Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c8qo00368h | CC(C)(CC)C1CCc2c(c3ccccc3c3ccccc23)C1 | 10 | 10 | [0.40761179 0.25859376 0.58656333 0.33984379] | [0.14802163 0.36738282 0.84946742 0.52968751] | 13C NMR | 150 MHz | CDCl3 | 132.13, 131.73, 130.57, 130.32, 129.33, 129.18, 126.54, 126.51, 125.47, 123.45, 123.24, 122.77, 122.70, 41.76, 34.88, 32.62, 28.35, 28.12, 24.10, 23.96, 23.86, 8.28 | null | [(132.13, None, None), (131.73, None, None), (130.57, None, None), (130.32, None, None), (129.33, None, None), (129.18, None, None), (126.54, None, None), (126.51, None, None), (125.47, None, None), (123.45, None, None), (123.24, None, None), (122.77, None, None), (122.7, None, None), (41.76, None, None), (34.88, None,... | 23 | 22 | 22 |
10.1039_c8qo00368h | C(=O)(OCC)C1CCc2c(c3ccccc3c3ccccc23)C1 | 11 | 11 | [0.40595484 0.11191407 0.59042955 0.18847658] | [0.14691699 0.21953126 0.84836274 0.38046877] | 1H NMR | 600 MHz | CDCl3 | 8.73-8.68 (m, 2H), 8.06 (ddd, J = 27.0, 6.7, 3.9 Hz, 2H), 7.63 (dt, J = 6.1, 3.3 Hz, 4H), 4.26 (qt, J = 6.8, 3.5 Hz, 2H), 3.51 (dd, J = 16.7, 5.3 Hz, 1H), 3.40-3.29 (m, 2H), 3.20-3.12 (m, 1H), 2.88 (tdd, J = 10.9, 5.2, 2.8 Hz, 1H), 2.50-2.43 (m, 1H), 2.01 (qd, J = 11.9, 5.4 Hz, 1H), 1.35 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 8.73, 8.68), ('ddd', ['27.0Hz', '6.7Hz', '3.9Hz'], '2H', 8.06, 8.06), ('dt', ['6.1Hz', '3.3Hz'], '4H', 7.63, 7.63), ('qt', ['6.8Hz', '3.5Hz'], '2H', 4.26, 4.26), ('dd', ['16.7Hz', '5.3Hz'], '1H', 3.51, 3.51), ('m', [], '2H', 3.4, 3.29), ('m', [], '1H', 3.2, 3.12), ('tdd', ['10.9Hz', '5.2Hz', '2.8Hz'], ... | 20 | 14 | 20 |
10.1039_c8qo00368h | C(=O)(OCC)C1CCc2c(c3ccccc3c3ccccc23)C1 | 11 | 11 | [0.40595484 0.11191407 0.59042955 0.18847658] | [0.14691699 0.21953126 0.84836274 0.38046877] | 13C NMR | 150 MHz | CDCl3 | 175.67, 131.44, 131.37, 129.37, 129.35, 129.26, 128.37, 126.70, 125.78, 123.40, 123.35, 123.31, 123.27, 122.78, 122.76, 60.62, 39.90, 29.17, 26.35, 25.51, 14.33 | null | [(175.67, None, None), (131.44, None, None), (131.37, None, None), (129.37, None, None), (129.35, None, None), (129.26, None, None), (128.37, None, None), (126.7, None, None), (125.78, None, None), (123.4, None, None), (123.35, None, None), (123.31, None, None), (123.27, None, None), (122.78, None, None), (122.76, None... | 21 | 21 | 21 |
10.1039_c8qo00368h | c1ccc2c(c1)c1c(c3ccccc32)COCC1 | 11 | 11 | [0.43246616 0.40859376 0.56170895 0.48437504] | [0.14802163 0.51640628 0.85940918 0.63984379] | 1H NMR | 600 MHz | CDCl3 | 8.74-8.69 (m, 2H), 8.04-7.97 (m, 1H), 7.73 (dd, J = 7.9, 1.6 Hz, 1H), 7.68-7.58 (m, 4H), 5.25 (t, J = 1.8 Hz, 2H), 4.18 (t, J = 5.6 Hz, 2H), 3.21 (ddd, J = 7.7, 4.7, 1.8 Hz, 2H) | null | [('m', [], '2H', 8.74, 8.69), ('m', [], '1H', 8.04, 7.97), ('dd', ['7.9Hz', '1.6Hz'], '1H', 7.73, 7.73), ('m', [], '4H', 7.68, 7.58), ('t', ['1.8Hz'], '2H', 5.25, 5.25), ('t', ['5.6Hz'], '2H', 4.18, 4.18), ('ddd', ['7.7Hz', '4.7Hz', '1.8Hz'], '2H', 3.21, 3.21)] | 14 | 11 | 14 |
10.1039_c8qo00368h | c1ccc2c(c1)c1c(c3ccccc32)COCC1 | 11 | 11 | [0.43246616 0.40859376 0.56170895 0.48437504] | [0.14802163 0.51640628 0.85940918 0.63984379] | 13C NMR | 150 MHz | CDCl3 | 130.98, 129.42, 129.09, 128.70, 127.93, 127.29, 126.84, 126.13, 126.06, 123.07, 123.04, 122.88, 121.72, 66.46, 64.82, 25.72 | null | [(130.98, None, None), (129.42, None, None), (129.09, None, None), (128.7, None, None), (127.93, None, None), (127.29, None, None), (126.84, None, None), (126.13, None, None), (126.06, None, None), (123.07, None, None), (123.04, None, None), (122.88, None, None), (121.72, None, None), (66.46, None, None), (64.82, None,... | 17 | 17 | 16 |
10.1039_c8qo00368h | c1ccc2c(c1)c1c(c3ccccc32)CC2(CC1)OCCO2 | 11 | 11 | [0.41700123 0.66796882 0.57938316 0.74531254] | [0.14802163 0.77578126 0.84836274 0.89921878] | 1H NMR | 600 MHz | CDCl3 | 8.70 (dt, J = 6.2, 3.4 Hz, 2H), 8.08 (dd, J = 6.1, 3.4 Hz, 1H), 8.00-7.94 (m, 1H), 7.62 (dt, J = 6.2, 3.4 Hz, 4H), 4.19-4.05 (m, 4H), 3.47-3.35 (m, 4H), 2.17 (t, J = 6.6 Hz, 2H) | null | [('dt', ['6.2Hz', '3.4Hz'], '2H', 8.7, 8.7), ('dd', ['6.1Hz', '3.4Hz'], '1H', 8.08, 8.08), ('m', [], '1H', 8.0, 7.94), ('dt', ['6.2Hz', '3.4Hz'], '4H', 7.62, 7.62), ('m', [], '4H', 4.19, 4.05), ('m', [], '4H', 3.47, 3.35), ('t', ['6.6Hz'], '2H', 2.17, 2.17)] | 18 | 12 | 18 |
10.1039_c8qo00368h | c1ccc2c(c1)c1c(c3ccccc32)CC2(CC1)OCCO2 | 11 | 11 | [0.41700123 0.66796882 0.57938316 0.74531254] | [0.14802163 0.77578126 0.84836274 0.89921878] | 13C NMR | 150 MHz | CDCl3 | 131.44, 131.25, 129.63, 129.45, 128.95, 127.88, 126.67, 126.65, 125.83, 125.78, 123.69, 123.13, 122.81, 122.75, 108.45, 64.66, 37.06, 31.15, 25.91 | null | [(131.44, None, None), (131.25, None, None), (129.63, None, None), (129.45, None, None), (128.95, None, None), (127.88, None, None), (126.67, None, None), (126.65, None, None), (125.83, None, None), (125.78, None, None), (123.69, None, None), (123.13, None, None), (122.81, None, None), (122.75, None, None), (108.45, No... | 20 | 19 | 19 |
10.1039_c8qo00368h | c1ccc2c(c1)c1c(c3ccccc32)CC(C2CCC3(CC2)OCCO3)CC1 | 12 | 12 | [0.38165278 0.42734377 0.61528393 0.50546877] | [0.14802163 0.53437504 0.84891508 0.71406254] | 1H NMR | 600 MHz | CDCl3 | 8.69 (dt, J = 7.3, 2.5 Hz, 2H), 8.12-8.03 (m, 2H), 7.64-7.58 (m, 4H), 3.99 (s, 4H), 3.31 (ddd, J = 30.5, 16.7, 4.6 Hz, 2H), 3.10-3.02 (m, 1H), 2.90-2.82 (m, 1H), 2.21 (ddd, J = 13.0, 6.1, 2.8 Hz, 1H), 1.99-1.91 (m, 2H), 1.87 (dt, J = 12.8, 2.7 Hz, 2H), 1.75 (d, J = 13.2 Hz, 1H), 1.63 (tt, J = 13.1, 3.6 Hz, 2H), 1.57-1.... | null | [('dt', ['7.3Hz', '2.5Hz'], '2H', 8.69, 8.69), ('m', [], '2H', 8.12, 8.03), ('m', [], '4H', 7.64, 7.58), ('s', [], '4H', 3.99, 3.99), ('ddd', ['30.5Hz', '16.7Hz', '4.6Hz'], '2H', 3.31, 3.31), ('m', [], '1H', 3.1, 3.02), ('m', [], '1H', 2.9, 2.82), ('ddd', ['13.0Hz', '6.1Hz', '2.8Hz'], '1H', 2.21, 2.21), ('m', [], '2H',... | 28 | 16 | 28 |
10.1039_c8qo00368h | c1ccc2c(c1)c1c(c3ccccc32)CC(C2CCC3(CC2)OCCO3)CC1 | 12 | 12 | [0.38165278 0.42734377 0.61528393 0.50546877] | [0.14802163 0.53437504 0.84891508 0.71406254] | 13C NMR | 150 MHz | CDCl3 | 131.91, 131.68, 130.16, 129.98, 129.31, 129.21, 126.55, 126.52, 125.52, 125.50, 123.43, 123.29, 122.74, 122.70, 109.12, 64.29, 41.34, 38.63, 34.89, 30.93, 27.43, 27.31, 27.26, 26.36 | null | [(131.91, None, None), (131.68, None, None), (130.16, None, None), (129.98, None, None), (129.31, None, None), (129.21, None, None), (126.55, None, None), (126.52, None, None), (125.52, None, None), (125.5, None, None), (123.43, None, None), (123.29, None, None), (122.74, None, None), (122.7, None, None), (109.12, None... | 26 | 23 | 24 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 12 | 12 | [0.41921052 0.74218757 0.57717391 0.82031257] | [0.14857395 0.85000001 0.84781045 0.90000006] | 1H NMR | 600 MHz | CDCl3 | 8.79-8.74 (m, 2H), 7.94 (dd, J = 8.1, 1.3 Hz, 1H), 7.75-7.61 (m, 4H), 7.57-7.40 (m, 6H), 4.12 (q, J = 7.1 Hz, 2H), 0.97 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.79, 8.74), ('dd', ['8.1Hz', '1.3Hz'], '1H', 7.94, 7.94), ('m', [], '4H', 7.75, 7.61), ('m', [], '6H', 7.57, 7.4), ('q', ['7.1Hz'], '2H', 4.12, 4.12), ('t', ['7.1Hz'], '3H', 0.97, 0.97)] | 18 | 13 | 18 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 12 | 12 | [0.41921052 0.74218757 0.57717391 0.82031257] | [0.14857395 0.85000001 0.84781045 0.90000006] | 13C NMR | 150 MHz | CDCl3 | 169.20, 138.07, 136.44, 130.80, 130.64, 130.60, 130.31, 129.88, 128.05, 127.90, 127.77, 127.42, 127.39, 127.05, 126.83, 125.86, 122.78, 122.62, 61.12, 13.70 | null | [(169.2, None, None), (138.07, None, None), (136.44, None, None), (130.8, None, None), (130.64, None, None), (130.6, None, None), (130.31, None, None), (129.88, None, None), (128.05, None, None), (127.9, None, None), (127.77, None, None), (127.42, None, None), (127.39, None, None), (127.05, None, None), (126.83, None, ... | 23 | 21 | 20 |
10.1039_c8qo00368h | CCOC(=O)c1c(-c2ccc(C)cc2)c2ccccc2c2ccccc12 | 13 | 13 | [0.39822237 0.2046875 0.59705738 0.28281252] | [0.14802163 0.3121094 0.84836274 0.45507816] | 1H NMR | 600 MHz | CDCl3 | 8.76 (dd, J = 8.3, 3.4 Hz, 2H), 7.92 (dd, J = 8.1, 1.4 Hz, 1H), 7.73-7.62 (m, 4H), 7.51 (ddd, J = 8.2, 6.8, 1.1 Hz, 1H), 7.35-7.27 (m, 4H), 4.15 (q, J = 7.1 Hz, 2H), 2.47 (s, 3H), 1.02 (t, J = 7.1 Hz, 3H) | null | [('dd', ['8.3Hz', '3.4Hz'], '2H', 8.76, 8.76), ('dd', ['8.1Hz', '1.4Hz'], '1H', 7.92, 7.92), ('m', [], '4H', 7.73, 7.62), ('ddd', ['8.2Hz', '6.8Hz', '1.1Hz'], '1H', 7.51, 7.51), ('m', [], '4H', 7.35, 7.27), ('q', ['7.1Hz'], '2H', 4.15, 4.15), ('s', [], '3H', 2.47, 2.47), ('t', ['7.1Hz'], '3H', 1.02, 1.02)] | 20 | 13 | 20 |
10.1039_c8qo00368h | CCOC(=O)c1c(-c2ccc(C)cc2)c2ccccc2c2ccccc12 | 13 | 13 | [0.39822237 0.2046875 0.59705738 0.28281252] | [0.14802163 0.3121094 0.84836274 0.45507816] | 13C NMR | 150 MHz | CDCl3 | 169.32, 137.44, 136.49, 134.99, 130.99, 130.68, 130.59, 130.16, 129.82, 128.73, 127.94, 127.83, 127.35, 127.34, 126.95, 126.77, 125.80, 122.77, 122.60, 61.09, 21.32, 13.75 | null | [(169.32, None, None), (137.44, None, None), (136.49, None, None), (134.99, None, None), (130.99, None, None), (130.68, None, None), (130.59, None, None), (130.16, None, None), (129.82, None, None), (128.73, None, None), (127.94, None, None), (127.83, None, None), (127.35, None, None), (127.34, None, None), (126.95, No... | 24 | 22 | 22 |
10.1039_c8qo00368h | C(F)(F)(F)c1ccc(-c2c(C(=O)OCC)c3ccccc3c3ccccc23)cc1 | 13 | 13 | [0.39601308 0.48281251 0.59981898 0.56015627] | [0.14802163 0.59062503 0.84836274 0.75156256] | 1H NMR | 600 MHz | CDCl3 | 8.78 (d, J = 8.3 Hz, 2H), 7.95 (d, J = 8.1 Hz, 1H), 7.78 (d, J = 7.9 Hz, 2H), 7.76-7.70 (m, 2H), 7.68 (t, J = 7.5 Hz, 1H), 7.59 (d, J = 7.9 Hz, 2H), 7.56-7.51 (m, 2H), 4.14 (q, J = 7.1 Hz, 2H), 0.98 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.3Hz'], '2H', 8.78, 8.78), ('d', ['8.1Hz'], '1H', 7.95, 7.95), ('d', ['7.9Hz'], '2H', 7.78, 7.78), ('m', [], '2H', 7.76, 7.7), ('t', ['7.5Hz'], '1H', 7.68, 7.68), ('d', ['7.9Hz'], '2H', 7.59, 7.59), ('m', [], '2H', 7.56, 7.51), ('q', ['7.1Hz'], '2H', 4.14, 4.14), ('t', ['7.1Hz'], '3H', 0.98, 0.98)] | 17 | 12 | 17 |
10.1039_c8qo00368h | C(F)(F)(F)c1ccc(-c2c(C(=O)OCC)c3ccccc3c3ccccc23)cc1 | 13 | 13 | [0.39601308 0.48281251 0.59981898 0.56015627] | [0.14802163 0.59062503 0.84836274 0.75156256] | 13C NMR | 150 MHz | CDCl3 | 168.79, 142.07, 134.87, 130.84, 130.81, 130.63, 130.17, 130.14 (q, 1JC-F = 32.5 Hz), 130.06, 130.03, 127.72, 127.60, 127.56, 127.46, 127.10, 125.97, 125.05 (q, 2JC-F = 3.4 Hz), 123.28, 122.85, 122.82, 61.30, 13.61 | null | [(168.79, None, None), (142.07, None, None), (134.87, None, None), (130.84, None, None), (130.81, None, None), (130.63, None, None), (130.17, None, None), (130.14, 'q', 32.5), (130.06, None, None), (130.03, None, None), (127.72, None, None), (127.6, None, None), (127.56, None, None), (127.46, None, None), (127.1, None,... | 24 | 22 | 22 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccc3c(c2)OCO3)c2ccccc2c2ccccc12 | 13 | 13 | [0.40485019 0.77890631 0.59042955 0.85703131] | [0.14912627 0.88750003 0.84946742 0.90000006] | 1H NMR | 600 MHz | CDCl3 | 8.75 (dd, J = 8.4, 2.8 Hz, 2H), 7.91 (dd, J = 8.0, 1.2 Hz, 1H), 7.75-7.62 (m, 4H), 7.54 (t, J = 7.6 Hz, 1H), 6.99-6.86 (m, 3H), 6.06 (dd, J = 12.3, 1.4 Hz, 2H), 4.22 (q, J = 7.1 Hz, 2H), 1.12 (t, J = 7.1 Hz, 3H) | null | [('dd', ['8.4Hz', '2.8Hz'], '2H', 8.75, 8.75), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.91, 7.91), ('m', [], '4H', 7.75, 7.62), ('t', ['7.6Hz'], '1H', 7.54, 7.54), ('m', [], '3H', 6.99, 6.86), ('dd', ['12.3Hz', '1.4Hz'], '2H', 6.06, 6.06), ('q', ['7.1Hz'], '2H', 4.22, 4.22), ('t', ['7.1Hz'], '3H', 1.12, 1.12)] | 18 | 14 | 18 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccc3c(c2)OCO3)c2ccccc2c2ccccc12 | 13 | 13 | [0.40485019 0.77890631 0.59042955 0.85703131] | [0.14912627 0.88750003 0.84946742 0.90000006] | 13C NMR | 150 MHz | CDCl3 | 169.22, 147.33, 147.24, 135.83, 131.55, 130.98, 130.91, 130.59, 129.86, 127.78, 127.75, 127.42, 127.39, 127.07, 126.86, 125.82, 123.82, 122.78, 122.63, 111.03, 108.10, 101.13, 61.15, 13.97 | null | [(169.22, None, None), (147.33, None, None), (147.24, None, None), (135.83, None, None), (131.55, None, None), (130.98, None, None), (130.91, None, None), (130.59, None, None), (129.86, None, None), (127.78, None, None), (127.75, None, None), (127.42, None, None), (127.39, None, None), (127.07, None, None), (126.86, No... | 24 | 24 | 24 |
10.1039_c8qo00368h | c1([N+](=O)[O-])ccc(-c2c(C(=O)OCC)c3ccccc3c3ccccc23)cc1 | 14 | 14 | [0.39269917 0.26015626 0.60258057 0.33750002] | [0.1474693 0.36777346 0.84891508 0.52890627] | 1H NMR | 600 MHz | CDCl3 | 8.78 (ddd, J = 8.4, 3.8, 1.0 Hz, 2H), 8.41-8.34 (m, 2H), 7.94 (dd, J = 8.2, 1.3 Hz, 1H), 7.75 (dddd, J = 14.0, 8.3, 6.9, 1.3 Hz, 2H), 7.69 (ddd, J = 8.2, 7.1, 1.2 Hz, 1H), 7.66-7.61 (m, 2H), 7.54 (ddd, J = 8.1, 6.9, 1.2 Hz, 1H), 7.46 (dd, J = 8.2, 1.2 Hz, 1H), 4.15 (q, J = 7.2 Hz, 2H), 1.03 (t, J = 7.2 Hz, 3H) | null | [('ddd', ['8.4Hz', '3.8Hz', '1.0Hz'], '2H', 8.78, 8.78), ('m', [], '2H', 8.41, 8.34), ('dd', ['8.2Hz', '1.3Hz'], '1H', 7.94, 7.94), ('dddd', ['14.0Hz', '8.3Hz', '6.9Hz', '1.3Hz'], '2H', 7.75, 7.75), ('ddd', ['8.2Hz', '7.1Hz', '1.2Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.66, 7.61), ('ddd', ['8.1Hz', '6.9Hz', '1.2Hz'],... | 17 | 12 | 17 |
10.1039_c8qo00368h | c1([N+](=O)[O-])ccc(-c2c(C(=O)OCC)c3ccccc3c3ccccc23)cc1 | 14 | 14 | [0.39269917 0.26015626 0.60258057 0.33750002] | [0.1474693 0.36777346 0.84891508 0.52890627] | 13C NMR | 150 MHz | CDCl3 | 168.57, 147.59, 145.33, 133.98, 131.48, 130.85, 130.64, 130.16, 129.75, 127.91, 127.73, 127.41, 127.26, 127.16, 126.04, 123.32, 122.96, 122.91, 61.45, 13.84 | null | [(168.57, None, None), (147.59, None, None), (145.33, None, None), (133.98, None, None), (131.48, None, None), (130.85, None, None), (130.64, None, None), (130.16, None, None), (129.75, None, None), (127.91, None, None), (127.73, None, None), (127.41, None, None), (127.26, None, None), (127.16, None, None), (126.04, No... | 23 | 21 | 20 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccc3ccccc3c2)c2ccccc2c2ccccc12 | 14 | 14 | [0.39932699 0.55703126 0.59540041 0.63515626] | [0.14912627 0.66484378 0.84891508 0.82578131] | 1H NMR | 600 MHz | CDCl3 | 8.80 (dd, J = 8.4, 5.0 Hz, 2H), 8.04-7.93 (m, 4H), 7.92-7.87 (m, 1H), 7.77-7.64 (m, 4H), 7.57 (dddd, J = 13.8, 11.2, 6.0, 1.6 Hz, 3H), 7.50 (ddd, J = 8.2, 6.9, 1.2 Hz, 1H), 4.05 (p, J = 7.1 Hz, 2H), 0.83 (t, J = 7.1 Hz, 3H) | null | [('dd', ['8.4Hz', '5.0Hz'], '2H', 8.8, 8.8), ('m', [], '4H', 8.04, 7.93), ('m', [], '1H', 7.92, 7.87), ('m', [], '4H', 7.77, 7.64), ('dddd', ['13.8Hz', '11.2Hz', '6.0Hz', '1.6Hz'], '3H', 7.57, 7.57), ('ddd', ['8.2Hz', '6.9Hz', '1.2Hz'], '1H', 7.5, 7.5), ('p', ['7.1Hz'], '2H', 4.05, 4.05), ('t', ['7.1Hz'], '3H', 0.83, 0... | 20 | 17 | 20 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccc3ccccc3c2)c2ccccc2c2ccccc12 | 14 | 14 | [0.39932699 0.55703126 0.59540041 0.63515626] | [0.14912627 0.66484378 0.84891508 0.82578131] | 13C NMR | 150 MHz | CDCl3 | 169.20, 136.34, 135.70, 133.15, 132.79, 131.01, 130.91, 130.64, 129.98, 129.17, 128.48, 128.12, 128.02, 127.84, 127.77, 127.51, 127.47, 127.15, 126.92, 126.37, 126.33, 125.92, 122.86, 122.70, 61.12, 13.65 | null | [(169.2, None, None), (136.34, None, None), (135.7, None, None), (133.15, None, None), (132.79, None, None), (131.01, None, None), (130.91, None, None), (130.64, None, None), (129.98, None, None), (129.17, None, None), (128.48, None, None), (128.12, None, None), (128.02, None, None), (127.84, None, None), (127.77, None... | 27 | 27 | 26 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C)c2ccccc2c2ccccc12 | 15 | 15 | [0.43357079 0.09365235 0.56170895 0.17177736] | [0.14691699 0.20078125 0.84836274 0.32500003] | 1H NMR | 600 MHz | CDCl3 | 8.71 (dd, J = 18.2, 8.1 Hz, 2H), 8.13 (dd, J = 8.1, 1.4 Hz, 1H), 7.76 (dd, J = 8.1, 1.4 Hz, 1H), 7.73-7.65 (m, 2H), 7.65-7.58 (m, 2H), 4.59 (q, J = 7.2 Hz, 2H), 2.72 (s, 3H), 1.49 (t, J = 7.2 Hz, 3H) | null | [('dd', ['18.2Hz', '8.1Hz'], '2H', 8.71, 8.71), ('dd', ['8.1Hz', '1.4Hz'], '1H', 8.13, 8.13), ('dd', ['8.1Hz', '1.4Hz'], '1H', 7.76, 7.76), ('m', [], '2H', 7.73, 7.65), ('m', [], '2H', 7.65, 7.58), ('q', ['7.2Hz'], '2H', 4.59, 4.59), ('s', [], '3H', 2.72, 2.72), ('t', ['7.2Hz'], '3H', 1.49, 1.49)] | 16 | 11 | 16 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C)c2ccccc2c2ccccc12 | 15 | 15 | [0.43357079 0.09365235 0.56170895 0.17177736] | [0.14691699 0.20078125 0.84836274 0.32500003] | 13C NMR | 150 MHz | CDCl3 | 170.36, 130.96, 130.39, 130.37, 129.56, 129.40, 128.12, 127.24, 127.12, 127.00, 126.39, 125.17, 125.09, 122.94, 122.70, 61.48, 17.08, 14.38 | null | [(170.36, None, None), (130.96, None, None), (130.39, None, None), (130.37, None, None), (129.56, None, None), (129.4, None, None), (128.12, None, None), (127.24, None, None), (127.12, None, None), (127.0, None, None), (126.39, None, None), (125.17, None, None), (125.09, None, None), (122.94, None, None), (122.7, None,... | 18 | 18 | 18 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(CC)c2ccccc2c2ccccc12 | 15 | 15 | [0.43357079 0.35273438 0.56281358 0.43085938] | [0.14691699 0.46015626 0.84891508 0.60312502] | 1H NMR | 600 MHz | CDCl3 | 8.76-8.72 (m, 1H), 8.71-8.67 (m, 1H), 8.16 (dd, J = 8.1, 1.4 Hz, 1H), 7.77-7.73 (m, 1H), 7.73-7.57 (m, 4H), 4.59 (q, J = 7.2 Hz, 2H), 3.12 (q, J = 7.6 Hz, 2H), 1.49 (t, J = 7.2 Hz, 3H), 1.41 (t, J = 7.6 Hz, 3H) | null | [('m', [], '1H', 8.76, 8.72), ('m', [], '1H', 8.71, 8.67), ('dd', ['8.1Hz', '1.4Hz'], '1H', 8.16, 8.16), ('m', [], '1H', 7.77, 7.73), ('m', [], '4H', 7.73, 7.57), ('q', ['7.2Hz'], '2H', 4.59, 4.59), ('q', ['7.6Hz'], '2H', 3.12, 3.12), ('t', ['7.2Hz'], '3H', 1.49, 1.49), ('t', ['7.6Hz'], '3H', 1.41, 1.41)] | 18 | 12 | 18 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(CC)c2ccccc2c2ccccc12 | 15 | 15 | [0.43357079 0.35273438 0.56281358 0.43085938] | [0.14691699 0.46015626 0.84891508 0.60312502] | 13C NMR | 150 MHz | CDCl3 | 170.32, 135.39, 130.89, 129.84, 129.74, 129.42, 128.12, 127.12, 127.09, 126.99, 126.43, 125.25, 125.11, 123.21, 122.69, 61.43, 24.43, 15.22, 14.37 | null | [(170.32, None, None), (135.39, None, None), (130.89, None, None), (129.84, None, None), (129.74, None, None), (129.42, None, None), (128.12, None, None), (127.12, None, None), (127.09, None, None), (126.99, None, None), (126.43, None, None), (125.25, None, None), (125.11, None, None), (123.21, None, None), (122.69, No... | 19 | 19 | 19 |
10.1039_c8qo00368h | c1(C(=O)OCC)c(C(C)C)c2ccccc2c2ccccc12 | 15 | 15 | [0.43357079 0.63046881 0.56170895 0.70859381] | [0.14912627 0.73828132 0.84946742 0.86328132] | 1H NMR | 600 MHz | CDCl3 | 8.76 (dd, J = 8.4, 1.3 Hz, 1H), 8.68 (dd, J = 8.2, 1.3 Hz, 1H), 8.39 (d, J = 8.3 Hz, 1H), 7.76-7.56 (m, 5H), 4.57 (q, J = 7.2 Hz, 2H), 3.54 (m, 1H), 1.76-1.59 (m, 6H), 1.48 (t, J = 7.1 Hz, 3H) | null | [('dd', ['8.4Hz', '1.3Hz'], '1H', 8.76, 8.76), ('dd', ['8.2Hz', '1.3Hz'], '1H', 8.68, 8.68), ('d', ['8.3Hz'], '1H', 8.39, 8.39), ('m', [], '5H', 7.76, 7.56), ('q', ['7.2Hz'], '2H', 4.57, 4.57), ('m', [], '1H', 3.54, 3.54), ('m', [], '6H', 1.76, 1.59), ('t', ['7.1Hz'], '3H', 1.48, 1.48)] | 20 | 12 | 20 |
10.1039_c8qo00368h | c1(C(=O)OCC)c(C(C)C)c2ccccc2c2ccccc12 | 15 | 15 | [0.43357079 0.63046881 0.56170895 0.70859381] | [0.14912627 0.73828132 0.84946742 0.86328132] | 13C NMR | 150 MHz | CDCl3 | 170.89, 138.40, 131.40, 129.44, 128.15, 127.15, 126.75, 126.54, 126.21, 125.30, 123.46, 122.59, 61.39, 22.21, 14.29 | null | [(170.89, None, None), (138.4, None, None), (131.4, None, None), (129.44, None, None), (128.15, None, None), (127.15, None, None), (126.75, None, None), (126.54, None, None), (126.21, None, None), (125.3, None, None), (123.46, None, None), (122.59, None, None), (61.39, None, None), (22.21, None, None), (14.29, None, No... | 20 | 19 | 15 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(CCc2ccccc2)c2ccccc2c2ccccc12 | 16 | 16 | [0.40485019 0.09345704 0.59042955 0.17177736] | [0.14802163 0.20117189 0.84946742 0.38085941] | 1H NMR | 600 MHz | CDCl3 | 8.79-8.76 (m, 1H), 8.72 (dd, J = 8.2, 1.3 Hz, 1H), 8.28-8.23 (m, 1H), 7.79 (dd, J = 7.8, 1.5 Hz, 1H), 7.76-7.70 (m, 2H), 7.65 (dddd, J = 21.6, 8.1, 6.9, 1.4 Hz, 2H), 7.41-7.35 (m, 4H), 7.30-7.26 (m, 1H), 4.61 (q, J = 7.1 Hz, 2H), 3.42-3.37 (m, 2H), 3.13-3.08 (m, 2H), 1.50 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 8.79, 8.76), ('dd', ['8.2Hz', '1.3Hz'], '1H', 8.72, 8.72), ('m', [], '1H', 8.28, 8.23), ('dd', ['7.8Hz', '1.5Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.76, 7.7), ('dddd', ['21.6Hz', '8.1Hz', '6.9Hz', '1.4Hz'], '2H', 7.65, 7.65), ('m', [], '4H', 7.41, 7.35), ('m', [], '1H', 7.3, 7.26), ('q', ['7.1Hz'], ... | 22 | 15 | 22 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(CCc2ccccc2)c2ccccc2c2ccccc12 | 16 | 16 | [0.40485019 0.09345704 0.59042955 0.17177736] | [0.14802163 0.20117189 0.84946742 0.38085941] | 13C NMR | 150 MHz | CDCl3 | 170.24, 141.85, 133.13, 130.93, 130.47, 129.82, 129.58, 128.62, 128.19, 128.13, 127.24, 127.22, 127.20, 126.64, 126.21, 125.37, 124.93, 123.32, 122.75, 61.60, 36.94, 33.44, 14.44 | null | [(170.24, None, None), (141.85, None, None), (133.13, None, None), (130.93, None, None), (130.47, None, None), (129.82, None, None), (129.58, None, None), (128.62, None, None), (128.19, None, None), (128.13, None, None), (127.24, None, None), (127.22, None, None), (127.2, None, None), (126.64, None, None), (126.21, Non... | 25 | 23 | 23 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C2CC2)c2ccccc2c2ccccc12 | 16 | 16 | [0.43191387 0.40859376 0.56447055 0.48593752] | [0.14691699 0.51640628 0.84946742 0.65703128] | 1H NMR | 600 MHz | CDCl3 | 8.74-8.65 (m, 3H), 7.89 (dd, J = 8.0, 1.3 Hz, 1H), 7.73-7.58 (m, 4H), 4.59 (q, J = 7.2 Hz, 2H), 2.35 (tt, J = 8.5, 5.8 Hz, 1H), 1.49 (t, J = 7.2 Hz, 3H), 1.20-1.15 (m, 2H), 0.83 (td, J = 6.0, 4.3 Hz, 2H) | null | [('m', [], '3H', 8.74, 8.65), ('dd', ['8.0Hz', '1.3Hz'], '1H', 7.89, 7.89), ('m', [], '4H', 7.73, 7.58), ('q', ['7.2Hz'], '2H', 4.59, 4.59), ('tt', ['8.5Hz', '5.8Hz'], '1H', 2.35, 2.35), ('t', ['7.2Hz'], '3H', 1.49, 1.49), ('m', [], '2H', 1.2, 1.15), ('td', ['6.0Hz', '4.3Hz'], '2H', 0.83, 0.83)] | 18 | 12 | 18 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C2CC2)c2ccccc2c2ccccc12 | 16 | 16 | [0.43191387 0.40859376 0.56447055 0.48593752] | [0.14691699 0.51640628 0.84946742 0.65703128] | 13C NMR | 150 MHz | CDCl3 | 170.02, 134.55, 131.85, 131.66, 130.55, 129.67, 128.06, 127.21, 127.11, 126.70, 126.68, 126.42, 125.11, 122.80, 122.65, 61.37, 14.31, 13.26, 7.27 | null | [(170.02, None, None), (134.55, None, None), (131.85, None, None), (131.66, None, None), (130.55, None, None), (129.67, None, None), (128.06, None, None), (127.21, None, None), (127.11, None, None), (126.7, None, None), (126.68, None, None), (126.42, None, None), (125.11, None, None), (122.8, None, None), (122.65, None... | 20 | 19 | 19 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C2CCC2)c2ccccc2c2ccccc12 | 16 | 16 | [0.42528602 0.68671879 0.56999374 0.76406251] | [0.14802163 0.79414067 0.84946742 0.90000006] | 1H NMR | 600 MHz | CDCl3 | 8.71 (dd, J = 8.3, 1.3 Hz, 1H), 8.67 (dd, J = 8.2, 1.3 Hz, 1H), 8.16 (dd, J = 8.4, 1.2 Hz, 1H), 7.82 (dt, J = 8.2, 1.2 Hz, 1H), 7.71-7.57 (m, 4H), 4.52 (q, J = 7.2 Hz, 2H), 4.32 (tt, J = 10.5, 7.7 Hz, 1H), 2.59 (qq, J = 7.2, 2.3 Hz, 2H), 2.45 (qd, J = 11.0, 8.6 Hz, 2H), 2.10 (qt, J = 10.4, 8.1 Hz, 1H), 1.92-1.84 (m, 1H... | null | [('dd', ['8.3Hz', '1.3Hz'], '1H', 8.71, 8.71), ('dd', ['8.2Hz', '1.3Hz'], '1H', 8.67, 8.67), ('dd', ['8.4Hz', '1.2Hz'], '1H', 8.16, 8.16), ('dt', ['8.2Hz', '1.2Hz'], '1H', 7.82, 7.82), ('m', [], '4H', 7.71, 7.57), ('q', ['7.2Hz'], '2H', 4.52, 4.52), ('tt', ['10.5Hz', '7.7Hz'], '1H', 4.32, 4.32), ('qq', ['7.2Hz', '2.3Hz... | 20 | 13 | 20 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C2CCC2)c2ccccc2c2ccccc12 | 16 | 16 | [0.42528602 0.68671879 0.56999374 0.76406251] | [0.14802163 0.79414067 0.84946742 0.90000006] | 13C NMR | 150 MHz | CDCl3 | 170.77, 137.15, 130.74, 130.21, 129.30, 128.39, 128.21, 127.11, 126.96, 126.49, 126.45, 126.00, 124.90, 123.04, 122.54, 61.41, 39.40, 30.48, 19.05, 14.16 | null | [(170.77, None, None), (137.15, None, None), (130.74, None, None), (130.21, None, None), (129.3, None, None), (128.39, None, None), (128.21, None, None), (127.11, None, None), (126.96, None, None), (126.49, None, None), (126.45, None, None), (126.0, None, None), (124.9, None, None), (123.04, None, None), (122.54, None,... | 21 | 20 | 20 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C2CCCCC2)c2ccccc2c2ccccc12 | 17 | 17 | [0.41921052 0.16777345 0.57717391 0.24550783] | [0.14802163 0.27500002 0.84946742 0.43476563] | 1H NMR | 600 MHz | CDCl3 | 8.75 (dd, J = 8.1, 1.5 Hz, 1H), 8.67 (d, J = 8.1 Hz, 1H), 8.57 (d, J = 8.3 Hz, 1H), 7.76-7.56 (m, 5H), 4.58 (q, J = 7.2 Hz, 2H), 3.61 (s, 1H), 3.16-2.91 (m, 1H), 2.40 (d, J = 13.4 Hz, 1H), 2.00 (q, J = 18.7, 11.8 Hz, 4H), 1.86 (d, J = 9.5 Hz, 2H), 1.50 (t, J = 7.2 Hz, 3H), 1.48-1.40 (m, 2H) | null | [('dd', ['8.1Hz', '1.5Hz'], '1H', 8.75, 8.75), ('d', ['8.1Hz'], '1H', 8.67, 8.67), ('d', ['8.3Hz'], '1H', 8.57, 8.57), ('m', [], '5H', 7.76, 7.56), ('q', ['7.2Hz'], '2H', 4.58, 4.58), ('s', [], '1H', 3.61, 3.61), ('m', [], '1H', 3.16, 2.91), ('d', ['13.4Hz'], '1H', 2.4, 2.4), ('q', ['18.7Hz', '11.8Hz'], '4H', 2.0, 2.0)... | 24 | 14 | 24 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C2CCCCC2)c2ccccc2c2ccccc12 | 17 | 17 | [0.41921052 0.16777345 0.57717391 0.24550783] | [0.14802163 0.27500002 0.84946742 0.43476563] | 13C NMR | 150 MHz | CDCl3 | 170.86, 137.54, 131.47, 130.75, 129.91, 129.47, 128.05, 127.50, 127.13, 126.65, 126.52, 125.85, 125.46, 123.39, 122.57, 61.33, 46.49, 31.49, 27.55, 26.17, 14.48 | null | [(170.86, None, None), (137.54, None, None), (131.47, None, None), (130.75, None, None), (129.91, None, None), (129.47, None, None), (128.05, None, None), (127.5, None, None), (127.13, None, None), (126.65, None, None), (126.52, None, None), (125.85, None, None), (125.46, None, None), (123.39, None, None), (122.57, Non... | 23 | 21 | 21 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C2CCCO2)c2ccccc2c2ccccc12 | 17 | 17 | [0.42362906 0.46406251 0.57275534 0.54218754] | [0.1474693 0.57226566 0.84836274 0.75039064] | 1H NMR | 600 MHz | CDCl3 | 8.73 (dd, J = 8.4, 1.2 Hz, 1H), 8.69-8.66 (m, 1H), 8.01 (dd, J = 8.4, 1.2 Hz, 1H), 7.79 (dd, J = 7.9, 1.5 Hz, 1H), 7.70-7.59 (m, 4H), 5.77 (t, J = 7.3 Hz, 1H), 4.53 (qt, J = 9.7, 4.8 Hz, 2H), 4.15-4.09 (m, 1H), 3.98 (dt, J = 8.2, 6.8 Hz, 1H), 2.64 (dtt, J = 14.1, 7.0, 3.4 Hz, 1H), 2.18-2.11 (m, 1H), 2.06 (ddq, J = 14.8... | null | [('dd', ['8.4Hz', '1.2Hz'], '1H', 8.73, 8.73), ('m', [], '1H', 8.69, 8.66), ('dd', ['8.4Hz', '1.2Hz'], '1H', 8.01, 8.01), ('dd', ['7.9Hz', '1.5Hz'], '1H', 7.79, 7.79), ('m', [], '4H', 7.7, 7.59), ('t', ['7.3Hz'], '1H', 5.77, 5.77), ('qt', ['9.7Hz', '4.8Hz'], '2H', 4.53, 4.53), ('m', [], '1H', 4.15, 4.09), ('dt', ['8.2H... | 20 | 14 | 20 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(C2CCCO2)c2ccccc2c2ccccc12 | 17 | 17 | [0.42362906 0.46406251 0.57275534 0.54218754] | [0.1474693 0.57226566 0.84836274 0.75039064] | 13C NMR | 150 MHz | CDCl3 | 170.57, 133.99, 130.60, 129.72, 128.78, 128.52, 127.64, 127.25, 126.98, 126.86, 126.77, 125.35, 124.76, 123.16, 122.58, 78.39, 69.13, 60.86, 34.46, 26.14, 14.35 | null | [(170.57, None, None), (133.99, None, None), (130.6, None, None), (129.72, None, None), (128.78, None, None), (128.52, None, None), (127.64, None, None), (127.25, None, None), (126.98, None, None), (126.86, None, None), (126.77, None, None), (125.35, None, None), (124.76, None, None), (123.16, None, None), (122.58, Non... | 21 | 21 | 21 |
10.1039_c8qo00368h | O=C(c1ccccc1)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 18 | 18 | [0.41921052 0.16953125 0.5777262 0.26132815] | [0.1474693 0.29375001 0.84891508 0.43593751] | 1H NMR | 600 MHz | CDCl3 | 8.83 (d, J = 8.4 Hz, 2H), 7.77-7.67 (m, 3H), 7.64 (d, J = 7.9 Hz, 3H), 7.54 (t, J = 7.6 Hz, 2H), 7.43 (t, J = 7.5 Hz, 3H), 7.25 (d, J = 8.0 Hz, 3H), 7.19-7.00 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 8.83, 8.83), ('m', [], '3H', 7.77, 7.67), ('d', ['7.9Hz'], '3H', 7.64, 7.64), ('t', ['7.6Hz'], '2H', 7.54, 7.54), ('t', ['7.5Hz'], '3H', 7.43, 7.43), ('d', ['8.0Hz'], '3H', 7.25, 7.25), ('m', [], '2H', 7.19, 7.0)] | 18 | 14 | 18 |
10.1039_c8qo00368h | O=C(c1ccccc1)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 18 | 18 | [0.41921052 0.16953125 0.5777262 0.26132815] | [0.1474693 0.29375001 0.84891508 0.43593751] | 13C NMR | 150 MHz | CDCl3 | 199.37, 138.09, 137.12, 135.74, 135.68, 133.17, 131.61, 131.00, 130.60, 130.26, 129.86, 129.47, 128.91, 128.23, 127.60, 127.53, 127.32, 127.30, 127.04, 126.94, 126.47, 122.87, 122.67 | null | [(199.37, None, None), (138.09, None, None), (137.12, None, None), (135.74, None, None), (135.68, None, None), (133.17, None, None), (131.61, None, None), (131.0, None, None), (130.6, None, None), (130.26, None, None), (129.86, None, None), (129.47, None, None), (128.91, None, None), (128.23, None, None), (127.6, None,... | 27 | 23 | 23 |
10.1039_c8qo00368h | C(#N)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 18 | 18 | [0.43633239 0.46679691 0.56005198 0.55664066] | [0.1474693 0.59023439 0.84946742 0.71445318] | 1H NMR | 600 MHz | CDCl3 | 8.76 (td, J = 7.3, 1.3 Hz, 2H), 8.43-8.38 (m, 1H), 7.83-7.76 (m, 3H), 7.71 (dd, J = 8.3, 1.3 Hz, 1H), 7.63-7.55 (m, 4H), 7.54-7.48 (m, 2H) | null | [('td', ['7.3Hz', '1.3Hz'], '2H', 8.76, 8.76), ('m', [], '1H', 8.43, 8.38), ('m', [], '3H', 7.83, 7.76), ('dd', ['8.3Hz', '1.3Hz'], '1H', 7.71, 7.71), ('m', [], '4H', 7.63, 7.55), ('m', [], '2H', 7.54, 7.48)] | 13 | 11 | 13 |
10.1039_c8qo00368h | C(#N)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 18 | 18 | [0.43633239 0.46679691 0.56005198 0.55664066] | [0.1474693 0.59023439 0.84946742 0.71445318] | 13C NMR | 150 MHz | CDCl3 | 147.39, 137.02, 131.75, 130.16, 129.91, 129.61, 129.44, 128.93, 128.82, 128.72, 128.66, 128.32, 128.07, 127.41, 126.46, 122.90, 122.88, 117.27, 109.59 | null | [(147.39, None, None), (137.02, None, None), (131.75, None, None), (130.16, None, None), (129.91, None, None), (129.61, None, None), (129.44, None, None), (128.93, None, None), (128.82, None, None), (128.72, None, None), (128.66, None, None), (128.32, None, None), (128.07, None, None), (127.41, None, None), (126.46, No... | 21 | 19 | 19 |
10.1039_c8qo00368h | O(C)c1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CCCC3 | 18 | 18 | [0.38496669 0.74140629 0.61086536 0.83750006] | [0.14802163 0.86875006 0.84946742 0.90000006] | 1H NMR | 600 MHz | CDCl3 | 7.83 (s, 2H), 7.36 (s, 2H), 4.12 (s, 6H), 4.05 (s, 6H), 3.10 (p, J = 3.1 Hz, 4H), 2.00 (p, J = 3.3 Hz, 4H) | null | [('s', [], '2H', 7.83, 7.83), ('s', [], '2H', 7.36, 7.36), ('s', [], '6H', 4.12, 4.12), ('s', [], '6H', 4.05, 4.05), ('p', ['3.1Hz'], '4H', 3.1, 3.1), ('p', ['3.3Hz'], '4H', 2.0, 2.0)] | 24 | 6 | 24 |
10.1039_c8qo00368h | O(C)c1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CCCC3 | 18 | 18 | [0.38496669 0.74140629 0.61086536 0.83750006] | [0.14802163 0.86875006 0.84946742 0.90000006] | 13C NMR | 150 MHz | CDCl3 | 148.50, 148.19, 127.93, 126.25, 123.25, 103.97, 103.23, 56.02, 55.80, 27.05, 23.04 | null | [(148.5, None, None), (148.19, None, None), (127.93, None, None), (126.25, None, None), (123.25, None, None), (103.97, None, None), (103.23, None, None), (56.02, None, None), (55.8, None, None), (27.05, None, None), (23.04, None, None)] | 22 | 11 | 11 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccccc2)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc12 | 19 | 19 | [0.38441438 0.18828126 0.61086536 0.29804688] | [0.14857395 0.33105469 0.84836274 0.49062501] | 1H NMR | 600 MHz | CDCl3 | 7.83 (d, J = 7.3 Hz, 2H), 7.49-7.45 (m, 2H), 7.45-7.40 (m, 3H), 7.31 (s, 1H), 6.96 (s, 1H), 4.13 (s, 3H), 4.12 (s, 3H), 4.06 (q, J = 7.1 Hz, 2H), 4.00 (s, 3H), 3.73 (s, 3H), 0.93 (s, 3H) | null | [('d', ['7.3Hz'], '2H', 7.83, 7.83), ('m', [], '2H', 7.49, 7.45), ('m', [], '3H', 7.45, 7.4), ('s', [], '1H', 7.31, 7.31), ('s', [], '1H', 6.96, 6.96), ('s', [], '3H', 4.13, 4.13), ('s', [], '3H', 4.12, 4.12), ('q', ['7.1Hz'], '2H', 4.06, 4.06), ('s', [], '3H', 4.0, 4.0), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 0.... | 26 | 13 | 26 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccccc2)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc12 | 19 | 19 | [0.38441438 0.18828126 0.61086536 0.29804688] | [0.14857395 0.33105469 0.84836274 0.49062501] | 13C NMR | 150 MHz | CDCl3 | 169.74, 149.82, 149.46, 149.30, 148.68, 138.91, 134.51, 130.21, 128.09, 127.77, 127.62, 125.20, 125.03, 124.23, 122.36, 107.79, 105.75, 102.85, 102.59, 61.00, 56.05, 56.02, 55.86, 55.57, 13.66 | null | [(169.74, None, None), (149.82, None, None), (149.46, None, None), (149.3, None, None), (148.68, None, None), (138.91, None, None), (134.51, None, None), (130.21, None, None), (128.09, None, None), (127.77, None, None), (127.62, None, None), (125.2, None, None), (125.03, None, None), (124.23, None, None), (122.36, None... | 27 | 25 | 25 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccccc2)c2cc3c(cc2c2cc4c(cc12)OCO4)OCO3 | 19 | 19 | [0.40705947 0.51328127 0.5882203 0.62109375] | [0.14691699 0.64531253 0.84836274 0.78828129] | 1H NMR | 600 MHz | CDCl3 | 7.83 (d, J = 4.0 Hz, 2H), 7.48-7.40 (m, 3H), 7.40-7.35 (m, 2H), 7.24 (s, 1H), 6.91 (s, 1H), 6.10 (s, 2H), 6.05 (s, 2H), 4.05 (q, J = 7.1 Hz, 2H), 0.93 (t, J = 7.1 Hz, 3H) | null | [('d', ['4.0Hz'], '2H', 7.83, 7.83), ('m', [], '3H', 7.48, 7.4), ('m', [], '2H', 7.4, 7.35), ('s', [], '1H', 7.24, 7.24), ('s', [], '1H', 6.91, 6.91), ('s', [], '2H', 6.1, 6.1), ('s', [], '2H', 6.05, 6.05), ('q', ['7.1Hz'], '2H', 4.05, 4.05), ('t', ['7.1Hz'], '3H', 0.93, 0.93)] | 18 | 11 | 18 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccccc2)c2cc3c(cc2c2cc4c(cc12)OCO4)OCO3 | 19 | 19 | [0.40705947 0.51328127 0.5882203 0.62109375] | [0.14691699 0.64531253 0.84836274 0.78828129] | 13C NMR | 150 MHz | CDCl3 | 169.53, 148.50, 148.20, 147.77, 147.27, 138.62, 134.56, 130.27, 128.75, 128.10, 127.66, 127.11, 126.55, 126.17, 123.50, 104.97, 103.09, 101.49, 101.45, 100.52, 100.35, 61.10, 13.65 | null | [(169.53, None, None), (148.5, None, None), (148.2, None, None), (147.77, None, None), (147.27, None, None), (138.62, None, None), (134.56, None, None), (130.27, None, None), (128.75, None, None), (128.1, None, None), (127.66, None, None), (127.11, None, None), (126.55, None, None), (126.17, None, None), (123.5, None, ... | 25 | 23 | 23 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccccc2)c2cc3ccccc3cc2c2cc3ccccc3cc12 | 20 | 20 | [0.39932699 0.08847657 0.59540041 0.19394532] | [0.1474693 0.21953126 0.84836274 0.36250001] | 1H NMR | 600 MHz | CDCl3 | 9.33 (d, J = 4.5 Hz, 2H), 8.32 (s, 1H), 8.17 (dd, J = 8.2, 5.3 Hz, 2H), 8.07-7.99 (m, 2H), 7.85 (d, J = 8.2 Hz, 1H), 7.65-7.48 (m, 9H), 4.17 (q, J = 7.1 Hz, 2H), 1.00 (t, J = 7.1 Hz, 3H) | null | [('d', ['4.5Hz'], '2H', 9.33, 9.33), ('s', [], '1H', 8.32, 8.32), ('dd', ['8.2Hz', '5.3Hz'], '2H', 8.17, 8.17), ('m', [], '2H', 8.07, 7.99), ('d', ['8.2Hz'], '1H', 7.85, 7.85), ('m', [], '9H', 7.65, 7.48), ('q', ['7.1Hz'], '2H', 4.17, 4.17), ('t', ['7.1Hz'], '3H', 1.0, 1.0)] | 22 | 17 | 22 |
10.1039_c8qo00368h | C(=O)(OCC)c1c(-c2ccccc2)c2cc3ccccc3cc2c2cc3ccccc3cc12 | 20 | 20 | [0.39932699 0.08847657 0.59540041 0.19394532] | [0.1474693 0.21953126 0.84836274 0.36250001] | 13C NMR | 150 MHz | CDCl3 | 169.16, 138.08, 136.89, 132.41, 132.30, 132.17, 132.03, 130.94, 130.29, 129.80, 128.88, 128.36, 128.28, 128.26, 128.20, 128.13, 128.08, 127.97, 127.68, 126.67, 126.51, 126.45, 126.27, 126.11, 124.88, 122.14, 121.96, 61.20, 13.73 | null | [(169.16, None, None), (138.08, None, None), (136.89, None, None), (132.41, None, None), (132.3, None, None), (132.17, None, None), (132.03, None, None), (130.94, None, None), (130.29, None, None), (129.8, None, None), (128.88, None, None), (128.36, None, None), (128.28, None, None), (128.26, None, None), (128.2, None,... | 31 | 29 | 29 |
10.1039_c8qo00368h | C(=O)(O)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 21 | 21 | [0.4330185 0.08769531 0.56170895 0.17539063] | [0.14912627 0.20117189 0.84836274 0.30585938] | 1H NMR | 600 MHz | DMSO-d6 | 13.27 (s, 1H), 8.94 (t, J = 7.6 Hz, 2H), 7.87 (d, J = 7.9 Hz, 1H), 7.75 (dt, J = 23.0, 7.6 Hz, 3H), 7.57 (t, J = 7.6 Hz, 1H), 7.48 (ddd, J = 32.1, 16.1, 7.9 Hz, 4H), 7.38 (d, J = 7.3 Hz, 2H) | null | [('s', [], '1H', 13.27, 13.27), ('t', ['7.6Hz'], '2H', 8.94, 8.94), ('d', ['7.9Hz'], '1H', 7.87, 7.87), ('dt', ['23.0Hz', '7.6Hz'], '3H', 7.75, 7.75), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('ddd', ['32.1Hz', '16.1Hz', '7.9Hz'], '4H', 7.48, 7.48), ('d', ['7.3Hz'], '2H', 7.38, 7.38)] | 14 | 12 | 14 |
10.1039_c8qo00368h | C(=O)(O)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 21 | 21 | [0.4330185 0.08769531 0.56170895 0.17539063] | [0.14912627 0.20117189 0.84836274 0.30585938] | 13C NMR | 150 MHz | DMSO-d6 | 170.18, 137.84, 134.56, 132.41, 130.71, 130.56, 130.11, 129.72, 128.65, 128.34, 128.19, 128.01, 127.90, 127.78, 127.50, 127.34, 126.18, 123.74, 123.63 | null | [(170.18, None, None), (137.84, None, None), (134.56, None, None), (132.41, None, None), (130.71, None, None), (130.56, None, None), (130.11, None, None), (129.72, None, None), (128.65, None, None), (128.34, None, None), (128.19, None, None), (128.01, None, None), (127.9, None, None), (127.78, None, None), (127.5, None... | 21 | 19 | 19 |
10.1039_c8qo00368h | O=C1c2ccccc2-c2c1c1ccccc1c1ccccc21 | 21 | 21 | [0.42859994 0.51406251 0.56612752 0.60156254] | [0.14912627 0.62734376 0.84946742 0.75078128] | 1H NMR | 600 MHz | CDCl3 | 9.19-9.14 (m, 1H), 8.61 (d, J = 8.3 Hz, 1H), 8.51 (d, J = 8.2 Hz, 2H), 7.92 (d, J = 7.4 Hz, 1H), 7.74-7.68 (m, 1H), 7.67-7.56 (m, 4H), 7.44 (td, J = 7.6, 1.2 Hz, 1H), 7.28 (t, J = 7.3 Hz, 1H) | null | [('m', [], '1H', 9.19, 9.14), ('d', ['8.3Hz'], '1H', 8.61, 8.61), ('d', ['8.2Hz'], '2H', 8.51, 8.51), ('d', ['7.4Hz'], '1H', 7.92, 7.92), ('m', [], '1H', 7.74, 7.68), ('m', [], '4H', 7.67, 7.56), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.44, 7.44), ('t', ['7.3Hz'], '1H', 7.28, 7.28)] | 12 | 12 | 12 |
10.1039_c8qo00368h | O=C1c2ccccc2-c2c1c1ccccc1c1ccccc21 | 21 | 21 | [0.42859994 0.51406251 0.56612752 0.60156254] | [0.14912627 0.62734376 0.84946742 0.75078128] | 13C NMR | 150 MHz | CDCl3 | 195.77, 144.52, 143.73, 134.53, 134.21, 133.86, 130.90, 129.10, 128.76, 128.29, 127.52, 127.48, 127.28, 127.11, 125.93, 125.60, 125.21, 123.77, 123.39, 123.25, 122.56 | null | [(195.77, None, None), (144.52, None, None), (143.73, None, None), (134.53, None, None), (134.21, None, None), (133.86, None, None), (130.9, None, None), (129.1, None, None), (128.76, None, None), (128.29, None, None), (127.52, None, None), (127.48, None, None), (127.28, None, None), (127.11, None, None), (125.93, None... | 21 | 21 | 21 |
10.1002_anie.201508442 | c1(C2=NC(C)CN2C)ccccc1 | 2 | 2 | [0.44903575 0.13496094 0.54790096 0.18457033] | [0.14912627 0.1897461 0.85057205 0.25937502] | 1H NMR | not_known | CDCl3 | 7.54-7.52 (m, 2H), 7.36-7.34 (m, 3H), 4.16-4.07 (m, 1H), 3.54 (t, J = 8.0, 1H), 2.95 (t, J = 8.0 Hz, 1H), 2.73 (s, 3H), 1.32 (d, J = 6.6 Hz, 3H) | null | [('m', [], '2H', 7.54, 7.52), ('m', [], '3H', 7.36, 7.34), ('m', [], '1H', 4.16, 4.07), ('t', "['8.0Hz']", '1H', 3.54, 3.54), ('t', ['8.0Hz'], '1H', 2.95, 2.95), ('s', [], '3H', 2.73, 2.73), ('d', ['6.6Hz'], '3H', 1.32, 1.32)] | 14 | 7 | 14 |
10.1002_anie.201508442 | Cc1ccc(C2=NC(C)CN2C)cc1 | 2 | 2 | [0.41203035 0.29160158 0.58601099 0.34277347] | [0.14802163 0.34687501 0.84836274 0.43476563] | 1H NMR | not_known | CDCl3 | 7.37 (d, J = 8.0 Hz, 2H), 7.13 (d, J = 8.0 Hz, 2H), 4.09-4.03 (m, 1H), 3.51 (t, J = 8.0 Hz, 1H), 2.91 (t, J = 8.0 Hz, 1H ), 2.71 (s, 3H), 2.30 (s, 3H), 1.26 (d, J = 4.0 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.37, 7.37), ('d', ['8.0Hz'], '2H', 7.13, 7.13), ('m', [], '1H', 4.09, 4.03), ('t', ['8.0Hz'], '1H', 3.51, 3.51), ('t', ['8.0Hz'], '1H', 2.91, 2.91), ('s', [], '3H', 2.71, 2.71), ('s', [], '3H', 2.3, 2.3), ('d', ['4.0Hz'], '3H', 1.26, 1.26)] | 16 | 7 | 16 |
10.1002_anie.201508442 | Cc1ccccc1C1=NC(C)CN1C | 2 | 2 | [0.4385417 0.47265629 0.55784273 0.53203128] | [0.14912627 0.54140626 0.84836274 0.62890625] | 1H NMR | not_known | CDCl3 | 7.21-7.17 (m, 2H), 7.13-7.09 (m, 2H), 4.12-4.04 (m, 1H), 3.48 (t, J = 8.0 Hz, 1H), 2.90 (t, J = 8.0 Hz, 1H), 2.50 (s, 3H), 2.25 (s, 3H), 1.26 (d, J = 4.0 Hz, 3H) | null | [('m', [], '2H', 7.21, 7.17), ('m', [], '2H', 7.13, 7.09), ('m', [], '1H', 4.12, 4.04), ('t', ['8.0Hz'], '1H', 3.48, 3.48), ('t', ['8.0Hz'], '1H', 2.9, 2.9), ('s', [], '3H', 2.5, 2.5), ('s', [], '3H', 2.25, 2.25), ('d', ['4.0Hz'], '3H', 1.26, 1.26)] | 16 | 9 | 16 |
10.1002_anie.201508442 | COc1ccc(C2=NC(C)CN2C)cc1 | 2 | 2 | [0.40650716 0.66250001 0.58987721 0.71250006] | [0.1474693 0.71679695 0.84891508 0.78867193] | 1H NMR | not_known | CDCl3 | 7.43-7.39 (m, 2H), 6.83-6.80 (m, 2H), 4.03-4.01 (m, 1H), 3.72 (s, 3H), 3.48 (t, J = 8.0 Hz, 1H), 2.88 (t, J = 8.0 Hz, 1H), 2.69 (s, 3H), 1.23 (d, J = 4.0 Hz, 3H) | null | [('m', [], '2H', 7.43, 7.39), ('m', [], '2H', 6.83, 6.8), ('m', [], '1H', 4.03, 4.01), ('s', [], '3H', 3.72, 3.72), ('t', ['8.0Hz'], '1H', 3.48, 3.48), ('t', ['8.0Hz'], '1H', 2.88, 2.88), ('s', [], '3H', 2.69, 2.69), ('d', ['4.0Hz'], '3H', 1.23, 1.23)] | 16 | 7 | 16 |
10.1002_anie.201508442 | CC1CN(C)C(c2ccc(C(F)(F)F)cc2)=N1 | 2 | 2 | [0.40926875 0.82031257 0.5882203 0.87031254] | [0.1474693 0.87500007 0.84781045 0.89062507] | 1H NMR | not_known | CDCl3 | 7.61 (s, 4H), 4.16-4.09 (m, 1H), 3.56 (t, J = 8.0 Hz, 1H), 2.96 (t, J = 8.0 Hz, 1H), 2.71 (s, 3H), 1.28 (d, J = 4.0 Hz, 3H) | null | [('s', [], '4H', 7.61, 7.61), ('m', [], '1H', 4.16, 4.09), ('t', ['8.0Hz'], '1H', 3.56, 3.56), ('t', ['8.0Hz'], '1H', 2.96, 2.96), ('s', [], '3H', 2.71, 2.71), ('d', ['4.0Hz'], '3H', 1.28, 1.28)] | 13 | 6 | 13 |
10.1002_anie.201508442 | CC1CN(C)C(c2ccc(C(F)(F)F)cc2)=N1 | 2 | 2 | [0.40926875 0.82031257 0.5882203 0.87031254] | [0.1474693 0.87500007 0.84781045 0.89062507] | 19F NMR | not_known | CDCl3 | -63.33 | null | [(-63.33, None, None)] | 3 | 1 | 1 |
10.1002_anie.201508442 | CC1CN(C)C(c2ccc(Cl)cc2)=N1 | 3 | 3 | [0.41368732 0.19042971 0.5826971 0.24042969] | [0.14857395 0.24492189 0.84836274 0.3152344 ] | 1H NMR | not_known | CDCl3 | 7.43-7.40 (m, 2H), 7.31-7.28 (m, 2H), 4.10-4.00 (m, 1H), 3.51 (q, J = 8.0 Hz, 1H), 2.90 (t, J = 8.0 Hz, 1H), 2.68 (s, 3H), 1.24 (d, J = 4.0 Hz, 3H) | null | [('m', [], '2H', 7.43, 7.4), ('m', [], '2H', 7.31, 7.28), ('m', [], '1H', 4.1, 4.0), ('q', ['8.0Hz'], '1H', 3.51, 3.51), ('t', ['8.0Hz'], '1H', 2.9, 2.9), ('s', [], '3H', 2.68, 2.68), ('d', ['4.0Hz'], '3H', 1.24, 1.24)] | 13 | 6 | 13 |
10.1002_anie.201508442 | CC1CN(C)C(c2ccc(I)cc2)=N1 | 3 | 3 | [0.42086746 0.34765629 0.57662157 0.39765626] | [0.14802163 0.40273439 0.84725811 0.47304689] | 1H NMR | not_known | CDCl3 | 7.67-7.64 (m, 2H), 7.23-7.19 (m, 2H), 4.05-4.03 (m, 1H), 3.50 (dd, J = 8.0 Hz, 1H), 2.89 (t, J = 8.0 Hz, 1H), 2.67 (s, 3H), 1.24 (d, J = 2.0 Hz, 3H) | null | [('m', [], '2H', 7.67, 7.64), ('m', [], '2H', 7.23, 7.19), ('m', [], '1H', 4.05, 4.03), ('dd', ['8.0Hz'], '1H', 3.5, 3.5), ('t', ['8.0Hz'], '1H', 2.89, 2.89), ('s', [], '3H', 2.67, 2.67), ('d', ['2.0Hz'], '3H', 1.24, 1.24)] | 13 | 6 | 13 |
10.1002_anie.201508442 | CC1CN(C)C(c2ccc3ccccc3c2)=N1 | 3 | 3 | [0.41423964 0.50468753 0.58104013 0.55546878] | [0.14912627 0.56015627 0.84836274 0.64921878] | 1H NMR | not_known | CDCl3 | 8.05 (s, 1H), 7.85-7.79 (m, 3H), 7.61 (dd, J = 8.0 Hz, 1H), 7.48-7.43 (m, 2H), 4.20-4.14 (m, 1H), 3.58 (t, J = 8.0 Hz, 1H), 2.98 (t, J = 8.0 Hz, 1H), 2.77 (s, 3H), 1.35 (d, J = 4.0 Hz, 3H) | null | [('s', [], '1H', 8.05, 8.05), ('m', [], '3H', 7.85, 7.79), ('dd', ['8.0Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.48, 7.43), ('m', [], '1H', 4.2, 4.14), ('t', ['8.0Hz'], '1H', 3.58, 3.58), ('t', ['8.0Hz'], '1H', 2.98, 2.98), ('s', [], '3H', 2.77, 2.77), ('d', ['4.0Hz'], '3H', 1.35, 1.35)] | 16 | 11 | 16 |
10.1002_anie.201508442 | CC1CN(C)C(c2cccs2)=N1 | 3 | 3 | [0.43743707 0.68203126 0.55894735 0.73046882] | [0.14912627 0.73515628 0.84836274 0.80625006] | 1H NMR | not_known | CDCl3 | 7.39-7.38 (m, 2H), 7.08-7.05 (m, 1H), 4.18-4.08 (m, 1H), 3.62 (t, J = 8.0 Hz, 1H), 3.04 (t, J = 8.0 Hz, 1H), 3.00 (s, 3H), 1.32 (d, J = 8.0 Hz, 3H) | null | [('m', [], '2H', 7.39, 7.38), ('m', [], '1H', 7.08, 7.05), ('m', [], '1H', 4.18, 4.08), ('t', ['8.0Hz'], '1H', 3.62, 3.62), ('t', ['8.0Hz'], '1H', 3.04, 3.04), ('s', [], '3H', 3.0, 3.0), ('d', ['8.0Hz'], '3H', 1.32, 1.32)] | 12 | 7 | 12 |
10.1002_anie.201508442 | c1(/C=C/C2=NC(C)CN2C)ccccc1 | 3 | 4 | [0.43136153 0.83906254 0.56502284 0.88906251] | [0.14857395 0.08715821 0.84836274 0.17617189] | 1H NMR | not_known | CDCl3 | 7.53 (d, J = 16.0 Hz, 1H), 7.48-7.46 (m, 2H), 7.34-7.25 (m, 3H), 6.53 (d, J = 16.0 Hz, 1H), 4.05-3.98 (m, 1H), 3.50-3.45 (m, 1H), 2.85 (t, J = 8.0 Hz, 1H), 2.84 (s, 3H), 1.27 (d, J = 4.0 Hz, 3H) | null | [('d', ['16.0Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.48, 7.46), ('m', [], '3H', 7.34, 7.25), ('d', ['16.0Hz'], '1H', 6.53, 6.53), ('m', [], '1H', 4.05, 3.98), ('m', [], '1H', 3.5, 3.45), ('t', ['8.0Hz'], '1H', 2.85, 2.85), ('s', [], '3H', 2.84, 2.84), ('d', ['4.0Hz'], '3H', 1.27, 1.27)] | 16 | 9 | 16 |
10.1002_anie.201508442 | CC1CN(C)C(C(C)C)=N1 | 4 | 4 | [0.46008214 0.21445313 0.53630224 0.28984376] | [0.14802163 0.30136721 0.85057205 0.37089847] | 1H NMR | not_known | CDCl3 | 3.89-3.79 (m, 1H), 3.35 (t, J = 4.0 Hz, 1H), 2.72 (t, J = 8.0 Hz, 1H), 2.72 (s, 3H), 2.46-2.40 (m, 1H), 1.16-1.11 (m, 9H) | null | [('m', [], '1H', 3.89, 3.79), ('t', ['4.0Hz'], '1H', 3.35, 3.35), ('t', ['8.0Hz'], '1H', 2.72, 2.72), ('s', [], '3H', 2.72, 2.72), ('m', [], '1H', 2.46, 2.4), ('m', [], '9H', 1.16, 1.11)] | 16 | 6 | 16 |
10.1002_anie.201508442 | c1(C2=NC(C)CN2CC=C)ccccc1 | 4 | 4 | [0.44351255 0.40468751 0.55121485 0.47031252] | [0.14857395 0.47656254 0.85057205 0.56484376] | 1H NMR | not_known | CDCl3 | 7.46-7.44 (m, 2H), 7.30-7.26 (m, 3H), 5.66-5.62 (m, 1H), 5.15-5.06 (m, 2H), 4.13-4.04 (m, 1H), 3.64-3.47 (m, 2H), 3.49 (t, J = 8.0 Hz, 1H), 2.90 (t, J = 8.0 Hz, 1H), 1.24 (d, J = 4.0 Hz, 3H) | null | [('m', [], '2H', 7.46, 7.44), ('m', [], '3H', 7.3, 7.26), ('m', [], '1H', 5.66, 5.62), ('m', [], '2H', 5.15, 5.06), ('m', [], '1H', 4.13, 4.04), ('m', [], '2H', 3.64, 3.47), ('t', ['8.0Hz'], '1H', 3.49, 3.49), ('t', ['8.0Hz'], '1H', 2.9, 2.9), ('d', ['4.0Hz'], '3H', 1.24, 1.24)] | 16 | 9 | 16 |
10.1002_anie.201508442 | C=CCN1CC(C)N=C1c1ccc(Cl)cc1 | 4 | 4 | [0.42197211 0.59921877 0.572203 0.68281254] | [0.14802163 0.68906256 0.84725811 0.76093754] | 1H NMR | not_known | CDCl3 | 7.46 (m, 2H), 7.35-7.32 (m, 2H), 5.77-5.67 (m, 1H), 5.22-5.14 (m, 2H), 4.18-4.12 (m, 1H), 3.69-3.55 (m, 3H), 2.99-2.95 (m, 1H), 1.30 (d, J = 8.0 Hz, 3H) | null | [('m', [], '2H', 7.46, 7.46), ('m', [], '2H', 7.35, 7.32), ('m', [], '1H', 5.77, 5.67), ('m', [], '2H', 5.22, 5.14), ('m', [], '1H', 4.18, 4.12), ('m', [], '3H', 3.69, 3.55), ('m', [], '1H', 2.99, 2.95), ('d', ['8.0Hz'], '3H', 1.3, 1.3)] | 15 | 8 | 15 |
10.1002_anie.201508442 | CC1CN(C2CCCCC2)C(c2ccccc2)=N1 | 5 | 5 | [0.43467547 0.21484377 0.56060432 0.3074219 ] | [0.14857395 0.31835938 0.84891508 0.40820316] | 1H NMR | not_known | CDCl3 | 7.42-7.39 (m, 2H), 7.32-7.29 (m, 3H), 4.09-4.00 (m, 1H), 3.54-3.49 (t, J = 4.0 Hz , 1H), 3.23-3.17 (m, 1H), 2.94 (t, J = 8.0Hz, 1H), 1.65-1.46 (m, 5H), 1.34-1.30 (m, 2H), 1.22 (d, J = 4.0 Hz, 3H), 1.02-0.94 (m, 3H) | null | [('m', [], '2H', 7.42, 7.39), ('m', [], '3H', 7.32, 7.29), ('m', [], '1H', 4.09, 4.0), ('t', ['4.0Hz'], '1H', 3.54, 3.49), ('m', [], '1H', 3.23, 3.17), ('t', ['8.0Hz'], '1H', 2.94, 2.94), ('m', [], '5H', 1.65, 1.46), ('m', [], '2H', 1.34, 1.3), ('d', ['4.0Hz'], '3H', 1.22, 1.22), ('m', [], '3H', 1.02, 0.94)] | 22 | 10 | 22 |
10.1002_anie.201508442 | CC1CN(C2CCCCC2)C(c2ccc(Cl)cc2)=N1 | 5 | 5 | [0.43357079 0.44570314 0.56060432 0.55976567] | [0.14857395 0.56835941 0.84891508 0.65820312] | 1H NMR | not_known | CDCl3 | 7.44-7.42 (m, 2H), 7.37-7.35 (m, 2H), 4.14-4.08 (m, 1H), 3.58 (t, J = 8.0 Hz, 1H), 3.26-3.18 (m, 1H), 3.00 (t, J = 8.0 Hz, 1H), 1.73-1.53 (m, 5H), 1.44-1.34 (m, 2H), 1.28 (d, J = 4.0 Hz, 3H), 1.15-0.98 (m, 3H) | null | [('m', [], '2H', 7.44, 7.42), ('m', [], '2H', 7.37, 7.35), ('m', [], '1H', 4.14, 4.08), ('t', ['8.0Hz'], '1H', 3.58, 3.58), ('m', [], '1H', 3.26, 3.18), ('t', ['8.0Hz'], '1H', 3.0, 3.0), ('m', [], '5H', 1.73, 1.53), ('m', [], '2H', 1.44, 1.34), ('d', ['4.0Hz'], '3H', 1.28, 1.28), ('m', [], '3H', 1.15, 0.98)] | 21 | 9 | 21 |
10.1002_anie.201508442 | CC1CN(Cc2ccccc2)C(c2ccccc2)=N1 | 5 | 5 | [0.42141977 0.69609378 0.5749646 0.79140626] | [0.14802163 0.80078132 0.84836274 0.88828131] | 1H NMR | not_known | CDCl3 | 7.61-7.59 (m, 2H), 7.39-7.32 (m, 5H), 7.27-7.22 (m, 3H), 4.33-4.14 (m, 3H), 3.52 (t, J = 8.0 Hz, 1H), 2.93 (t, J = 8.0 Hz, 1H), 1.30 (d, J = 4.0 Hz, 3H) | null | [('m', [], '2H', 7.61, 7.59), ('m', [], '5H', 7.39, 7.32), ('m', [], '3H', 7.27, 7.22), ('m', [], '3H', 4.33, 4.14), ('t', ['8.0Hz'], '1H', 3.52, 3.52), ('t', ['8.0Hz'], '1H', 2.93, 2.93), ('d', ['4.0Hz'], '3H', 1.3, 1.3)] | 18 | 10 | 18 |
10.1002_anie.201508442 | CC1CN(Cc2ccccc2)C(c2ccc(I)cc2)=N1 | 6 | 6 | [0.42086746 0.11191407 0.5749646 0.22519532] | [0.14857395 0.23554688 0.84725811 0.3230469 ] | 1H NMR | not_known | CDCl3 | 7.72-7.69 (m, 2H), 7.35-7.32 (m, 4H), 7.28-7.20 (m, 3H), 4.31-4.13 (m, 3H), 3.53 (t, J = 8.0 Hz, 1H), 2.93 (t, J = 8.0 Hz, 1H), 1.29 (d, J = 8.0 Hz, 3H) | null | [('m', [], '2H', 7.72, 7.69), ('m', [], '4H', 7.35, 7.32), ('m', [], '3H', 7.28, 7.2), ('m', [], '3H', 4.31, 4.13), ('t', ['8.0Hz'], '1H', 3.53, 3.53), ('t', ['8.0Hz'], '1H', 2.93, 2.93), ('d', ['8.0Hz'], '3H', 1.29, 1.29)] | 17 | 9 | 17 |
10.1002_anie.201508442 | CC1CN(c2ccccc2)C(c2ccccc2)=N1 | 6 | 6 | [0.43357079 0.57578127 0.56060432 0.66953131] | [0.14802163 0.68125006 0.84836274 0.76953132] | 1H NMR | not_known | CDCl3 | 7.50-7.47 (m, 2H), 7.34-7.32 (m, 1H), 7.28-7.24 (m, 2H), 7.16-7.12 (m, 2H), 6.97-6.93 (m, 1H), 6.77-6.74 (m, 2H), 4.34-4.27 (m, 1H), 4.13-4.11 (m, 1H), 3.64-3.60 (m, 1H), 1.40 (d, J = 8.0 Hz, 3H) | null | [('m', [], '2H', 7.5, 7.47), ('m', [], '1H', 7.34, 7.32), ('m', [], '2H', 7.28, 7.24), ('m', [], '2H', 7.16, 7.12), ('m', [], '1H', 6.97, 6.93), ('m', [], '2H', 6.77, 6.74), ('m', [], '1H', 4.34, 4.27), ('m', [], '1H', 4.13, 4.11), ('m', [], '1H', 3.64, 3.6), ('d', ['8.0Hz'], '3H', 1.4, 1.4)] | 16 | 9 | 16 |
10.1002_anie.201508442 | CC1(C)CN(Cc2ccccc2)C(c2ccc(Cl)cc2)=N1 | 7 | 7 | [0.42086746 0.17675783 0.5749646 0.29082032] | [0.14912627 0.30039065 0.84946742 0.37148439] | 1H NMR | not_known | CDCl3 | 7.56-7.53 (m, 2H), 7.37-7.34 (m, 4H), 7.30-7.26 (m, 1H), 7.23-7.21 (m, 2H), 4.27 (s, 2H), 3.15 (s, 2H), 1.31 (s, 6H) | null | [('m', [], '2H', 7.56, 7.53), ('m', [], '4H', 7.37, 7.34), ('m', [], '1H', 7.3, 7.26), ('m', [], '2H', 7.23, 7.21), ('s', [], '2H', 4.27, 4.27), ('s', [], '2H', 3.15, 3.15), ('s', [], '6H', 1.31, 1.31)] | 19 | 8 | 19 |
10.1002_anie.201508442 | CC(C)C1=NC(C)(C)CN1Cc1ccccc1 | 7 | 7 | [0.42804762 0.43750004 0.5694414 0.51171879] | [0.14802163 0.5230469 0.84836274 0.5933594 ] | 1H NMR | not_known | CDCl3 | 7.36-7.33 (m, 2H), 7.29-7.25 (m, 1H), 7.22-7.20 (m, 2H), 4.29 (s, 2H), 2.91 (s, 2H), 2.59-2.52 (m, 1H), 1.23(s, 3H), 1.21(s, 3H), 1.20 (s, 6H) | null | [('m', [], '2H', 7.36, 7.33), ('m', [], '1H', 7.29, 7.25), ('m', [], '2H', 7.22, 7.2), ('s', [], '2H', 4.29, 4.29), ('s', [], '2H', 2.91, 2.91), ('m', [], '1H', 2.59, 2.52), ('s', [], '3H', 1.23, 1.23), ('s', [], '3H', 1.21, 1.21), ('s', [], '6H', 1.2, 1.2)] | 22 | 8 | 22 |
10.1002_anie.201508442 | c1(CC2CN(Cc3ccccc3)C(C(C)C)=N2)ccccc1 | 8 | 8 | [0.43080919 0.51953129 0.56612752 0.59609376] | [0.14857395 0.60625003 0.85001971 0.69531257] | 1H NMR | not_known | CDCl3 | 7.29-7.20 (m, 5H), 7.18-7.14 (m, 3H), 7.02 (d, J = 8.0 Hz, 2H), 4.25-4.20 (m, 1H), 4.18 (s, 2H), 3.14-3.04 (m, 2H), 2.95-2.91 (m, 1H), 2.68-2.63 (m, 1H), 2.56-2.46 (m, 1H), 1.24 (d, J = 8.0 Hz, 3H), 1.21 (d, J = 8.0 Hz, 3H) | null | [('m', [], '5H', 7.29, 7.2), ('m', [], '3H', 7.18, 7.14), ('d', ['8.0Hz'], '2H', 7.02, 7.02), ('m', [], '1H', 4.25, 4.2), ('s', [], '2H', 4.18, 4.18), ('m', [], '2H', 3.14, 3.04), ('m', [], '1H', 2.95, 2.91), ('m', [], '1H', 2.68, 2.63), ('m', [], '1H', 2.56, 2.46), ('d', ['8.0Hz'], '3H', 1.24, 1.24), ('d', ['8.0Hz'], ... | 24 | 12 | 24 |
10.1002_anie.201508442 | CCC1(C)CN(Cc2ccccc2)C(c2ccc(I)cc2)=N1 | 9 | 9 | [0.42859994 0.34453128 0.5694414 0.47421877] | [0.14912627 0.48515628 0.85167668 0.57421879] | 1H NMR | not_known | CDCl3 | 7.74-7.71(m, 2H), 7.36-7.29 (m, 5H), 7.22-7.20 (m, 2H), 4.26 (m, 2H), 3.20 (d, J = 8.0 Hz, 1H), 3.06 (d, J = 8.0 Hz, 1H), 1.64-1.52 (m, 2H), 1.27 (s, 3H), 0.87 (t, J = 8.0 Hz, 3H) | null | [('m', [], '2H', 7.74, 7.71), ('m', [], '5H', 7.36, 7.29), ('m', [], '2H', 7.22, 7.2), ('m', [], '2H', 4.26, 4.26), ('d', ['8.0Hz'], '1H', 3.2, 3.2), ('d', ['8.0Hz'], '1H', 3.06, 3.06), ('m', [], '2H', 1.64, 1.52), ('s', [], '3H', 1.27, 1.27), ('t', ['8.0Hz'], '3H', 0.87, 0.87)] | 21 | 10 | 21 |
10.1002_anie.201508442 | C=CCN1CC(C)N=C1c1ccc(C#N)cc1 | 10 | 10 | [0.41147804 0.09223634 0.58380173 0.17070314] | [0.14802163 0.1801758 0.84836274 0.25117188] | 1H NMR | not_known | CDCl3 | 7.62-7.57 (m, 4H), 5.71-5.61 (m, 1H), 5.16-5.10 (m, 2H), 4.16-4.07 (m, 1H), 3.62-3.49 (m, 3H), 2.94 (t, J = 8.0 Hz, 1H), 1.24 (d, J = 4.0 Hz, 3H) | null | [('m', [], '4H', 7.62, 7.57), ('m', [], '1H', 5.71, 5.61), ('m', [], '2H', 5.16, 5.1), ('m', [], '1H', 4.16, 4.07), ('m', [], '3H', 3.62, 3.49), ('t', ['8.0Hz'], '1H', 2.94, 2.94), ('d', ['4.0Hz'], '3H', 1.24, 1.24)] | 15 | 8 | 15 |
10.1002_anie.201508442 | C(c1ccc(C2=NC(C)CCN2Cc2ccccc2)cc1)(F)(F)F | 12 | 12 | [0.44572186 0.17890626 0.59098189 0.28828126] | [0.14802163 0.30039065 0.84946742 0.40664064] | 19F NMR | not_known | CDCl3 | -62.72 | null | [(-62.72, None, None)] | 3 | 1 | 1 |
10.1002_anie.201508442 | CC1(C)CCN(Cc2ccccc2)C(c2ccccc2)=N1 | 14 | 14 | [0.44351255 0.13085938 0.59263881 0.22617188] | [0.14912627 0.23515626 0.84836274 0.30625002] | 1H NMR | not_known | CDCl3 | 7.45-7.42 (m, 2H), 7.33-7.22 (m, 6H), 7.16-7.14 (m, 2H), 4.22 (s, 2H), 3.15 (t, J = 8.0 Hz, 2H), 1.70 (t, J = 8.0 Hz, 2H), 1.22 (s, 6H) | null | [('m', [], '2H', 7.45, 7.42), ('m', [], '6H', 7.33, 7.22), ('m', [], '2H', 7.16, 7.14), ('s', [], '2H', 4.22, 4.22), ('t', ['8.0Hz'], '2H', 3.15, 3.15), ('t', ['8.0Hz'], '2H', 1.7, 1.7), ('s', [], '6H', 1.22, 1.22)] | 22 | 10 | 22 |
10.1002_anie.201508442 | C=CCN(C)C(=N)c1ccc(C#N)cc1 | 14 | 14 | [0.54458703 0.37382815 0.73016639 0.43476563] | [0.14802163 0.46875004 0.84946742 0.66718754] | 1H NMR | not_known | CDCl3 | 7.68-7.66 (m, 2H), 7.45-7.43 (m, 2H), 5.77-5.68 (m, 1H), 5.21-5.13 (m, 2H), 3.73 (d, J = 4.0 Hz, 2H), 2.92 (s, 3H) | null | [('m', [], '2H', 7.68, 7.66), ('m', [], '2H', 7.45, 7.43), ('m', [], '1H', 5.77, 5.68), ('m', [], '2H', 5.21, 5.13), ('d', ['4.0Hz'], '2H', 3.73, 3.73), ('s', [], '3H', 2.92, 2.92)] | 13 | 7 | 12 |
10.1039_c5ob00479a | c1(-c2nn(COC(=O)C(C)(C)C)nc2C2=CCCCC2)ccccc1 | 2 | 2 | [0.14710479 0.14609375 0.30280334 0.20546877] | [0.14457721 0.22421875 0.75625002 0.23984377] | 1H NMR | 400 MHz | CDCl3 | 7.68-7.70 (d, J=7.2Hz, 2H), 7.36-7.48(m,3H), 6.26(s, 2H), 6.08(m, 1H), 2.32-2.38(m, 2H), 2.12-2.18(m, 2H), 1.66-1.80(m, 4H), 1.24(s,9H) | null | [('d', ['7.2Hz'], '2H', 7.7, 7.68), ('m', [], '3H', 7.48, 7.36), ('s', [], '2H', 6.26, 6.26), ('m', [], '1H', 6.08, 6.08), ('m', [], '2H', 2.38, 2.32), ('m', [], '2H', 2.18, 2.12), ('m', [], '4H', 1.8, 1.66), ('s', [], '9H', 1.24, 1.24)] | 25 | 10 | 25 |
10.1039_c5ob00479a | c1(-c2nn(COC(=O)C(C)(C)C)nc2C2=CCCCC2)ccccc1 | 2 | 2 | [0.14710479 0.14609375 0.30280334 0.20546877] | [0.14457721 0.22421875 0.75625002 0.23984377] | 13C NMR | 100 MHz | CDCl3 | 177.0, 148.3, 145.7, 131.2, 130.2, 128.5, 128.5, 128.3, 128.2, 74.6, 38.9, 27.5, 27.0, 25.5, 22.6, 21.8 | null | [(177.0, None, None), (148.3, None, None), (145.7, None, None), (131.2, None, None), (130.2, None, None), (128.5, None, None), (128.5, None, None), (128.3, None, None), (128.2, None, None), (74.6, None, None), (38.9, None, None), (27.5, None, None), (27.0, None, None), (25.5, None, None), (22.6, None, None), (21.8, Non... | 20 | 16 | 16 |
10.1039_c5ob00479a | c1(-c2nn(COC(=O)C(C)(C)C)nc2C2CCCCC2=O)ccccc1 | 2 | 2 | [0.14659928 0.62656252 0.30305608 0.68828128] | [0.14457721 0.70664069 0.7471508 0.72148441] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.54 (m, 5H), 6.28 (s, 1H), 3.90 (t, J=8.5, 1H ), 3.90 (t, J=8.5, 1H ), 1.68-2.7 (m, 8H), 1.21 (s, 9H) | null | [('m', [], '5H', 7.54, 7.39), ('s', [], '1H', 6.28, 6.28), ('t', "['8.5Hz']", '1H', 3.9, 3.9), ('t', "['8.5Hz']", '1H', 3.9, 3.9), ('m', [], '8H', 2.7, 1.68), ('s', [], '9H', 1.21, 1.21)] | 25 | 10 | 25 |
10.1039_c5ob00479a | c1(-c2nn(COC(=O)C(C)(C)C)nc2C2CCCCC2=O)ccccc1 | 2 | 2 | [0.14659928 0.62656252 0.30305608 0.68828128] | [0.14457721 0.70664069 0.7471508 0.72148441] | 13C NMR | 100 MHz | CDCl3 | 208.57, 177.013, 148.11, 144.71, 130.39, 128.72, 128.67, 128.06, 74.46, 48.68, 41.86, 38.91, 32.76, 27.34, 24.67 | null | [(208.57, None, None), (177.013, None, None), (148.11, None, None), (144.71, None, None), (130.39, None, None), (128.72, None, None), (128.67, None, None), (128.06, None, None), (74.46, None, None), (48.68, None, None), (41.86, None, None), (38.91, None, None), (32.76, None, None), (27.34, None, None), (24.67, None, No... | 20 | 16 | 15 |
10.1039_c5ob00479a | [C@H](O)(CC)c1ccc(Cl)cc1 | 4 | 4 | [0.14685203 0.60703127 0.25073531 0.66015625] | [0.14457721 0.69296881 0.85431985 0.79921877] | 1H NMR | 400 MHz | CDCl3 | 7.29 (d, J = 8.4 Hz, 2H), 7.24(d, J = 8.4 Hz, 2H), 4.57 (t, J = 6.8 Hz, 1H), 2.12 (s, 1H), 1.82-1.66 (m, 2H), 0.90 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.29, 7.29), ('d', ['8.4Hz'], '2H', 7.24, 7.24), ('t', ['6.8Hz'], '1H', 4.57, 4.57), ('s', [], '1H', 2.12, 2.12), ('m', [], '2H', 1.82, 1.66), ('t', ['7.2Hz'], '3H', 0.9, 0.9)] | 11 | 6 | 11 |
10.1039_c5ob00479a | [C@H](O)(CC)c1ccc(Cl)cc1 | 4 | 4 | [0.14685203 0.60703127 0.25073531 0.66015625] | [0.14457721 0.69296881 0.85431985 0.79921877] | 13C NMR | 100 MHz | CDCl3 | 143.0, 133.0, 128.4, 127.3, 75.2, 31.9, 9.9 | null | [(143.0, None, None), (133.0, None, None), (128.4, None, None), (127.3, None, None), (75.2, None, None), (31.9, None, None), (9.9, None, None)] | 9 | 7 | 7 |
10.1039_c5ob00479a | C(C)[C@H](O)c1ccc(OC)cc1 | 4 | 5 | [0.14634651 0.81718753 0.26185663 0.87031255] | [0.14533549 0.09057618 0.85533092 0.19648438] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.25 (m, 2H), 6.90-6.86(m, 2H), 4.54 (t, J = 6.7 Hz, 1H), 3.80(s, 3H), 1.84-1.69 (m, 3H), 0.89 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.36, 7.25), ('m', [], '2H', 6.9, 6.86), ('t', ['6.7Hz'], '1H', 4.54, 4.54), ('s', [], '3H', 3.8, 3.8), ('m', [], '3H', 1.84, 1.69), ('t', ['7.2Hz'], '3H', 0.89, 0.89)] | 14 | 7 | 14 |
10.1039_c5ob00479a | C(C)[C@H](O)c1ccc(OC)cc1 | 4 | 5 | [0.14634651 0.81718753 0.26185663 0.87031255] | [0.14533549 0.09057618 0.85533092 0.19648438] | 13C NMR | 100 MHz | CDCl3 | 158.8, 136.9, 127.2, 113.7, 75.4, 55.2, 31.7, 10.1 | null | [(158.8, None, None), (136.9, None, None), (127.2, None, None), (113.7, None, None), (75.4, None, None), (55.2, None, None), (31.7, None, None), (10.1, None, None)] | 10 | 8 | 8 |
10.1039_c5ob00479a | O(C)c1cccc([C@H](O)CC)c1 | 5 | 5 | [0.14710479 0.23007813 0.26185663 0.29453127] | [0.14457721 0.31757815 0.85330888 0.44062501] | 1H NMR | 400 MHz | CDCl3 | 7.26 (t, J = 8.0 Hz, 2H), 6.91 (d, J = 6.8 Hz, 2H), 6.83-6.80 (m, 1H), 4.57 (t, J = 6.5 Hz, 1H), 3.81 (s, 3H), 1.85-1.71 (m, 2H), 0.92 (t, J = 7.4 Hz, 3H) | null | [('t', ['8.0Hz'], '2H', 7.26, 7.26), ('d', ['6.8Hz'], '2H', 6.91, 6.91), ('m', [], '1H', 6.83, 6.8), ('t', ['6.5Hz'], '1H', 4.57, 4.57), ('s', [], '3H', 3.81, 3.81), ('m', [], '2H', 1.85, 1.71), ('t', ['7.4Hz'], '3H', 0.92, 0.92)] | 14 | 9 | 14 |
10.1039_c5ob00479a | O(C)c1cccc([C@H](O)CC)c1 | 5 | 5 | [0.14710479 0.23007813 0.26185663 0.29453127] | [0.14457721 0.31757815 0.85330888 0.44062501] | 13C NMR | 100 MHz | CDCl3 | 159.7, 146.3, 129.4, 118.3, 112.9, 111.4, 75.9, 55.2, 31.8, 10.1 | null | [(159.7, None, None), (146.3, None, None), (129.4, None, None), (118.3, None, None), (112.9, None, None), (111.4, None, None), (75.9, None, None), (55.2, None, None), (31.8, None, None), (10.1, None, None)] | 10 | 10 | 10 |
10.1039_c5ob00479a | O(C)c1ccccc1[C@H](O)CC | 5 | 5 | [0.14723117 0.45937502 0.22305839 0.51250003] | [0.14457721 0.55781255 0.85533092 0.6632813 ] | 13C NMR | 100 MHz | CDCl3 | 159.7, 146.3, 129.4, 118.3, 112.9, 111.5, 75.9, 55.3, 31.9, 10.1 | null | [(159.7, None, None), (146.3, None, None), (129.4, None, None), (118.3, None, None), (112.9, None, None), (111.5, None, None), (75.9, None, None), (55.3, None, None), (31.9, None, None), (10.1, None, None)] | 10 | 10 | 10 |
10.1039_c5ob00479a | [C@H](O)(CC)c1ccccc1Cl | 5 | 5 | [0.14685203 0.69609378 0.22369028 0.7492188 ] | [0.14457721 0.79140627 0.85330888 0.87890633] | 1H NMR | 400 MHz | CDCl3 | 7.55 (dd, J = 1.6 Hz, J = 7.6 Hz, 1H), 7.36-7.25 (m, 2H), 7.25-7.16 (m, 1H), 5.10-5.05 (dd, J = 4.8 Hz, J = 7.6 Hz, 1H), 2.14 (s, 1H), 1.90-1.71 (m, 2H), 1.01 (t, J = 7.2 Hz, 3H) | null | [('dd', "['1.6Hz', '7.6Hz']", '1H', 7.55, 7.55), ('m', [], '2H', 7.36, 7.25), ('m', [], '1H', 7.25, 7.16), ('dd', "['4.8Hz', '7.6Hz']", '1H', 5.1, 5.05), ('s', [], '1H', 2.14, 2.14), ('m', [], '2H', 1.9, 1.71), ('t', ['7.2Hz'], '3H', 1.01, 1.01)] | 11 | 8 | 11 |
10.1039_c5ob00479a | [C@H](O)(CC)c1ccccc1Cl | 5 | 5 | [0.14685203 0.69609378 0.22369028 0.7492188 ] | [0.14457721 0.79140627 0.85330888 0.87890633] | 13C NMR | 100 MHz | CDCl3 | 141.9, 131.9, 129.3,128.3, 127.1, 127.0, 71.9, 30.4, 10.1 | null | [(141.9, None, None), (131.9, None, None), (129.3, None, None), (128.3, None, None), (127.1, None, None), (127.0, None, None), (71.9, None, None), (30.4, None, None), (10.1, None, None)] | 9 | 9 | 9 |
10.1021_ja1006838 | C=CCCCCOC1C=CC(CNC(C2N=C(C(NCC3C=CC(OCCCCC=C)=CC=3)=O)C=C(O)C=2)=O)=CC=1 | 1 | 1 | [0.40946694 0.5773438 0.58740813 0.8117188 ] | [0.17895221 0.84921881 0.81893387 0.9132813 ] | 13C NMR | 100 MHz | CDCl3 | 25.3, 28.7, 33.4, 43.1, 67.7, 112.9, 114.5, 114.7, 129.0, 129.4, 138.5, 149.9, 158.5, 164.1, 167.1 | null | [(25.3, None, None), (28.7, None, None), (33.4, None, None), (43.1, None, None), (67.7, None, None), (112.9, None, None), (114.5, None, None), (114.7, None, None), (129.0, None, None), (129.4, None, None), (138.5, None, None), (149.9, None, None), (158.5, None, None), (164.1, None, None), (167.1, None, None)] | 33 | 15 | 15 |
10.1021_ja1006838 | C=CCCCCOC1C=CC(CNC(C2N=C(C(NCC3C=CC(OCCCCC=C)=CC=3)=O)C=C(OC(C)C)C=2)=O)=CC=1 | 2 | 2 | [0.40946694 0.47890627 0.58740813 0.73593756] | [0.17693016 0.7726563 0.81994489 0.91015633] | 13C NMR | 100 MHz | CDCl3 | 21.7, 25.3, 28.7, 33.4, 42.9, 67.8, 71.2, 112.1, 114.6, 114.8, 129.1, 130.0, 138.5, 150.7, 158.5, 163.5, 166.9 | null | [(21.7, None, None), (25.3, None, None), (28.7, None, None), (33.4, None, None), (42.9, None, None), (67.8, None, None), (71.2, None, None), (112.1, None, None), (114.6, None, None), (114.8, None, None), (129.1, None, None), (130.0, None, None), (138.5, None, None), (150.7, None, None), (158.5, None, None), (163.5, Non... | 36 | 17 | 17 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccccc3C23C=CC(=O)C=C3)ccccc1 | 4 | 4 | [0.14967859 0.56054691 0.26732263 0.64882814] | [0.1474693 0.65937504 0.84781045 0.84062503] | 1H NMR | 600 MHz | CDCl3 | 8.19-8.08 (m, 1H), 7.53-7.38 (m, 2H), 7.23-7.18 (m, 4H), 6.94 (d, J = 7.7 Hz, 2H), 6.71 (d, J = 8.6 Hz, 2H), 6.22-6.20 (m, 2H), 3.29 (s, 2H), 2.03-2.00 (m, 3H) | null | [('m', [], '1H', 8.19, 8.08), ('m', [], '2H', 7.53, 7.38), ('m', [], '4H', 7.23, 7.18), ('d', ['7.7Hz'], '2H', 6.94, 6.94), ('d', ['8.6Hz'], '2H', 6.71, 6.71), ('m', [], '2H', 6.22, 6.2), ('s', [], '2H', 3.29, 3.29), ('m', [], '3H', 2.03, 2.0)] | 18 | 11 | 18 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3ccccc3C23C=CC(=O)C=C3)ccccc1 | 4 | 4 | [0.14967859 0.56054691 0.26732263 0.64882814] | [0.1474693 0.65937504 0.84781045 0.84062503] | 13C NMR | 151 MHz | CDCl3 | 204.9, 184.8, 183.0, 153.6, 149.0, 138.2, 136.0, 134.5, 133.2, 130.1, 130.0, 128.8, 128.6, 128.2, 128.0, 127.9, 127.8, 127.6, 50.7, 42.7, 30.1 | null | [(204.9, None, None), (184.8, None, None), (183.0, None, None), (153.6, None, None), (149.0, None, None), (138.2, None, None), (136.0, None, None), (134.5, None, None), (133.2, None, None), (130.1, None, None), (130.0, None, None), (128.8, None, None), (128.6, None, None), (128.2, None, None), (128.0, None, None), (127... | 24 | 20 | 21 |
10.1002_ejoc.202100656 | c1(C2=C(CC(C)=O)C(=O)c3cc(Cl)ccc3C23C=CC(=O)C=C3)ccccc1 | 5 | 5 | [0.15050707 0.12265625 0.30570885 0.21640625] | [0.14857395 0.23242189 0.84891508 0.44257813] | 1H NMR | 600 MHz | CDCl3 | 8.24-8.17 (m, 1H), 7.27-7.16 (m, 3H), 7.15-7.08 (m, 1H), 6.97-6.90 (m, 2H), 6.86 (dt, J = 23.4, 11.7 Hz, 1H), 6.73-6.70 (m, 2H), 6.24 (t, J = 11.6 Hz, 2H), 3.29 (s, 2H), 2.04 (s, 3H) | null | [('m', [], '1H', 8.24, 8.17), ('m', [], '3H', 7.27, 7.16), ('m', [], '1H', 7.15, 7.08), ('m', [], '2H', 6.97, 6.9), ('dt', ['23.4Hz', '11.7Hz'], '1H', 6.86, 6.86), ('m', [], '2H', 6.73, 6.7), ('t', ['11.6Hz'], '2H', 6.24, 6.24), ('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)c3cc(Cl)ccc3C23C=CC(=O)C=C3)ccccc1 | 5 | 5 | [0.15050707 0.12265625 0.30570885 0.21640625] | [0.14857395 0.23242189 0.84891508 0.44257813] | 13C NMR | 151 MHz | CDCl3 | 205.0, 184.6, 181.9, 166.4, 164.7, 153.5, 148.4, 141.3 (d, J = 8.2 Hz), 135.7, 134.4, 131.0 (d, J = 9.2 Hz), 130.4, 128.8, 128.0, 127.5, 126.6, 116.9 (d, J = 21.14 Hz), 114.8 (d, J = 24.16 Hz), 50.6, 42.7, 30.2 | null | [(205.0, None, None), (184.6, None, None), (181.9, None, None), (166.4, None, None), (164.7, None, None), (153.5, None, None), (148.4, None, None), (141.3, 'd', 8.2), (135.7, None, None), (134.4, None, None), (131.0, 'd', 9.2), (130.4, None, None), (128.8, None, None), (128.0, None, None), (127.5, None, None), (126.6, ... | 24 | 20 | 21 |
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] | 1H NMR | 600 MHz | CDCl3 | 8.11 (d, J = 8.5 Hz, 1H), 7.40 (dd, J = 8.5, 2.0 Hz, 1H), 7.29-7.17 (m, 3H), 7.15 (d, J = 1.9 Hz, 1H), 6.95-6.90 (m, 2H), 6.74-6.68 (m, 2H), 6.30-6.23 (m, 2H), 3.29 (s, 2H), 2.04 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.11, 8.11), ('dd', ['8.5Hz', '2.0Hz'], '1H', 7.4, 7.4), ('m', [], '3H', 7.29, 7.17), ('d', ['1.9Hz'], '1H', 7.15, 7.15), ('m', [], '2H', 6.95, 6.9), ('m', [], '2H', 6.74, 6.68), ('m', [], '2H', 6.3, 6.23), ('s', [], '2H', 3.29, 3.29), ('s', [], '3H', 2.04, 2.04)] | 17 | 10 | 17 |
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