J = 7.5 Hz, 2H), 2.33 (p, J = 7.3 Hz, 2H) | null | [('m', [], '2H', 7.97, 7.94), ('m', [], '2H', 7.9, 7.87), ('m', [], '2H', 7.83, 7.82), ('m', [], '1H', 7.82, 7.81), ('m', [], '1H', 7.62, 7.58), ('m', [], '2H', 7.52, 7.48), ('m', [], '2H', 7.33, 7.3), ('m', [], '3H', 7.24, 7.19), ('t', ['7.1Hz'], '2H', 4.43, 4.43), ('t', ['7.5Hz'], '2H', 2.72, 2.72), ('p', ['7.3Hz'], ... | 21 | 12 | 21 |
10.1002_anie.202315269 | c1(CCCn2cc(-c3ccc(C(=O)c4ccccc4)cc3)nn2)ccccc1 | 30 | 30 | [0.62633032 0.20605471 0.84504885 0.27832033] | [0.14691699 0.29375001 0.84836274 0.45468752] | 13C NMR | 151 MHz | CDCl3 | 196.3, 146.8, 140.1, 137.8, 137.0, 134.7, 132.6, 131.0, 130.1, 128.8, 128.6, 128.5, 126.6, 125.5, 120.6, 49.8, 32.6, 31.8 | null | [(196.3, None, None), (146.8, None, None), (140.1, None, None), (137.8, None, None), (137.0, None, None), (134.7, None, None), (132.6, None, None), (131.0, None, None), (130.1, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (126.6, None, None), (125.5, None, None), (120.6, None, None), (49.... | 24 | 18 | 18 |
10.1002_anie.202315269 | c1(CCCn2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nn2)ccccc1 | 30 | 30 | [0.65726023 0.63242193 0.84504885 0.71445318] | [0.1474693 0.72773442 0.84836274 0.90625007] | 1H NMR | 600 MHz | CDCl3 | 8.79 (dd, J = 8.4, 1.2 Hz, 1H), 8.74 (d, J = 8.2 Hz, 1H), 8.00-7.98 (m, 2H), 7.96 (dd, J = 8.3, 1.3 Hz, 1H), 7.91 (dd, J = 7.9, 1.4 Hz, 1H), 7.81 (s, 1H), 7.72 (s, 1H), 7.70-7.67 (m, 2H), 7.64-7.62 (m, 3H), 7.57-7.54 (m, 1H), 7.33 (dd, J = 8.3, 6.9 Hz, 2H), 7.26-7.22 (m, 3H), 4.46 (t, J = 7.1 Hz, 2H), 2.74 (t, J = 7.5 ... | null | [('dd', ['8.4Hz', '1.2Hz'], '1H', 8.79, 8.79), ('d', ['8.2Hz'], '1H', 8.74, 8.74), ('m', [], '2H', 8.0, 7.98), ('dd', ['8.3Hz', '1.3Hz'], '1H', 7.96, 7.96), ('dd', ['7.9Hz', '1.4Hz'], '1H', 7.91, 7.91), ('s', [], '1H', 7.81, 7.81), ('s', [], '1H', 7.72, 7.72), ('m', [], '2H', 7.7, 7.67), ('m', [], '3H', 7.64, 7.62), ('... | 25 | 18 | 25 |
10.1002_anie.202315269 | c1(CCCn2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nn2)ccccc1 | 30 | 30 | [0.65726023 0.63242193 0.84504885 0.71445318] | [0.1474693 0.72773442 0.84836274 0.90625007] | 13C NMR | 151 MHz | CDCl3 | 147.7, 140.8, 140.3, 138.4, 131.7, 131.1, 130.8, 130.7, 130.1, 129.9, 128.8, 128.8, 128.6, 127.7, 127.0, 127.0, 126.8, 126.7, 126.7, 126.6, 125.8, 123.1, 122.7, 119.8, 49.8, 32.7, 31.9 | null | [(147.7, None, None), (140.8, None, None), (140.3, None, None), (138.4, None, None), (131.7, None, None), (131.1, None, None), (130.8, None, None), (130.7, None, None), (130.1, None, None), (129.9, None, None), (128.8, None, None), (128.8, None, None), (128.6, None, None), (127.7, None, None), (127.0, None, None), (127... | 31 | 27 | 27 |
10.1002_anie.202315269 | Cc1ccc(-c2cc3ccc(OCc4cn(CCCc5ccccc5)nn4)cc3c3c2ccc(C)c3)cc1 | 31 | 31 | [0.59981898 0.30585938 0.84504885 0.38789063] | [0.14691699 0.41250001 0.84836274 0.55468754] | 1H NMR | 600 MHz | CDCl3 | 8.44 (s, 1H), 8.21-8.17 (m, 1H), 7.84-7.76 (m, 2H), 7.61 (s, 1H), 7.53 (s, 1H), 7.43-7.38 (m, 2H), 7.36-7.32 (m, 1H), 7.32-7.24 (m, 5H), 7.21-7.18 (m, 1H), 7.15-7.11 (m, 2H), 5.47 (s, 2H), 4.35 (t, J = 7.2 Hz, 2H), 2.64 (t, J = 7.5 Hz, 2H), 2.61 (s, 3H), 2.46 (s, 3H), 2.27-2.23 (m, 2H) | null | [('s', [], '1H', 8.44, 8.44), ('m', [], '1H', 8.21, 8.17), ('m', [], '2H', 7.84, 7.76), ('s', [], '1H', 7.61, 7.61), ('s', [], '1H', 7.53, 7.53), ('m', [], '2H', 7.43, 7.38), ('m', [], '1H', 7.36, 7.32), ('m', [], '5H', 7.32, 7.24), ('m', [], '1H', 7.21, 7.18), ('m', [], '2H', 7.15, 7.11), ('s', [], '2H', 5.47, 5.47), ... | 31 | 19 | 31 |
10.1002_anie.202315269 | Cc1ccc(-c2cc3ccc(OCc4cn(CCCc5ccccc5)nn4)cc3c3c2ccc(C)c3)cc1 | 31 | 31 | [0.59981898 0.30585938 0.84504885 0.38789063] | [0.14691699 0.41250001 0.84836274 0.55468754] | 13C NMR | 151 MHz | CDCl3 | 157.0, 144.4, 140.2, 138.2, 137.0, 136.8, 136.0, 131.0, 130.2, 130.1, 129.5, 129.1, 128.8, 128.5, 128.5, 127.0, 127.0, 126.5, 126.2, 122.8, 122.7, 117.2, 105.6, 77.2, 62.6, 49.8, 32.6, 31.7, 22.1, 21.4 | null | [(157.0, None, None), (144.4, None, None), (140.2, None, None), (138.2, None, None), (137.0, None, None), (136.8, None, None), (136.0, None, None), (131.0, None, None), (130.2, None, None), (130.1, None, None), (129.5, None, None), (129.1, None, None), (128.8, None, None), (128.5, None, None), (128.5, None, None), (127... | 34 | 30 | 30 |
10.1039_c1cc14269k | CC(C)(C)[Si](c1ccccc1)(c1ccccc1)OCc1ccccc1CO | 2 | 2 | [0.0878188 0.30332033 0.24384906 0.34863285] | [0.08616185 0.36191408 0.90911788 0.53671877] | 1H NMR | 400 MHz | CDCl3 | 7.69 (d, J = 7.6 Hz, 4H), 7.37-7.46 (m, 7H), 7.29 (t, J = 7.2 Hz, 1H), 7.24 (d, J = 7.2 Hz, 1H), 7.19 (t, J = 7.6 Hz, 1H), 4.78 (s, 2H), 4.67 (s, 2H), 3.04 (br, 1H), 1.05 (s, 9H) | null | [('d', ['7.6Hz'], '4H', 7.69, 7.69), ('m', [], '7H', 7.46, 7.37), ('t', ['7.2Hz'], '1H', 7.29, 7.29), ('d', ['7.2Hz'], '1H', 7.24, 7.24), ('t', ['7.6Hz'], '1H', 7.19, 7.19), ('s', [], '2H', 4.78, 4.78), ('s', [], '2H', 4.67, 4.67), ('br', [], '1H', 3.04, 3.04), ('s', [], '9H', 1.05, 1.05)] | 28 | 11 | 28 |
10.1039_c1cc14269k | CC(C)(C)[Si](c1ccccc1)(c1ccccc1)OCc1ccccc1CO | 2 | 2 | [0.0878188 0.30332033 0.24384906 0.34863285] | [0.08616185 0.36191408 0.90911788 0.53671877] | 13C NMR | 100 MHz | CDCl3 | 139.6, 138.2, 135.7, 132.8, 130.0, 129.0, 128.8, 128.2, 127.9, 127.9, 65.1, 63.7, 26.8, 19.2 | null | [(139.6, None, None), (138.2, None, None), (135.7, None, None), (132.8, None, None), (130.0, None, None), (129.0, None, None), (128.8, None, None), (128.2, None, None), (127.9, None, None), (127.9, None, None), (65.1, None, None), (63.7, None, None), (26.8, None, None), (19.2, None, None)] | 24 | 14 | 14 |
10.1039_c1cc14269k | CC(C)(C)[Si](c1ccccc1)(c1ccccc1)OCc1c(C=O)cccc1 | 2 | 2 | [0.08809496 0.70937501 0.24357291 0.75546881] | [0.08726648 0.76367195 0.90911788 0.87968753] | 1H NMR | 400 MHz | CDCl3 | 10.15 (s, 1H), 7.82-7.88 (m, 2H), 7.64-7.70 (m, 4H), 7.62 (t, J = 7.6 Hz, 1H), 7.36-7.48 (m, 7H), 5.21 (s, 2H), 1.12 (s, 9H) | null | [('s', [], '1H', 10.15, 10.15), ('m', [], '2H', 7.88, 7.82), ('m', [], '4H', 7.7, 7.64), ('t', ['7.6Hz'], '1H', 7.62, 7.62), ('m', [], '7H', 7.48, 7.36), ('s', [], '2H', 5.21, 5.21), ('s', [], '9H', 1.12, 1.12)] | 26 | 10 | 26 |
10.1039_c1cc14269k | CC(C)(C)[Si](c1ccccc1)(c1ccccc1)OCc1c(C=O)cccc1 | 2 | 2 | [0.08809496 0.70937501 0.24357291 0.75546881] | [0.08726648 0.76367195 0.90911788 0.87968753] | 13C NMR | 100 MHz | CDCl3 | 192.9, 143.7, 135.5, 134.0, 133.3, 132.8, 132.7, 129.8, 127.8, 127.2, 126.9, 63.6 | null | [(192.9, None, None), (143.7, None, None), (135.5, None, None), (134.0, None, None), (133.3, None, None), (132.8, None, None), (132.7, None, None), (129.8, None, None), (127.8, None, None), (127.2, None, None), (126.9, None, None), (63.6, None, None)] | 24 | 14 | 12 |
10.1039_c1cc14269k | CC(C)(C)[Si](c1ccccc1)(c1ccccc1)OCc1c(/C=C/C(=O)OCC)cccc1 | 3 | 3 | [0.10107447 0.42812501 0.2546193 0.47343753] | [0.08616185 0.48828129 0.90911788 0.69140632] | 1H NMR | 400 MHz | CDCl3 | 8.01 (dd, J = 16.0, 1.6 Hz, 1H), 7.70 (t, J = 8.0 Hz, 4H), 7.58 (d, J = 7.6 Hz, 1H), 7.28-7.45 (m, 9H), 6.36 (dd, J = 16.0, 1.6 Hz, 1H), 4.84 (s, 2H), 4.24 (q, J = 7.0 Hz, 2H), 1.31 (t, J = 7.2 Hz, 3H), 1.07 (s, 9H) | null | [('dd', ['16.0Hz', '1.6Hz'], '1H', 8.01, 8.01), ('t', ['8.0Hz'], '4H', 7.7, 7.7), ('d', ['7.6Hz'], '1H', 7.58, 7.58), ('m', [], '9H', 7.45, 7.28), ('dd', ['16.0Hz', '1.6Hz'], '1H', 6.36, 6.36), ('s', [], '2H', 4.84, 4.84), ('q', ['7.0Hz'], '2H', 4.24, 4.24), ('t', ['7.2Hz'], '3H', 1.31, 1.31), ('s', [], '9H', 1.07, 1.0... | 32 | 13 | 32 |
10.1039_c1cc14269k | CC(C)(C)[Si](c1ccccc1)(c1ccccc1)OCc1c(/C=C/C(=O)OCC)cccc1 | 3 | 3 | [0.10107447 0.42812501 0.2546193 0.47343753] | [0.08616185 0.48828129 0.90911788 0.69140632] | 13C NMR | 100 MHz | CDCl3 | 166.8, 141.7, 139.7, 135.6, 133.3, 132.9, 129.9, 129.8, 128.0, 127.8, 127.7, 126.6, 119.9, 64.0, 60.5, 26.8, 19.3, 14.3 | null | [(166.8, None, None), (141.7, None, None), (139.7, None, None), (135.6, None, None), (133.3, None, None), (132.9, None, None), (129.9, None, None), (129.8, None, None), (128.0, None, None), (127.8, None, None), (127.7, None, None), (126.6, None, None), (119.9, None, None), (64.0, None, None), (60.5, None, None), (26.8,... | 28 | 18 | 18 |
10.1039_c1cc14269k | CC(C)OC(/C=C/c1ccccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=O | 4 | 4 | [0.08802592 0.36484377 0.24329674 0.41015629] | [0.08616185 0.42578129 0.91022256 0.62890625] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 16.0 Hz, 1H), 7.69 (t, J =7.6 Hz, 4H), 7.57 (d, J = 7.2 Hz, 1H), 7.29-7.45 (m, 9H), 6.35 (d, J = 15.6 Hz, 1H), 5.12 (m, J = 6.2 Hz, 1H), 4.84(s, 2H), 1.28 (d, J = 6.4 Hz, 6H), 1.07 (s, 9H) | null | [('d', ['16.0Hz'], '1H', 7.96, 7.96), ('t', ['7.6Hz'], '4H', 7.69, 7.69), ('d', ['7.2Hz'], '1H', 7.57, 7.57), ('m', [], '9H', 7.45, 7.29), ('d', ['15.6Hz'], '1H', 6.35, 6.35), ('m', ['6.2Hz'], '1H', 5.12, 5.12), ('s', [], '2H', 4.84, 4.84), ('d', ['6.4Hz'], '6H', 1.28, 1.28), ('s', [], '9H', 1.07, 1.07)] | 34 | 13 | 34 |
10.1039_c1cc14269k | CC(C)OC(/C=C/c1ccccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=O | 4 | 4 | [0.08802592 0.36484377 0.24329674 0.41015629] | [0.08616185 0.42578129 0.91022256 0.62890625] | 13C NMR | 100 MHz | CDCl3 | 166.4, 141.4, 139.6, 135.6, 133.3, 133.0, 129.8, 127.9, 127.8, 127.7, 127.6, 126.6, 120.5, 67.8, 64.0, 26.8, 22.0, 19.3 | null | [(166.4, None, None), (141.4, None, None), (139.6, None, None), (135.6, None, None), (133.3, None, None), (133.0, None, None), (129.8, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (127.6, None, None), (126.6, None, None), (120.5, None, None), (67.8, None, None), (64.0, None, None), (26.8,... | 29 | 18 | 18 |
10.1039_c1cc14269k | O(Cc1ccccc1C(C)=O)[Si](C(C)(C)C)(c1ccccc1)c1ccccc1 | 5 | 4 | [0.08809496 0.24101564 0.24329674 0.30937503] | [0.08616185 0.67734381 0.91022256 0.88359378] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 8.0 Hz, 1H), 7.74 (d, J = 7.6 Hz, 1H), 7.68 (d, J = 6.4 Hz, 4H), 7.57 (t, J = 7.6 Hz, 2H), 7.29-7.41 (m, 6H), 5.13 (s, 2H), 2.50 (s, 3H), 1.13 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 8.04, 8.04), ('d', ['7.6Hz'], '1H', 7.74, 7.74), ('d', ['6.4Hz'], '4H', 7.68, 7.68), ('t', ['7.6Hz'], '2H', 7.57, 7.57), ('m', [], '6H', 7.41, 7.29), ('s', [], '2H', 5.13, 5.13), ('s', [], '3H', 2.5, 2.5), ('s', [], '9H', 1.13, 1.13)] | 28 | 10 | 28 |
10.1039_c1cc14269k | O(Cc1ccccc1C(C)=O)[Si](C(C)(C)C)(c1ccccc1)c1ccccc1 | 5 | 4 | [0.08809496 0.24101564 0.24329674 0.30937503] | [0.08616185 0.67734381 0.91022256 0.88359378] | 13C NMR | 100 MHz | CDCl3 | 200.7, 142.8, 135.5, 134.8, 133.5, 132.3, 129.7, 129.6, 127.7, 126.8, 126.3, 64.3, 28.8, 26.9, 19.4 | null | [(200.7, None, None), (142.8, None, None), (135.5, None, None), (134.8, None, None), (133.5, None, None), (132.3, None, None), (129.7, None, None), (129.6, None, None), (127.7, None, None), (126.8, None, None), (126.3, None, None), (64.3, None, None), (28.8, None, None), (26.9, None, None), (19.4, None, None)] | 25 | 15 | 15 |
10.1039_c1cc14269k | CCCCC(=O)c1ccccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | 5 | 5 | [0.08823304 0.48984377 0.24260634 0.56054691] | [0.08616185 0.5542969 0.90911788 0.75664065] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 7.6 Hz, 1H), 7.71-7.71 (m, 5H), 7.60 (t, J = 7.6 Hz, 1H), 7.36-7.46 (m, 7H), 5.13 (s, 2H), 2.88 (t, J = 7.6 Hz, 2H), 1.63 (m, 2H), 1.34 (m, 2H), 1.16 (s, 9H), 0.93 (t, J = 7.4 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 8.04, 8.04), ('m', [], '5H', 7.71, 7.71), ('t', ['7.6Hz'], '1H', 7.6, 7.6), ('m', [], '7H', 7.46, 7.36), ('s', [], '2H', 5.13, 5.13), ('t', ['7.6Hz'], '2H', 2.88, 2.88), ('m', [], '2H', 1.63, 1.63), ('m', [], '2H', 1.34, 1.34), ('s', [], '9H', 1.16, 1.16), ('t', ['7.4Hz'], '3H', 0.93, 0.93)] | 34 | 13 | 34 |
10.1039_c1cc14269k | CCCCC(=O)c1ccccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | 5 | 5 | [0.08823304 0.48984377 0.24260634 0.56054691] | [0.08616185 0.5542969 0.90911788 0.75664065] | 13C NMR | 100 MHz | CDCl3 | 203.7, 142.4, 135.6, 135.4, 133.6, 131.9, 129.7, 128.6, 127.7, 127.0, 126.4, 64.2, 40.6, 27.0, 26.5, 22.5, 19.4, 13.9 | null | [(203.7, None, None), (142.4, None, None), (135.6, None, None), (135.4, None, None), (133.6, None, None), (131.9, None, None), (129.7, None, None), (128.6, None, None), (127.7, None, None), (127.0, None, None), (126.4, None, None), (64.2, None, None), (40.6, None, None), (27.0, None, None), (26.5, None, None), (22.5, N... | 28 | 18 | 18 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1CO)(OCC)=O | 7 | 7 | [0.08809496 0.52343754 0.23280267 0.56875001] | [0.08671416 0.57343754 0.90967022 0.74453126] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 16.0 Hz, 1H), 7.60 (d, J = 7.6 Hz, 1H), 7.33-7.45 (m, 3H), 6.39 (d, J = 16.0 Hz, 1H), 4.83 (s, 2H), 4.26 (q, J = 6.8 Hz, 2H), 2.17 (br, 1H), 1.34 (t, J = 7.0 Hz, 3H) | null | [('d', ['16.0Hz'], '1H', 8.04, 8.04), ('d', ['7.6Hz'], '1H', 7.6, 7.6), ('m', [], '3H', 7.45, 7.33), ('d', ['16.0Hz'], '1H', 6.39, 6.39), ('s', [], '2H', 4.83, 4.83), ('q', ['6.8Hz'], '2H', 4.26, 4.26), ('br', [], '1H', 2.17, 2.17), ('t', ['7.0Hz'], '3H', 1.34, 1.34)] | 14 | 10 | 14 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1CO)(OCC)=O | 7 | 7 | [0.08809496 0.52343754 0.23280267 0.56875001] | [0.08671416 0.57343754 0.90967022 0.74453126] | 13C NMR | 100 MHz | CDCl3 | 167.0, 141.5, 139.8, 133.1, 130.1, 128.7, 128.1, 126.8, 120.1, 62.7, 60.6, 14.3 | null | [(167.0, None, None), (141.5, None, None), (139.8, None, None), (133.1, None, None), (130.1, None, None), (128.7, None, None), (128.1, None, None), (126.8, None, None), (120.1, None, None), (62.7, None, None), (60.6, None, None), (14.3, None, None)] | 12 | 12 | 12 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1CO)(OC)=O | 7 | 7 | [0.08795688 0.76093754 0.2409494 0.81640632] | [0.08837112 0.81015631 0.91132714 0.88671882] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 15.6 Hz, 1H), 7.57 (d, J = 7.2 Hz, 1H), 7.41 (d, J = 7.6 Hz, 1H), 7.28-7.38 (m, 2H), 6.37 (d, J = 15.6 Hz, 1H), 4.78 (s, 2H), 3.78 (s, 3H), 3.12 | null | [('d', ['15.6Hz'], '1H', 8.02, 8.02), ('d', ['7.2Hz'], '1H', 7.57, 7.57), ('d', ['7.6Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.38, 7.28), ('d', ['15.6Hz'], '1H', 6.37, 6.37), ('s', [], '2H', 4.78, 4.78), ('s', [], '3H', 3.78, 3.78)] | 12 | 9 | 11 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1CO)(OC)=O | 7 | 7 | [0.08795688 0.76093754 0.2409494 0.81640632] | [0.08837112 0.81015631 0.91132714 0.88671882] | 13C NMR | 100 MHz | CDCl3 | 167.6, 141.8, 139.7, 133.0, 130.2, 128.8, 128.2, 126.8, 119.6, 62.7, 51.8 | null | [(167.6, None, None), (141.8, None, None), (139.7, None, None), (133.0, None, None), (130.2, None, None), (128.8, None, None), (128.2, None, None), (126.8, None, None), (119.6, None, None), (62.7, None, None), (51.8, None, None)] | 11 | 11 | 11 |
10.1039_c1cc14269k | COC(=O)C=Cc1ccccc1C=O | 9 | 9 | [0.08774976 0.38515626 0.24081131 0.43828128] | [0.08450488 0.43320315 0.9107749 0.57382815] | 1H NMR | 400 MHz | CDCl3 | 10.24 (s, 1H), 8.53 (d, J = 16.0 Hz, 1H), 7.87 (d, J = 7.2 Hz, 1H), 7.55-7.70 (m, 3H), 6.38 (d, J = 16.0 Hz, 1H), 3.82 (s, 3H) | null | [('s', [], '1H', 10.24, 10.24), ('d', ['16.0Hz'], '1H', 8.53, 8.53), ('d', ['7.2Hz'], '1H', 7.87, 7.87), ('m', [], '3H', 7.7, 7.55), ('d', ['16.0Hz'], '1H', 6.38, 6.38), ('s', [], '3H', 3.82, 3.82)] | 10 | 8 | 10 |
10.1039_c1cc14269k | COC(=O)C=Cc1ccccc1C=O | 9 | 9 | [0.08774976 0.38515626 0.24081131 0.43828128] | [0.08450488 0.43320315 0.9107749 0.57382815] | 13C NMR | 100 MHz | CDCl3 | 191.8, 166.6, 141.3, 136.4, 133.9, 133.8, 132.5, 130.0, 127.9, 122.6, 51.9 | null | [(191.8, None, None), (166.6, None, None), (141.3, None, None), (136.4, None, None), (133.9, None, None), (133.8, None, None), (132.5, None, None), (130.0, None, None), (127.9, None, None), (122.6, None, None), (51.9, None, None)] | 11 | 11 | 11 |
10.1039_c1cc14269k | CC(C)OC(=O)/C=C/c1c(C=O)cccc1 | 9 | 9 | [0.08774976 0.58984379 0.2430206 0.64765629] | [0.08560953 0.63984379 0.91132714 0.81015631] | 1H NMR | 400 MHz | CDCl3 | 10.31 (s, 1H), 8.49 (d, J = 15.6 Hz, 1H), 7.88 (d, J = 7.2 Hz, 1H), 7.53-7.65 (m, 3H), 6.36 (d, J = 15.6 Hz, 1H), 5.11-5.21 (m, 1H), 1.33 (d, J = 6.0 Hz, 6H) | null | [('s', [], '1H', 10.31, 10.31), ('d', ['15.6Hz'], '1H', 8.49, 8.49), ('d', ['7.2Hz'], '1H', 7.88, 7.88), ('m', [], '3H', 7.65, 7.53), ('d', ['15.6Hz'], '1H', 6.36, 6.36), ('m', [], '1H', 5.21, 5.11), ('d', ['6.0Hz'], '6H', 1.33, 1.33)] | 14 | 9 | 14 |
10.1039_c1cc14269k | CC(C)OC(=O)/C=C/c1c(C=O)cccc1 | 9 | 9 | [0.08774976 0.58984379 0.2430206 0.64765629] | [0.08560953 0.63984379 0.91132714 0.81015631] | 13C NMR | 100 MHz | CDCl3 | 191.7, 165.7, 140.6, 136.8, 133.9, 133.8, 132.0, 129.8, 128.0, 123.8, 68.2, 21.9 | null | [(191.7, None, None), (165.7, None, None), (140.6, None, None), (136.8, None, None), (133.9, None, None), (133.8, None, None), (132.0, None, None), (129.8, None, None), (128.0, None, None), (123.8, None, None), (68.2, None, None), (21.9, None, None)] | 13 | 12 | 12 |
10.1039_c1cc14269k | C(/C=C/c1ccc(Cl)cc1CO)(OCC)=O | 11 | 11 | [0.0891996 0.20937501 0.26732263 0.25546877] | [0.08616185 0.26093751 0.91132714 0.46093754] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 16.0 Hz, 1H), 7.56 (d, J = 2.0 Hz, 1H), 7.40 (d, J = 8.4 Hz, 1H), 7.34 (dd, J = 8.4, 2.0 Hz, 1H), 6.39 (d, J = 15.6 Hz, 1H), 4.79 (s, 2H), 4.27 (q, J = 7.2 Hz, 2H ), 2.41 (br, 1H), 1.35 (t, J = 7.2 Hz, 3H) | null | [('d', ['16.0Hz'], '1H', 7.93, 7.93), ('d', ['2.0Hz'], '1H', 7.56, 7.56), ('d', ['8.4Hz'], '1H', 7.4, 7.4), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.34, 7.34), ('d', ['15.6Hz'], '1H', 6.39, 6.39), ('s', [], '2H', 4.79, 4.79), ('q', ['7.2Hz'], '2H', 4.27, 4.27), ('br', [], '1H', 2.41, 2.41), ('t', ['7.2Hz'], '3H', 1.35, 1.35)... | 13 | 9 | 13 |
10.1039_c1cc14269k | C(/C=C/c1ccc(Cl)cc1CO)(OCC)=O | 11 | 11 | [0.0891996 0.20937501 0.26732263 0.25546877] | [0.08616185 0.26093751 0.91132714 0.46093754] | 13C NMR | 100 MHz | CDCl3 | 166.7, 140.0, 137.9, 134.7, 134.0, 130.0, 129.9, 126.7, 121.5, 62.2, 60.8, 14.3 | null | [(166.7, None, None), (140.0, None, None), (137.9, None, None), (134.7, None, None), (134.0, None, None), (130.0, None, None), (129.9, None, None), (126.7, None, None), (121.5, None, None), (62.2, None, None), (60.8, None, None), (14.3, None, None)] | 12 | 12 | 12 |
10.1039_c1cc14269k | CCOC(=O)/C=C/c1cc(Cl)ccc1CO | 11 | 11 | [0.08892344 0.47968754 0.2675988 0.52500002] | [0.08616185 0.53359376 0.91132714 0.70390628] | 13C NMR | 100 MHz | CDCl3 | 167.0, 141.5, 140.1, 136.1, 131.1, 128.3, 128.1, 128.0, 120.4, 62.1, 60.8, 14.7 | null | [(167.0, None, None), (141.5, None, None), (140.1, None, None), (136.1, None, None), (131.1, None, None), (128.3, None, None), (128.1, None, None), (128.0, None, None), (120.4, None, None), (62.1, None, None), (60.8, None, None), (14.7, None, None)] | 12 | 12 | 12 |
10.1039_c1cc14269k | CCOC(=O)/C=C/c1ccc(Cl)cc1C=O | 11 | 11 | [0.0891996 0.71953128 0.26649417 0.76562507] | [0.08616185 0.77343757 0.90911788 0.88125001] | 1H NMR | 400 MHz | CDCl3 | 10.26 (s, 1H), 8.43 (d, J = 16.0 Hz, 1H), 7.83 (d, J = 8.4 Hz, 1H), 7.60 (d, J = 2.0 Hz, 1H), 7.52 (dd, J = 8.4, 2.0 Hz, 1H), 6.39 (d, J = 15.6 Hz, 1H), 4.29 (q, J = 7.2 Hz, 2H), 1.35 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 10.26, 10.26), ('d', ['16.0Hz'], '1H', 8.43, 8.43), ('d', ['8.4Hz'], '1H', 7.83, 7.83), ('d', ['2.0Hz'], '1H', 7.6, 7.6), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.52, 7.52), ('d', ['15.6Hz'], '1H', 6.39, 6.39), ('q', ['7.2Hz'], '2H', 4.29, 4.29), ('t', ['7.2Hz'], '3H', 1.35, 1.35)] | 11 | 8 | 11 |
10.1039_c1cc14269k | C(/C=C/c1cc(Cl)ccc1C=O)(OCC)=O | 12 | 12 | [0.08892344 0.14785157 0.266218 0.19355469] | [0.08671416 0.20214846 0.90856554 0.37324219] | 1H NMR | 400 MHz | CDCl3 | 10.27 (s, 1H), 8.41 (d, J = 16.0 Hz, 1H), 7.85 (s, 1H), 7.58 (d, J = 2.0 Hz, 2H), 6.37 (d, J = 16.0 Hz, 1H), 4.29 (q, J = 7.2 Hz, 2H), 1.35 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 10.27, 10.27), ('d', ['16.0Hz'], '1H', 8.41, 8.41), ('s', [], '1H', 7.85, 7.85), ('d', ['2.0Hz'], '2H', 7.58, 7.58), ('d', ['16.0Hz'], '1H', 6.37, 6.37), ('q', ['7.2Hz'], '2H', 4.29, 4.29), ('t', ['7.2Hz'], '3H', 1.35, 1.35)] | 11 | 8 | 11 |
10.1039_c1cc14269k | C(/C=C/c1cc(Cl)ccc1C=O)(OCC)=O | 12 | 12 | [0.08892344 0.14785157 0.266218 0.19355469] | [0.08671416 0.20214846 0.90856554 0.37324219] | 13C NMR | 100 MHz | CDCl3 | 190.1, 165.9, 139.3, 136.3, 135.0, 134.9, 133.9, 131.3, 129.4, 123.9, 60.9, 14.3 | null | [(190.1, None, None), (165.9, None, None), (139.3, None, None), (136.3, None, None), (135.0, None, None), (134.9, None, None), (133.9, None, None), (131.3, None, None), (129.4, None, None), (123.9, None, None), (60.9, None, None), (14.3, None, None)] | 12 | 12 | 12 |
10.1039_c1cc14269k | C(/C=C/c1ccc(OC)cc1C=O)(OCC)=O | 12 | 12 | [0.08892344 0.57578127 0.28996775 0.62265631] | [0.08726648 0.63515626 0.91243182 0.80625006] | 1H NMR | 400 MHz | CDCl3 | 10.38 (s, 1H), 8.46 (d, J = 16.0 Hz, 1H), 7.63 (d, J = 8.8 Hz, 1H), 7.40 (d, J = 2.8 Hz, 1H), 7.16 (dd, J = 8.8, 2.8 Hz, 1H), 6.34 (d, J = 16.0 Hz, 1H), 4.31 (q, J = 7.0 Hz, 2H), 3.92 (s, 3H), 1.37 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 10.38, 10.38), ('d', ['16.0Hz'], '1H', 8.46, 8.46), ('d', ['8.8Hz'], '1H', 7.63, 7.63), ('d', ['2.8Hz'], '1H', 7.4, 7.4), ('dd', ['8.8Hz', '2.8Hz'], '1H', 7.16, 7.16), ('d', ['16.0Hz'], '1H', 6.34, 6.34), ('q', ['7.0Hz'], '2H', 4.31, 4.31), ('s', [], '3H', 3.92, 3.92), ('t', ['7.2Hz'], '3H', 1.37, 1.37... | 14 | 9 | 14 |
10.1039_c1cc14269k | C(/C=C/c1ccc(OC)cc1C=O)(OCC)=O | 12 | 12 | [0.08892344 0.57578127 0.28996775 0.62265631] | [0.08726648 0.63515626 0.91243182 0.80625006] | 13C NMR | 100 MHz | CDCl3 | 191.0, 166.5, 161.0, 139.6, 135.1, 129.4, 129.4, 121.4, 120.8, 114.4, 60.7, 55.7, 14.3 | null | [(191.0, None, None), (166.5, None, None), (161.0, None, None), (139.6, None, None), (135.1, None, None), (129.4, None, None), (129.4, None, None), (121.4, None, None), (120.8, None, None), (114.4, None, None), (60.7, None, None), (55.7, None, None), (14.3, None, None)] | 13 | 13 | 13 |
10.1039_c1cc14269k | CCOC(=O)/C=C/c1cc(OC)ccc1C=O | 12 | 12 | [0.08899248 0.82187506 0.28941541 0.86875006] | [0.29604326 0.88281257 0.9135365 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 10.16 (s, 1H), 8.52 (d, J = 16.0 Hz, 1H), 7.84 (d, J = 8.8 Hz, 1H), 7.02-7.08 (m, 2H), 6.36 (d, J = 16.0 Hz, 1H), 4.29 (q, J = 7.2 Hz, 2H), 3.92 (s, 3H), 1.35 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 10.16, 10.16), ('d', ['16.0Hz'], '1H', 8.52, 8.52), ('d', ['8.8Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.08, 7.02), ('d', ['16.0Hz'], '1H', 6.36, 6.36), ('q', ['7.2Hz'], '2H', 4.29, 4.29), ('s', [], '3H', 3.92, 3.92), ('t', ['7.2Hz'], '3H', 1.35, 1.35)] | 14 | 9 | 14 |
10.1039_c1cc14269k | CCOC(=O)/C=C/c1cc(OC)ccc1C=O | 12 | 12 | [0.08899248 0.82187506 0.28941541 0.86875006] | [0.29604326 0.88281257 0.9135365 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 190.3, 166.2, 163.8, 141.1, 139.0, 134.8, 127.5, 123.3, 115.1, 113.1, 60.8, 55.7, 14.3 | null | [(190.3, None, None), (166.2, None, None), (163.8, None, None), (141.1, None, None), (139.0, None, None), (134.8, None, None), (127.5, None, None), (123.3, None, None), (115.1, None, None), (113.1, None, None), (60.8, None, None), (55.7, None, None), (14.3, None, None)] | 13 | 13 | 13 |
10.1039_c1cc14269k | CCOC(=O)/C=C\c1ccccc1C=O | 13 | 13 | [0.08768072 0.27382814 0.2127811 0.3125 ] | [0.08616185 0.32890628 0.91243182 0.69218753] | 1H NMR | 400 MHz | CDCl3 | 10.14 (s, 1H), 7.89 (d, J = 8.0 Hz, 1H), 7.57 (t, J = 7.6 Hz, 1H), 7.47-7.52 (m, 2H), 7.37 (d, J = 7.2 Hz, 1H), 6.18 (d, J = 12.0 Hz, 1H), 4.04 (q, J = 7.2 Hz, 2H), 1.11 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 10.14, 10.14), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.52, 7.47), ('d', ['7.2Hz'], '1H', 7.37, 7.37), ('d', ['12.0Hz'], '1H', 6.18, 6.18), ('q', ['7.2Hz'], '2H', 4.04, 4.04), ('t', ['7.2Hz'], '3H', 1.11, 1.11)] | 12 | 9 | 12 |
10.1039_c1cc14269k | CCOC(=O)/C=C\c1ccccc1C=O | 13 | 13 | [0.08768072 0.27382814 0.2127811 0.3125 ] | [0.08616185 0.32890628 0.91243182 0.69218753] | 13C NMR | 100 MHz | CDCl3 | 191.9, 165.4, 142.1, 138.2, 133.2, 131.7, 131.0, 130.0, 128.5, 122.8, 60.3, 13.9 | null | [(191.9, None, None), (165.4, None, None), (142.1, None, None), (138.2, None, None), (133.2, None, None), (131.7, None, None), (131.0, None, None), (130.0, None, None), (128.5, None, None), (122.8, None, None), (60.3, None, None), (13.9, None, None)] | 12 | 12 | 12 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1C)(C)=O | 13 | 14 | [0.08809496 0.73945317 0.24191594 0.79492195] | [0.00773247 0. 0.90580395 0.02939453] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 16.0 Hz, 1H), 7.56 (d, J = 7.6 Hz, 1H), 7.27-7.31 (m, 1H), 7.22 (t, J = 7.0 Hz, 2H), 6.64 (d, J = 16.0 Hz, 1H), 2.45 (s, 3H), 2.39 (s, 3H) | null | [('d', ['16.0Hz'], '1H', 7.82, 7.82), ('d', ['7.6Hz'], '1H', 7.56, 7.56), ('m', [], '1H', 7.31, 7.27), ('t', ['7.0Hz'], '2H', 7.22, 7.22), ('d', ['16.0Hz'], '1H', 6.64, 6.64), ('s', [], '3H', 2.45, 2.45), ('s', [], '3H', 2.39, 2.39)] | 12 | 8 | 12 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1C)(C)=O | 13 | 14 | [0.08809496 0.73945317 0.24191594 0.79492195] | [0.00773247 0. 0.90580395 0.02939453] | 13C NMR | 100 MHz | CDCl3 | 198.3, 140.9, 137.9, 133.4, 130.9, 130.3, 128.1, 126.5, 126.4, 27.8, 19.8 | null | [(198.3, None, None), (140.9, None, None), (137.9, None, None), (133.4, None, None), (130.9, None, None), (130.3, None, None), (128.1, None, None), (126.5, None, None), (126.4, None, None), (27.8, None, None), (19.8, None, None)] | 11 | 11 | 11 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1CO)(C)=O | 14 | 14 | [0.08899248 0.30390628 0.24191594 0.34843753] | [0.08560953 0.35312502 0.91243182 0.71718751] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 16.0 Hz, 1H), 7.65 (d, J = 7.2 Hz, 1H), 7.35-7.46 (m, 3H), 6.70 (d, J = 16.0 Hz, 1H), 4.86 (s, 2H), 2.42 (s, 3H), 2.00 (br, 1H) | null | [('d', ['16.0Hz'], '1H', 7.95, 7.95), ('d', ['7.2Hz'], '1H', 7.65, 7.65), ('m', [], '3H', 7.46, 7.35), ('d', ['16.0Hz'], '1H', 6.7, 6.7), ('s', [], '2H', 4.86, 4.86), ('s', [], '3H', 2.42, 2.42), ('br', [], '1H', 2.0, 2.0)] | 12 | 9 | 12 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1CO)(C)=O | 14 | 14 | [0.08899248 0.30390628 0.24191594 0.34843753] | [0.08560953 0.35312502 0.91243182 0.71718751] | 13C NMR | 100 MHz | CDCl3 | 198.6, 140.2, 139.7, 133.4, 130.4, 129.0, 129.0, 128.5, 126.9, 63.3, 27.7 | null | [(198.6, None, None), (140.2, None, None), (139.7, None, None), (133.4, None, None), (130.4, None, None), (129.0, None, None), (129.0, None, None), (128.5, None, None), (126.9, None, None), (63.3, None, None), (27.7, None, None)] | 11 | 11 | 11 |
10.1039_c1cc14269k | CC(=O)C=Cc1ccccc1C=O | 14 | 14 | [0.08844016 0.73242195 0.24191594 0.77695318] | [0.0850572 0.78515632 0.90911788 0.89453132] | 1H NMR | 400 MHz | CDCl3 | 10.24 (s, 1H), 8.49 (d, J = 16.4 Hz, 1H), 7.87 (dd, J = 7.2, 1.2 Hz, 1H), 7.58-7.69 (m, 3H), 6.60 (d, J = 16.4 Hz, 1H), 2.46 (s, 3H) | null | [('s', [], '1H', 10.24, 10.24), ('d', ['16.4Hz'], '1H', 8.49, 8.49), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.87, 7.87), ('m', [], '3H', 7.69, 7.58), ('d', ['16.4Hz'], '1H', 6.6, 6.6), ('s', [], '3H', 2.46, 2.46)] | 10 | 8 | 10 |
10.1039_c1cc14269k | CC(=O)C=Cc1ccccc1C=O | 14 | 14 | [0.08844016 0.73242195 0.24191594 0.77695318] | [0.0850572 0.78515632 0.90911788 0.89453132] | 13C NMR | 100 MHz | CDCl3 | 198.7, 192.6, 140.6, 136.4, 134.0, 133.8, 131.8, 130.1, 127.9, 27.0 | null | [(198.7, None, None), (192.6, None, None), (140.6, None, None), (136.4, None, None), (134.0, None, None), (133.8, None, None), (131.8, None, None), (130.1, None, None), (127.9, None, None), (27.0, None, None)] | 11 | 11 | 10 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1C(C)=O)(OCC)=O | 15 | 15 | [0.08823304 0.30390628 0.23459772 0.36171876] | [0.08560953 0.36484377 0.91022256 0.53984378] | 1H NMR | 400 MHz | CDCl3 | 8.14 (d, J = 16.0 Hz, 1H), 7.74 (d, J = 7.6 Hz, 1H), 7.59 (d, J = 7.6 Hz, 1H), 7.53 (t, J = 7.4 Hz, 1H), 7.46 (q, J = 7.6 Hz, 1H), 6.29 (d, J = 16.0 Hz, 1H), 4.27 (d, J = 7.2 Hz, 2H), 2.62 (s, 3H), 1.34 (t, J = 7.2 Hz, 3H) | null | [('d', ['16.0Hz'], '1H', 8.14, 8.14), ('d', ['7.6Hz'], '1H', 7.74, 7.74), ('d', ['7.6Hz'], '1H', 7.59, 7.59), ('t', ['7.4Hz'], '1H', 7.53, 7.53), ('q', ['7.6Hz'], '1H', 7.46, 7.46), ('d', ['16.0Hz'], '1H', 6.29, 6.29), ('d', ['7.2Hz'], '2H', 4.27, 4.27), ('s', [], '3H', 2.62, 2.62), ('t', ['7.2Hz'], '3H', 1.34, 1.34)] | 14 | 9 | 14 |
10.1039_c1cc14269k | C(/C=C/c1ccccc1C(C)=O)(OCC)=O | 15 | 15 | [0.08823304 0.30390628 0.23459772 0.36171876] | [0.08560953 0.36484377 0.91022256 0.53984378] | 13C NMR | 100 MHz | CDCl3 | 200.6, 166.3, 143.7, 138.0, 134.6, 131.8, 129.2, 129.1, 128.1, 120.7, 60.3, 29.1, 14.1 | null | [(200.6, None, None), (166.3, None, None), (143.7, None, None), (138.0, None, None), (134.6, None, None), (131.8, None, None), (129.2, None, None), (129.1, None, None), (128.1, None, None), (120.7, None, None), (60.3, None, None), (29.1, None, None), (14.1, None, None)] | 13 | 13 | 13 |
10.1039_c1cc14269k | CCOC(/C(=C/C1C(CO)=CC=CC=1)/CO)=O | 16 | 16 | [0.08754265 0.11621095 0.2388782 0.1640625 ] | [0.08671416 0.16679689 0.91022256 0.5308594 ] | 1H NMR | 400 MHz | CDCl3 | 7.80 (s, 1 H), 7.47 (t, J = 8.8 Hz, 1H), 7.28-7.35 (m, 2 H), 7.21 (t, J = 8.4 Hz, 1 H), 4.65 (s, 2H), 4.26 (q, J = 7.0 Hz, 2 H), 2.26 (br, 1H), 1.93 (s, 3H), 1.34 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 7.8, 7.8), ('t', ['8.8Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.35, 7.28), ('t', ['8.4Hz'], '1H', 7.21, 7.21), ('s', [], '2H', 4.65, 4.65), ('q', ['7.0Hz'], '2H', 4.26, 4.26), ('br', [], '1H', 2.26, 2.26), ('s', [], '3H', 1.93, 1.93), ('t', ['7.2Hz'], '3H', 1.34, 1.34)] | 16 | 11 | 16 |
10.1039_c1cc14269k | CCOC(/C(=C/C1C(CO)=CC=CC=1)/CO)=O | 16 | 16 | [0.08754265 0.11621095 0.2388782 0.1640625 ] | [0.08671416 0.16679689 0.91022256 0.5308594 ] | 13C NMR | 100 MHz | CDCl3 | 168.4, 139.2, 136.8, 134.3, 130.4, 129.0, 128.4, 127.7, 127.4, 62.9, 61.0, 14.3, 14.0 | null | [(168.4, None, None), (139.2, None, None), (136.8, None, None), (134.3, None, None), (130.4, None, None), (129.0, None, None), (128.4, None, None), (127.7, None, None), (127.4, None, None), (62.9, None, None), (61.0, None, None), (14.3, None, None), (14.0, None, None)] | 13 | 13 | 13 |
10.1002_chem.201200109 | COc1ccc(CN[C@H](CCc2ccccc2)C)cc1 | 4 | 4 | [0.10558168 0.79765628 0.23520944 0.84296879] | [0.06854517 0.56484376 0.86344805 0.73046882] | 1H NMR | 300.1 MHz | not_known | 0.86-1.26 (m, 8 H), 1.53-1.79 (m, 6 H), 3.03-3.28 (m, 2 H), 3.67 (s, 3 H), 6.46 (d, J = 8.3, 2 H), 6.69 (d, J = 8.6, 2 H) | null | [('m', [], '8H', 1.26, 0.86), ('m', [], '6H', 1.79, 1.53), ('m', [], '2H', 3.28, 3.03), ('s', [], '3H', 3.67, 3.67), ('d', "['8.3Hz']", '2H', 6.46, 6.46), ('d', "['8.6Hz']", '2H', 6.69, 6.69)] | 23 | 12 | 23 |
10.1002_chem.201200109 | COc1ccc(CN[C@H](CCc2ccccc2)C)cc1 | 4 | 4 | [0.10558168 0.79765628 0.23520944 0.84296879] | [0.06854517 0.56484376 0.86344805 0.73046882] | 13C NMR | 75.5 MHz | not_known | 17.3, 26.3, 26.5, 26.6, 28.2, 29.8, 42.8, 54.1, 55.8, 114.5, 114.9, 142.2, 151.6 | null | [(17.3, None, None), (26.3, None, None), (26.5, None, None), (26.6, None, None), (28.2, None, None), (29.8, None, None), (42.8, None, None), (54.1, None, None), (55.8, None, None), (114.5, None, None), (114.9, None, None), (142.2, None, None), (151.6, None, None)] | 18 | 14 | 13 |
10.1002_chem.201200109 | c1(N[C@H](C)c2ccc(C)cc2)ccccc1 | 5 | 5 | [0.10350874 0.2046875 0.2259503 0.27109377] | [0.07296744 0.07158203 0.86234244 0.13466797] | 1H NMR | 300.1 MHz | not_known | 1.42 (d, J = 6.8 Hz, 3 H), 2.24 (s, 3 H), 3.93 (br s, 1 H), 4.38 (q, J = 6.7 Hz, 1 H), 6.43 (d, J = 7.8 Hz, 2 H), 6.56 (dd, J = 7.3 Hz, J = 7.3 Hz, 1 H), 6.98-7.08 (m, 4 H), 7.15-7.21 (m, 2 H) | null | [('d', ['6.8Hz'], '3H', 1.42, 1.42), ('s', [], '3H', 2.24, 2.24), ('brs', [], '1H', 3.93, 3.93), ('q', ['6.7Hz'], '1H', 4.38, 4.38), ('d', ['7.8Hz'], '2H', 6.43, 6.43), ('dd', "['7.3Hz', '7.3Hz']", '1H', 6.56, 6.56), ('m', [], '4H', 7.08, 6.98), ('m', [], '2H', 7.21, 7.15)] | 17 | 9 | 17 |
10.1002_chem.201200109 | c1(N[C@H](C)c2ccc(C)cc2)ccccc1 | 5 | 5 | [0.10350874 0.2046875 0.2259503 0.27109377] | [0.07296744 0.07158203 0.86234244 0.13466797] | 13C NMR | 75.5 MHz | not_known | 21.0, 25.0, 53.1, 113.2, 117.1, 125.7, 129.0, 129.3, 136.4, 142.2, 147.3 | null | [(21.0, None, None), (25.0, None, None), (53.1, None, None), (113.2, None, None), (117.1, None, None), (125.7, None, None), (129.0, None, None), (129.3, None, None), (136.4, None, None), (142.2, None, None), (147.3, None, None)] | 15 | 11 | 11 |
10.1002_chem.201200109 | c1(N[C@H](C)c2ccccc2)ccccc1 | 5 | 5 | [0.10337054 0.42734377 0.20452995 0.49296878] | [0.0674396 0.41718751 0.86344805 0.58281253] | 1H NMR | 300.1 MHz | not_known | 1.43 (d, J = 6.7 Hz, 3 H), 3.95 (br s, 1 H), 4.40 (q, J = 6.6 Hz, 1 H), 6.43 (d, J = 7.7 Hz, 2 H), 6.56 (d, J = 7.3 Hz, J = 7.3 Hz, 1 H), 6.97-7.05 (m, 2 H), 7.13-7.18 (m, 1 H), 7.20-7.32 (m, 4 H) | null | [('d', ['6.7Hz'], '3H', 1.43, 1.43), ('brs', [], '1H', 3.95, 3.95), ('q', ['6.6Hz'], '1H', 4.4, 4.4), ('d', ['7.7Hz'], '2H', 6.43, 6.43), ('d', "['7.3Hz', '7.3Hz']", '1H', 6.56, 6.56), ('m', [], '2H', 7.05, 6.97), ('m', [], '1H', 7.18, 7.13), ('m', [], '4H', 7.32, 7.2)] | 15 | 9 | 15 |
10.1002_chem.201200109 | c1(N[C@H](C)c2ccccc2)ccccc1 | 5 | 5 | [0.10337054 0.42734377 0.20452995 0.49296878] | [0.0674396 0.41718751 0.86344805 0.58281253] | 13C NMR | 75.5 MHz | not_known | 25.0, 53.4, 113.2, 117.2, 125.8, 126.8, 128.6, 129.1, 145.2, 147.2 | null | [(25.0, None, None), (53.4, None, None), (113.2, None, None), (117.2, None, None), (125.8, None, None), (126.8, None, None), (128.6, None, None), (129.1, None, None), (145.2, None, None), (147.2, None, None)] | 14 | 10 | 10 |
10.1002_chem.201200109 | c1([C@@H](C)Nc2cccc(C)c2)ccccc1 | 6 | 5 | [0.10544348 0.0796875 0.22816144 0.14746095] | [0.24543593 0.64140628 0.86123693 0.73046882] | 13C NMR | 75.5MHz | not_known | 24.8, 53.2, 95.0, 112.3, 122.0, 125.7, 126.1, 127.1, 128.7, 130.5, 144.4, 148.4 | null | [(24.8, None, None), (53.2, None, None), (95.0, None, None), (112.3, None, None), (122.0, None, None), (125.7, None, None), (126.1, None, None), (127.1, None, None), (128.7, None, None), (130.5, None, None), (144.4, None, None), (148.4, None, None)] | 15 | 13 | 12 |
10.1002_chem.201200109 | c1([C@@H](C)Nc2cccc(C)c2)ccccc1 | 6 | 5 | [0.10544348 0.0796875 0.22816144 0.14746095] | [0.24543593 0.64140628 0.86123693 0.73046882] | 1H NMR | 300.1 MHz | not_known | 1.42 (d, J = 6.8 Hz, 3 H), 2.13 (s, 3 H), 3.90 (br s, 1 H), 4.40 (q, J = 6.7 Hz, 1 H), 6.22 (d, J = 8.1 Hz, 1 H), 6.29 (s, 1 H), 6.39 (d, J = 7.4 Hz, 1 H), 6.90 (dd, J = 7.7 Hz, J = 7.7 Hz, 1 H), 7.11-7.17 (m, 1 H), 7.20-7.32 (m, 4 H) | null | [('d', ['6.8Hz'], '3H', 1.42, 1.42), ('s', [], '3H', 2.13, 2.13), ('brs', [], '1H', 3.9, 3.9), ('q', ['6.7Hz'], '1H', 4.4, 4.4), ('d', ['8.1Hz'], '1H', 6.22, 6.22), ('s', [], '1H', 6.29, 6.29), ('d', ['7.4Hz'], '1H', 6.39, 6.39), ('dd', "['7.7Hz', '7.7Hz']", '1H', 6.9, 6.9), ('m', [], '1H', 7.17, 7.11), ('m', [], '4H',... | 17 | 11 | 17 |
10.1002_chem.201200109 | c1([C@@H](C)Nc2cccc(C)c2)ccccc1 | 6 | 5 | [0.10544348 0.0796875 0.22816144 0.14746095] | [0.24543593 0.64140628 0.86123693 0.73046882] | 13C NMR | 75.5 MHz | not_known | 21.6, 25.0, 53.4, 110.2, 114.1, 118.2, 125.8, 126.8, 128.6, 128.9, 138.8, 145.3, 147.3 | null | [(21.6, None, None), (25.0, None, None), (53.4, None, None), (110.2, None, None), (114.1, None, None), (118.2, None, None), (125.8, None, None), (126.8, None, None), (128.6, None, None), (128.9, None, None), (138.8, None, None), (145.3, None, None), (147.3, None, None)] | 15 | 13 | 13 |
10.1002_chem.201200109 | c1([C@@H](C)Nc2ccc(C(F)(F)F)cc2)ccccc1 | 6 | 6 | [0.10516709 0.328125 0.24889083 0.39921878] | [0.26616532 0.31835938 0.86123693 0.40820316] | 1H NMR | 300.1 MHz | not_known | 1.46 (d, J = 6.7 Hz, 3 H), 4.29 (br s, 1 H), 4.44 (q, J = 6.5 Hz, 1 H), 6.43 (d, J = 8.5 Hz, 2 H), 7.14-7.27 (m, 7H) | null | [('d', ['6.7Hz'], '3H', 1.46, 1.46), ('brs', [], '1H', 4.29, 4.29), ('q', ['6.5Hz'], '1H', 4.44, 4.44), ('d', ['8.5Hz'], '2H', 6.43, 6.43), ('m', [], '7H', 7.27, 7.14)] | 14 | 8 | 14 |
10.1002_chem.201200109 | c1([C@@H](C)Nc2ccc(C(F)(F)F)cc2)ccccc1 | 6 | 6 | [0.10516709 0.328125 0.24889083 0.39921878] | [0.26616532 0.31835938 0.86123693 0.40820316] | 13C NMR | 75.5 MHz | not_known | 24.8, 53.2, 112.4, 118.8 (q, J = 32.6 Hz), 125.0 (q, J = 270.0 Hz), 125.7, 126.4 (q, J = 3.9 Hz), 127.2, 128.8, 144.2, 149.6 | null | [(24.8, None, None), (53.2, None, None), (112.4, None, None), (118.8, 'q', 32.6), (125.0, 'q', 270.0), (125.7, None, None), (126.4, 'q', 3.9), (127.2, None, None), (128.8, None, None), (144.2, None, None), (149.6, None, None)] | 15 | 11 | 11 |
10.1021_acscatal.1c05474 | CC(C1C(N2C([Au]Cl)=[N+](C3C(C(C)C)=CC=CC=3C(C)C)CC2)=C(C(C)C)C=CC=1)C | 3 | 3 | [0.65173704 0.11308594 0.83510709 0.19921877] | [0.2430206 0.24453126 0.77324732 0.25859376] | 1H NMR | 400 MHz | C6D6 | 7.04-6.91 (m, 6H), 3.10 (s, 4H), 2.92 (hept, 3JH-H = 7.0 Hz, 4H), 1.46 (d, 3JH-H = 6.8 Hz, 12H), 1.14 (d, 3JH-H = 6.9 Hz, 12H) | null | [('m', [], '6H', 7.04, 6.91), ('s', [], '4H', 3.1, 3.1), ('hept', ['7.0Hz'], '4H', 2.92, 2.92), ('d', ['6.8Hz'], '12H', 1.46, 1.46), ('d', ['6.9Hz'], '12H', 1.14, 1.14)] | 38 | 10 | 38 |
10.1021_acscatal.1c05474 | Fc1ccc(C#Cc2ccc(F)cc2)cc1 | 5 | 5 | [0.39767005 0.11464844 0.59705738 0.20625001] | [0.11764406 0.22128907 0.85167668 0.25800782] | 1H NMR | 100 MHz | CDCl3 | 7.50 (m, 4H), 7.05 (t, 3JH-H = 8.6, 4H) | null | [('m', [], '4H', 7.5, 7.5), ('t', "['8.6Hz']", '4H', 7.05, 7.05)] | 8 | 2 | 8 |
10.1021_acscatal.1c05474 | Fc1ccc(C#Cc2ccc(F)cc2)cc1 | 5 | 5 | [0.39767005 0.11464844 0.59705738 0.20625001] | [0.11764406 0.22128907 0.85167668 0.25800782] | 19F NMR | 100 MHz | CDCl3 | -112.4 (m, 2F) | null | [(-112.4, 'm', None)] | 2 | 1 | 1 |
10.1021_acscatal.1c05474 | C(#CC1CCCCC1)c1ccccc1 | 6 | 6 | [0.42307674 0.12128907 0.57275534 0.19941407] | [0.11819637 0.22187501 0.87597871 0.25859376] | 1H NMR | 400 MHz | C6D6 | 7.52-7.43 (m, 2H, CPhH), 7.03-6.94 (m, 3H, CPhH), 2.53-2.45 (m, 1H, CcyclohexylH), 1.85-1.72 (m, 2H, CcyclohexylH), 1.68-1.44 (m, 4H, CcyclohexylH), 1.24-1.06 (m, 4H, CcyclohexylH) | null | [('m', [], '2H', 7.52, 7.43), ('m', [], '3H', 7.03, 6.94), ('m', [], '1H', 2.53, 2.45), ('m', [], '2H', 1.85, 1.72), ('m', [], '4H', 1.68, 1.44), ('m', [], '4H', 1.24, 1.06)] | 16 | 7 | 16 |
10.1021_acscatal.1c05474 | COc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1 | 12 | 12 | [0.41589658 0.09003907 0.57883082 0.20429688] | [0.11819637 0.21796876 0.87818797 0.27890627] | 1H NMR | 400 MHz | C6D6 | 6.61-6.50 (m, 4H, CPh), 3.21 (s, 3H, OCH3) | null | [('m', [], '4H', 6.61, 6.5), ('s', [], '3H', 3.21, 3.21)] | 7 | 3 | 7 |
10.1021_acscatal.1c05474 | CC1=CC=C(OC2=C(F)C(F)=NC(F)=C2F)C=C1 | 13 | 13 | [0.41589658 0.090625 0.57938316 0.20429688] | [0.11819637 0.21796876 0.88150191 0.31230472] | 1H NMR | 400 MHz | C6D6 | 6.74 (d, 3JH-H = 8.6 Hz, 2H, CHb), 6.55 (d, 3JH-H = 8.6 Hz, 2H, CHa), 1.98 (s, 3H, Me) | null | [('d', ['8.6Hz'], '2H', 6.74, 6.74), ('d', ['8.6Hz'], '2H', 6.55, 6.55), ('s', [], '3H', 1.98, 1.98)] | 7 | 3 | 7 |
10.1021_acscatal.1c05474 | [H]C1C([H])=C([H])C(OC2C(F)=C(F)N=C(F)C=2F)=CC=1 | 14 | 14 | [0.42915225 0.0909668 0.56778444 0.20390626] | [0.11709173 0.21796876 0.87818797 0.41484378] | 1H NMR | 400 MHz | C6D6 | 6.98-6.91 (m, 2H, CHa), 6.86-6.80 (m, 1H, CHc), 6.63-6.57 (m, 2H, CHb), 13 | null | [('m', [], '2H', 6.98, 6.91), ('m', [], '1H', 6.86, 6.8), ('m', [], '2H', 6.63, 6.57)] | 5 | 3 | 5 |
10.1021_acscatal.1c05474 | FC1C(F)=C(OC2C([H])=C([H])C(Cl)=CC=2)C(F)=C(F)N=1 | 16 | 16 | [0.42970459 0.11679688 0.56667981 0.23066407] | [0.11653942 0.24453126 0.87818797 0.3046875 ] | 1H NMR | 400 MHz | C6D6 | 6.85-6.81 (m, 2H, CHb), 6.70-6.66 (m, 2H, CHa) | null | [('m', [], '2H', 6.85, 6.81), ('m', [], '2H', 6.7, 6.66)] | 4 | 2 | 4 |
10.1021_acscatal.1c05474 | N(C)(C)C1C=CC(NC2C(F)=C(F)N=C(F)C=2F)=CC=1 | 18 | 18 | [0.41589658 0.09082032 0.57938316 0.20429688] | [0.11764406 0.21777346 0.88039733 0.27949219] | 1H NMR | 400 MHz | C6D6 | 6.71-6.67 (m, 2H, CHa), 6.45-6.38 (m, 2H, CHb), 5.5 (s, 1H, NH), 2.47 (s, 6H, NMe2) | null | [('m', [], '2H', 6.71, 6.67), ('m', [], '2H', 6.45, 6.38), ('s', [], '1H', 5.5, 5.5), ('s', [], '6H', 2.47, 2.47)] | 11 | 4 | 11 |
10.1021_acscatal.1c05474 | COc1ccc(Nc2c(F)c(F)nc(F)c2F)cc1 | 19 | 19 | [0.41865818 0.08964844 0.58104013 0.20410158] | [0.11764406 0.21777346 0.87929265 0.33632814] | 1H NMR | 400 MHz | C6D6 | 7.09 (d, 3JH-H = 4.9 Hz, 2H, CHa), 6.63 (m, 2H, CHb), 5.47 (s, 1H, NH), 3.30 (s, 3H, OCH3) | null | [('d', ['4.9Hz'], '2H', 7.09, 7.09), ('m', [], '2H', 6.63, 6.63), ('s', [], '1H', 5.47, 5.47), ('s', [], '3H', 3.3, 3.3)] | 8 | 4 | 8 |
10.1021_acscatal.1c05474 | CC1C=CC(NC2C(F)=C(F)N=C(F)C=2F)=CC=1 | 20 | 20 | [0.42197211 0.09067383 0.57441231 0.20429688] | [0.11764406 0.21796876 0.87763573 0.27890627] | 1H NMR | 400 MHz | C6D6 | 6.86-6.78 (m, 2H, CHa), 6.49-6.41 (m, 2H, CHb), 5.26 (s, 1H, NH), 2.05 (s, 3H, CH3) | null | [('m', [], '2H', 6.86, 6.78), ('m', [], '2H', 6.49, 6.41), ('s', [], '1H', 5.26, 5.26), ('s', [], '3H', 2.05, 2.05)] | 8 | 4 | 8 |
10.1021_acscatal.1c05474 | FC1C(F)=C(NC2C([H])=C([H])C(Cl)=CC=2)C(F)=C(F)N=1 | 23 | 23 | [0.42915225 0.09047852 0.56667981 0.20410158] | [0.11709173 0.21796876 0.87929265 0.27890627] | 1H NMR | 400 MHz | C6D6 | 6.98-6.92 (m, 2H, CHb), 6.20-6.13 (m, 2H, CHa), 5.16 (s, 1H, NH) | null | [('m', [], '2H', 6.98, 6.92), ('m', [], '2H', 6.2, 6.13), ('s', [], '1H', 5.16, 5.16)] | 5 | 3 | 5 |
10.1021_acscatal.1c05474 | COC1C=CC(OC2C(F)=C(F)C(C(F)(F)F)=C(F)C=2F)=CC=1 | 25 | 25 | [0.41589658 0.09003907 0.57883082 0.22167971] | [0.11709173 0.23632814 0.87818797 0.29726564] | 1H NMR | 400 MHz | C6D6 | 6.66-6.61 (m, 2H, CHa), 6.58-6.53 (m, 2H, CHb), 3.21 (s, 3H, OCH3) | null | [('m', [], '2H', 6.66, 6.61), ('m', [], '2H', 6.58, 6.53), ('s', [], '3H', 3.21, 3.21)] | 7 | 3 | 7 |
10.1021_acscatal.1c05474 | COc1ccc(Oc2c(F)c(F)c(C#N)c(F)c2F)cc1 | 26 | 26 | [0.41589658 0.09018555 0.57883082 0.22148439] | [0.11709173 0.23632814 0.87763573 0.29726564] | 1H NMR | 400 MHz | C6D6 | 6.71-6.66 (m, 2H, CHa), 6.62-6.57 (m, 2H, CHb), 3.24 (s, 3H, OCH3) | null | [('m', [], '2H', 6.71, 6.66), ('m', [], '2H', 6.62, 6.57), ('s', [], '3H', 3.24, 3.24)] | 7 | 3 | 7 |
10.1021_acscatal.1c05474 | O(C)C1C=CC(OC2C(F)=C(OC3C=CC(OC)=C([H])C=3[H])C(C#N)=C(F)C=2F)=CC=1[H] | 27 | 27 | [0.39711774 0.09042969 0.59705738 0.22187501] | [0.11819637 0.23632814 0.87708339 0.29726564] | 1H NMR | 400 MHz | C6D6 | 6.75-6.71 (m, 2H, Ha), 6.70-6.66 (m, 2H, CHc), 6.58-6.56 (m, 2H, CHb), 6.56-6.53 (m, 2H, CHd), 3.19 (s, 3H, OCH3), 3.18 (s, 3H, OCH3) | null | [('m', [], '2H', 6.75, 6.71), ('m', [], '2H', 6.7, 6.66), ('m', [], '2H', 6.58, 6.56), ('m', [], '2H', 6.56, 6.53), ('s', [], '3H', 3.19, 3.19), ('s', [], '3H', 3.18, 3.18)] | 14 | 6 | 14 |
10.1021_acscatal.1c05474 | [H]/C(CCCCC)=C(/F)CCCCC | 33 | 33 | [0.38054815 0.08759766 0.61583627 0.13994142] | [0.11819637 0.15546876 0.87708339 0.19257813] | 19F NMR | 376.5 MHz | C6D6 | -109.3 (m, 1F) | null | [(-109.3, 'm', None)] | 1 | 1 | 1 |
10.1021_acscatal.1c05474 | [H]/C(=C(/C)F)c1ccccc1 | 34 | 34 | [0.44351255 0.08769531 0.55342416 0.14550782] | [0.11819637 0.16718751 0.87708339 0.2046875 ] | 19F NMR | 376.5 MHz | C6D6 | -94.8 (m, 1F) | null | [(-94.8, 'm', None)] | 1 | 1 | 1 |
10.1021_acscatal.1c05474 | [H]/C(=C(/F)C1CCCCC1)c1ccccc1 | 35 | 35 | [0.42362906 0.08730469 0.572203 0.14843751] | [0.11709173 0.16992189 0.87708339 0.20742189] | 19F NMR | 376.5 MHz | C6D6 | -105.6 | null | [(-105.6, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.1c05474 | [H]/C(=C(/F)CO)c1ccccc1 | 36 | 36 | [0.42418137 0.0878418 0.57054603 0.14531251] | [0.11653942 0.16699221 0.87818797 0.2046875 ] | 19F NMR | 376.5 MHz | C6D6 | -112.9 (m, 1F) | null | [(-112.9, 'm', None)] | 1 | 1 | 1 |
10.1002_anie.202008012 | O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1C=CCCCCC1 | 3 | 3 | [0.53951683 0.60703127 0.7031408 0.63750003] | [0.14980437 0.69648442 0.85073401 0.90937504] | 13C NMR | 126 MHz | CDCl3 | 155.62, 151.64, 145.30, 133.15, 129.34, 125.28, 121.80, 78.79, 40.46, 35.98, 28.93, 23.97 | null | [(155.62, None, None), (151.64, None, None), (145.3, None, None), (133.15, None, None), (129.34, None, None), (125.28, None, None), (121.8, None, None), (78.79, None, None), (40.46, None, None), (35.98, None, None), (28.93, None, None), (23.97, None, None)] | 15 | 13 | 12 |
10.1002_anie.201503151 | O=C1C=CC(O)CO1 | 2 | 2 | [0.14647289 0.63437502 0.18590304 0.70156252] | [0.14457721 0.72890627 0.85330888 0.84843753] | 1H NMR | 500 MHz | CDCl3 | 6.95 (dd, J = 7.5, 5.0 Hz, 1H), 6.09 (dd, J = 7.0, 1.0 Hz, 1H), 4.53-4.36 (m, 3H), 2.01 (br, 1H) | null | [('dd', ['7.5Hz', '5.0Hz'], '1H', 6.95, 6.95), ('dd', ['7.0Hz', '1.0Hz'], '1H', 6.09, 6.09), ('m', [], '3H', 4.53, 4.36), ('br', [], '1H', 2.01, 2.01)] | 6 | 5 | 6 |
10.1002_anie.201503151 | O=C1C=CC(O)CO1 | 2 | 2 | [0.14647289 0.63437502 0.18590304 0.70156252] | [0.14457721 0.72890627 0.85330888 0.84843753] | 13C NMR | 101 MHz | CDCl3 | 163.2, 146.5, 122.1, 72.1, 61.0 | null | [(163.2, None, None), (146.5, None, None), (122.1, None, None), (72.1, None, None), (61.0, None, None)] | 5 | 5 | 5 |
10.1002_anie.201503151 | CC1(C)OC(=O)C=CC1O | 6 | 6 | [0.1469784 0.38847659 0.21320084 0.48671877] | [0.1440717 0.51250003 0.85330888 0.62968753] | 1H NMR | 400 MHz | CDCl3 | 6.83 (dd, J = 9.8, 4.0 Hz, 1H), 6.05 (d, J = 9.8 Hz, 1H), 4.20 (br, 1H), 2.48 (d, J = 7.2 Hz, 1H), 1.46 (d, J = 2.0 Hz, 6H) | null | [('dd', ['9.8Hz', '4.0Hz'], '1H', 6.83, 6.83), ('d', ['9.8Hz'], '1H', 6.05, 6.05), ('br', [], '1H', 4.2, 4.2), ('d', ['7.2Hz'], '1H', 2.48, 2.48), ('d', ['2.0Hz'], '6H', 1.46, 1.46)] | 10 | 5 | 10 |
10.1002_anie.201503151 | CC1(C)OC(=O)C=CC1O | 6 | 6 | [0.1469784 0.38847659 0.21320084 0.48671877] | [0.1440717 0.51250003 0.85330888 0.62968753] | 13C NMR | 100 MHz | CDCl3 | 163.7, 146.4, 121.3, 84.0, 68.6, 26.6, 22.0 | null | [(163.7, None, None), (146.4, None, None), (121.3, None, None), (84.0, None, None), (68.6, None, None), (26.6, None, None), (22.0, None, None)] | 7 | 6 | 7 |
10.1021_acs.orglett.4c01726 | C/C=C/CO | 2 | 2 | [0.43929231 0.09340821 0.55707725 0.13183595] | [0.11475184 0.19316407 0.84926471 0.30273439] | 1H NMR | 400 MHz | CDCl3 | 5.86-5.47 (m, 2H), 4.15-3.90 (m, 2H), 1.69 (d, J = 5.5 Hz, 3H) | null | [('m', [], '2H', 5.86, 5.47), ('m', [], '2H', 4.15, 3.9), ('d', ['5.5Hz'], '3H', 1.69, 1.69)] | 8 | 5 | 7 |
10.1021_acs.orglett.4c01726 | C/C=C/CO | 2 | 2 | [0.43929231 0.09340821 0.55707725 0.13183595] | [0.11475184 0.19316407 0.84926471 0.30273439] | 13C NMR | 101 MHz | CDCl3 | 130.3, 128.2, 63.8, 17.8 | null | [(130.3, None, None), (128.2, None, None), (63.8, None, None), (17.8, None, None)] | 4 | 4 | 4 |
10.1021_acs.orglett.4c01726 | C/C=C/CCl | 3 | 3 | [0.45344673 0.09375001 0.54342836 0.13125001] | [0.11626839 0.22617188 0.85634199 0.2730469 ] | 1H NMR | 400 MHz | CDCl3 | 5.90-5.72 (m, 1H), 5.72-5.53 (m, 1H), 4.02 (dt, J = 7.1, 1.1 Hz, 2H), 1.73 (dq, J = 6.4, 1.2 Hz, 3H) | null | [('m', [], '1H', 5.9, 5.72), ('m', [], '1H', 5.72, 5.53), ('dt', ['7.1Hz', '1.1Hz'], '2H', 4.02, 4.02), ('dq', ['6.4Hz', '1.2Hz'], '3H', 1.73, 1.73)] | 7 | 4 | 7 |
10.1021_acs.orglett.4c01726 | C/C=C/CCl | 3 | 3 | [0.45344673 0.09375001 0.54342836 0.13125001] | [0.11626839 0.22617188 0.85634199 0.2730469 ] | 13C NMR | 101 MHz | CDCl3 | 131.1, 127.3, 45.5, 17.7 | null | [(131.1, None, None), (127.3, None, None), (45.5, None, None), (17.7, None, None)] | 4 | 4 | 4 |
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