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_d3gc00368j | CN(C)C(=O)C(=O)c1ccccc1 | 29 | 29 | [0.44130329 0.79062506 0.57827854 0.84531256] | [0.16804321 0.86328132 0.64621384 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 7.5 Hz, 2H), 7.65 (t, J = 9.0 Hz, 1H), 7.52 (t, J = 7.7 Hz, 2H), 3.13 (s, 3H), 2.97 (s, 3H) | null | [('d', ['7.5Hz'], '2H', 7.95, 7.95), ('t', ['9.0Hz'], '1H', 7.65, 7.65), ('t', ['7.7Hz'], '2H', 7.52, 7.52), ('s', [], '3H', 3.13, 3.13), ('s', [], '3H', 2.97, 2.97)] | 11 | 4 | 11 |
10.1039_d3gc00368j | CN(C)C(=O)C(=O)c1ccccc1 | 29 | 29 | [0.44130329 0.79062506 0.57827854 0.84531256] | [0.16804321 0.86328132 0.64621384 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 191.8, 167.1, 134.7, 133.1, 130.0, 129.7, 129.0, 128.5, 37.1, 34.0 | null | [(191.8, None, None), (167.1, None, None), (134.7, None, None), (133.1, None, None), (130.0, None, None), (129.7, None, None), (129.0, None, None), (128.5, None, None), (37.1, None, None), (34.0, None, None)] | 10 | 7 | 10 |
10.1039_d3gc00368j | O=C(C(=O)N1CCOCC1)c1ccccc1 | 30 | 30 | [0.44572186 0.31367188 0.59926669 0.37539064] | [0.16900977 0.39062504 0.61915016 0.40351563] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 8.0 Hz, 2H), 7.60 (t, J = 7.2 Hz, 1H), 7.46 (t, J = 7.6 Hz, 2H), 3.73 (s, 4H), 3.71-3.61 (m, 2H), 3.46-3.31 (m, 2H) | null | [('d', ['8.0Hz'], '2H', 7.9, 7.9), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('t', ['7.6Hz'], '2H', 7.46, 7.46), ('s', [], '4H', 3.73, 3.73), ('m', [], '2H', 3.71, 3.61), ('m', [], '2H', 3.46, 3.31)] | 13 | 5 | 13 |
10.1039_d3gc00368j | O=C(C(=O)N1CCOCC1)c1ccccc1 | 30 | 30 | [0.44572186 0.31367188 0.59926669 0.37539064] | [0.16900977 0.39062504 0.61915016 0.40351563] | 13C NMR | 100 MHz | CDCl3 | 191.2, 165.5, 135.0, 133.0, 129.7, 129.1, 66.8, 66.7, 46.3, 41.6 | null | [(191.2, None, None), (165.5, None, None), (135.0, None, None), (133.0, None, None), (129.7, None, None), (129.1, None, None), (66.8, None, None), (66.7, None, None), (46.3, None, None), (41.6, None, None)] | 12 | 8 | 10 |
10.1039_d3gc00368j | CCCN(CCC)C(=O)C(=O)c1ccccc1 | 30 | 30 | [0.41258267 0.60976564 0.58380173 0.6894532 ] | [0.16845745 0.70625004 0.61638856 0.71875007] | 1H NMR | 400 MHz | CDCl3 | 7.87 (dd, J = 5.1, 3.3 Hz, 2H), 7.62-7.52 (m, 1H), 7.43 (dd, J = 10.6, 4.7 Hz, 2H), 3.45-3.35 (m, 2H), 3.16-2.99 (m, 2H), 1.72-1.60 (m, 2H), 1.57-1.47 (m, 2H), 0.94 (t, J = 7.4 Hz, 3H), 0.72 (t, J = 7.5 Hz, 3H) | null | [('dd', ['5.1Hz', '3.3Hz'], '2H', 7.87, 7.87), ('m', [], '1H', 7.62, 7.52), ('dd', ['10.6Hz', '4.7Hz'], '2H', 7.43, 7.43), ('m', [], '2H', 3.45, 3.35), ('m', [], '2H', 3.16, 2.99), ('m', [], '2H', 1.72, 1.6), ('m', [], '2H', 1.57, 1.47), ('t', ['7.4Hz'], '3H', 0.94, 0.94), ('t', ['7.5Hz'], '3H', 0.72, 0.72)] | 19 | 6 | 19 |
10.1039_d3gc00368j | CCCN(CCC)C(=O)C(=O)c1ccccc1 | 30 | 30 | [0.41258267 0.60976564 0.58380173 0.6894532 ] | [0.16845745 0.70625004 0.61638856 0.71875007] | 13C NMR | 100 MHz | CDCl3 | 191.6, 167.2, 134.5, 133.4, 129.6, 128.9, 49.3, 45.9, 21.8, 20.6, 11.4, 11.0 | null | [(191.6, None, None), (167.2, None, None), (134.5, None, None), (133.4, None, None), (129.6, None, None), (128.9, None, None), (49.3, None, None), (45.9, None, None), (21.8, None, None), (20.6, None, None), (11.4, None, None), (11.0, None, None)] | 14 | 9 | 12 |
10.1039_d3gc00368j | O=C(c1ccccc1)C(F)(F)c1ccccc1N1CCCC1 | 31 | 31 | [0.42307674 0.14765626 0.572203 0.22734376] | [0.16942401 0.2419922 0.62025479 0.25488283] | 1H NMR | 400 MHz | CDCl3 | 7.82 (dd, J = 7.8, 1.1 Hz, 1H), 7.64 (d, J = 7.7 Hz, 2H), 7.38 (dd, J = 16.9, 7.9 Hz, 2H), 7.27 (t, J = 7.5 Hz, 1H), 7.22 (t, J = 7.8 Hz, 2H), 7.09 (d, J = 7.9 Hz, 1H), 2.51 (t, J = 6.1 Hz, 4H), 1.76-1.38 (m, 4H) | null | [('dd', ['7.8Hz', '1.1Hz'], '1H', 7.82, 7.82), ('d', ['7.7Hz'], '2H', 7.64, 7.64), ('dd', ['16.9Hz', '7.9Hz'], '2H', 7.38, 7.38), ('t', ['7.5Hz'], '1H', 7.27, 7.27), ('t', ['7.8Hz'], '2H', 7.22, 7.22), ('d', ['7.9Hz'], '1H', 7.09, 7.09), ('t', ['6.1Hz'], '4H', 2.51, 2.51), ('m', [], '4H', 1.76, 1.38)] | 17 | 9 | 17 |
10.1039_d3gc00368j | O=C(c1ccccc1)C(F)(F)c1ccccc1N1CCCC1 | 31 | 31 | [0.42307674 0.14765626 0.572203 0.22734376] | [0.16942401 0.2419922 0.62025479 0.25488283] | 13C NMR | 100 MHz | CDCl3 | 183.0 (t, J = 27.4 Hz), 148.3, 133.2, 132.4, 132.0, 128.1, 128.1, 126.1 (t, J = 5.3 Hz), 125.6, 122.7, 114.5 (t, J = 245.1 Hz), 53.1, 24.1 | null | [(183.0, 't', 27.4), (148.3, None, None), (133.2, None, None), (132.4, None, None), (132.0, None, None), (128.1, None, None), (128.1, None, None), (126.1, 't', 5.3), (125.6, None, None), (122.7, None, None), (114.5, 't', 245.1), (53.1, None, None), (24.1, None, None)] | 18 | 14 | 13 |
10.1039_d3gc00368j | O=C(c1ccccc1)C(F)(F)c1ccccc1N1CCCC1 | 31 | 31 | [0.42307674 0.14765626 0.572203 0.22734376] | [0.16942401 0.2419922 0.62025479 0.25488283] | 19F NMR | 376 MHz | CDCl3 | -93.0 (s) | null | [(-93.0, None, None)] | 2 | 1 | 1 |
10.1039_c8cc01577e | CC(I)CN(C)c1ccccc1 | 2 | 2 | [0.14995474 0.14433595 0.26649417 0.19394532] | [0.1474693 0.21914064 0.84394423 0.26914065] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.19 (m, 2H), 6.72 (t, J = 7.3 Hz, 1H), 6.65 (d, J = 8.1 Hz, 2H), 4.44-4.26 (m, 1H), 3.93-3.77 (m, 1H), 3.56-3.42 (m, 1H), 2.99 (s, 3H), 1.87 (d, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 7.27, 7.19), ('t', ['7.3Hz'], '1H', 6.72, 6.72), ('d', ['8.1Hz'], '2H', 6.65, 6.65), ('m', [], '1H', 4.44, 4.26), ('m', [], '1H', 3.93, 3.77), ('m', [], '1H', 3.56, 3.42), ('s', [], '3H', 2.99, 2.99), ('d', ['6.8Hz'], '3H', 1.87, 1.87)] | 14 | 7 | 14 |
10.1039_c8cc01577e | CC(I)CN(C)c1ccccc1 | 2 | 2 | [0.14995474 0.14433595 0.26649417 0.19394532] | [0.1474693 0.21914064 0.84394423 0.26914065] | 13C NMR | 100 MHz | CDCl3 | 148.1, 129.3, 116.9, 111.8, 63.1, 39.8, 25.9, 25.9 | null | [(148.1, None, None), (129.3, None, None), (116.9, None, None), (111.8, None, None), (63.1, None, None), (39.8, None, None), (25.9, None, None), (25.9, None, None)] | 10 | 8 | 8 |
10.1039_c8cc01577e | COc1ccc(CCC(C)I)cc1 | 2 | 2 | [0.15105939 0.28007814 0.31620293 0.33632814] | [0.14871203 0.34921877 0.57054603 0.36171876] | 1H NMR | 400 MHz | CDCl3 | 7.05 (d, J = 8.6 Hz, 2H), 6.76 (d, J = 8.6 Hz, 2H), 4.08-3.97 (m, 1H), 3.72 (s, 3H), 2.75-2.67 (m, 1H), 2.62-2.51 (m, 1H), 2.18-2.00 (m, 1H), 1.87 (d, J = 6.8 Hz, 3H), 1.80-1.70 (m, 1H) | null | [('d', ['8.6Hz'], '2H', 7.05, 7.05), ('d', ['8.6Hz'], '2H', 6.76, 6.76), ('m', [], '1H', 4.08, 3.97), ('s', [], '3H', 3.72, 3.72), ('m', [], '1H', 2.75, 2.67), ('m', [], '1H', 2.62, 2.51), ('m', [], '1H', 2.18, 2.0), ('d', ['6.8Hz'], '3H', 1.87, 1.87), ('m', [], '1H', 1.8, 1.7)] | 15 | 7 | 15 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CC(I)CC2)cc1 | 2 | 2 | [0.15078323 0.44687502 0.19773038 0.50312504] | [0.14802163 0.53359376 0.84063029 0.58359377] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.19 Hz, 2H), 7.34 (d, J = 8.0 Hz, 2H), 4.15-4.14 (m, 1H), 3.90 (dd, J = 11.7, 5.9 Hz, 1H), 3.55 (dd, J = 11.7, 4.8 Hz, 1H), 3.43 (dd, J = 7.4, 6.1 Hz, 2H), 2.43 (s, 3H), 2.31-2.20 (m, 1H), 2.17-2.07 (m, 1H) | null | [('d', ['8.19Hz'], '2H', 7.74, 7.74), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 4.15, 4.14), ('dd', ['11.7Hz', '5.9Hz'], '1H', 3.9, 3.9), ('dd', ['11.7Hz', '4.8Hz'], '1H', 3.55, 3.55), ('dd', ['7.4Hz', '6.1Hz'], '2H', 3.43, 3.43), ('s', [], '3H', 2.43, 2.43), ('m', [], '1H', 2.31, 2.2), ('m', [], '1H', 2.17, ... | 14 | 7 | 14 |
10.1039_c8cc01577e | O=C(c1ccccc1)N1CCC(I)CC1 | 2 | 2 | [0.15050707 0.60703127 0.25544778 0.63750003] | [0.14857395 0.6640625 0.84836274 0.69453129] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.34 (m, 5H), 4.58-4.46 (m, 1H), 4.02-3.85 (m, 1H), 3.69-3.46 (m, 2H), 3.38-3.25 (m, 1H), 2.30-1.88 (m, 4H) | null | [('m', [], '5H', 7.47, 7.34), ('m', [], '1H', 4.58, 4.46), ('m', [], '1H', 4.02, 3.85), ('m', [], '2H', 3.69, 3.46), ('m', [], '1H', 3.38, 3.25), ('m', [], '4H', 2.3, 1.88)] | 14 | 6 | 14 |
10.1039_c8cc01577e | O=C(c1ccccc1)N1CCC(I)CC1 | 2 | 2 | [0.15050707 0.60703127 0.25544778 0.63750003] | [0.14857395 0.6640625 0.84836274 0.69453129] | 13C NMR | 101 MHz | CDCl3 | 170.56, 135.71, 129.83, 128.61, 126.91, 47.71, 42.20, 37.94, 37.16, 26.78 | null | [(170.56, None, None), (135.71, None, None), (129.83, None, None), (128.61, None, None), (126.91, None, None), (47.71, None, None), (42.2, None, None), (37.94, None, None), (37.16, None, None), (26.78, None, None)] | 12 | 8 | 10 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(I)CC2)cc1 | 2 | 2 | [0.15078323 0.73671876 0.2546193 0.76796876] | [0.14802163 0.79218754 0.84670582 0.84375007] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 8.3 Hz, 2H), 7.34 (d, J = 8.0 Hz, 2H), 4.33-4.22 (m, 1H), 3.20-3.12 (m, 2H), 3.05-2.88 (m, 2H), 2.44 (s, 3H), 2.17-2.06 (m, 4H) | null | [('d', ['8.3Hz'], '2H', 7.65, 7.65), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 4.33, 4.22), ('m', [], '2H', 3.2, 3.12), ('m', [], '2H', 3.05, 2.88), ('s', [], '3H', 2.44, 2.44), ('m', [], '4H', 2.17, 2.06)] | 16 | 6 | 16 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(I)CC2)cc1 | 2 | 2 | [0.15078323 0.73671876 0.2546193 0.76796876] | [0.14802163 0.79218754 0.84670582 0.84375007] | 13C NMR | 101 MHz | CDCl3 | 143.9, 133.5, 129.9, 127.8, 45.8, 36.6, 25.7, 21.7 | null | [(143.9, None, None), (133.5, None, None), (129.9, None, None), (127.8, None, None), (45.8, None, None), (36.6, None, None), (25.7, None, None), (21.7, None, None)] | 12 | 8 | 8 |
10.1039_c8cc01577e | O=C(OCc1ccccc1)N1CC(I)C1 | 2 | 3 | [0.1516117 0.85546882 0.24219211 0.91015632] | [0.14912627 0.10820313 0.84063029 0.13886719] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.30 (m, 5H), 5.11 (s, 2H), 4.75-4.71 (m, 2H), 4.54-4.47 (m, 1H), 4.38-4.35 (m, 2H) | null | [('m', [], '5H', 7.39, 7.3), ('s', [], '2H', 5.11, 5.11), ('m', [], '2H', 4.75, 4.71), ('m', [], '1H', 4.54, 4.47), ('m', [], '2H', 4.38, 4.35)] | 12 | 6 | 12 |
10.1039_c8cc01577e | CCCC(I)CCC | 3 | 3 | [0.14995474 0.36601565 0.26842729 0.41757815] | [0.14857395 0.42187504 0.84836274 0.47265629] | 1H NMR | 400 MHz | CDCl3 | 4.27-4.01 (m, 1H), 1.93-1.77 (m, 2H), 1.70-1.61 (m, 2H), 1.59-1.51 (m, 2H), 1.47-1.36 (m, 2H), 0.93 (t, J = 7.3 Hz, 6H) | null | [('m', [], '1H', 4.27, 4.01), ('m', [], '2H', 1.93, 1.77), ('m', [], '2H', 1.7, 1.61), ('m', [], '2H', 1.59, 1.51), ('m', [], '2H', 1.47, 1.36), ('t', ['7.3Hz'], '6H', 0.93, 0.93)] | 15 | 4 | 15 |
10.1039_c8cc01577e | CCCC(I)CCC | 3 | 3 | [0.14995474 0.36601565 0.26842729 0.41757815] | [0.14857395 0.42187504 0.84836274 0.47265629] | 13C NMR | 101 MHz | CDCl3 | 42.88, 40.18, 22.92, 13.41 | null | [(42.88, None, None), (40.18, None, None), (22.92, None, None), (13.41, None, None)] | 7 | 4 | 4 |
10.1039_c8cc01577e | COc1ccc(OCCCI)cc1 | 3 | 3 | [0.14995474 0.48359379 0.30377574 0.52265629] | [0.14926434 0.53437504 0.43191387 0.54726564] | 1H NMR | 400 MHz | CDCl3 | 6.99-6.65 (m, 4H), 4.07-3.88 (m, 2H), 3.77 (s, 3H), 3.37 (t, J = 6.7 Hz, 2H), 2.25 (dq, J = 12.5, 6.3 Hz, 2H) | null | [('m', [], '4H', 6.99, 6.65), ('m', [], '2H', 4.07, 3.88), ('s', [], '3H', 3.77, 3.77), ('t', ['6.7Hz'], '2H', 3.37, 3.37), ('dq', ['12.5Hz', '6.3Hz'], '2H', 2.25, 2.25)] | 13 | 6 | 13 |
10.1039_c8cc01577e | c1ccc(CN(c2ccccc2)C(C(CC)Br)=O)cc1 | 3 | 3 | [0.15133554 0.609375 0.25682858 0.65625 ] | [0.14802163 0.68203126 0.85278131 0.75078128] | 1H NMR | 400 MHz | CDCl3 | 7.43-6.92 (m, 10H), 4.90 (q, J = 14.2 Hz, 2H), 4.07-3.84 (m, 1H), 2.26-2.09 (m, 1H), 2.05-1.78 (m, 1H), 0.89 (t, J = 7.3 Hz, 3H) | null | [('m', [], '10H', 7.43, 6.92), ('q', ['14.2Hz'], '2H', 4.9, 4.9), ('m', [], '1H', 4.07, 3.84), ('m', [], '1H', 2.26, 2.09), ('m', [], '1H', 2.05, 1.78), ('t', ['7.3Hz'], '3H', 0.89, 0.89)] | 18 | 10 | 18 |
10.1039_c8cc01577e | c1ccc(CN(c2ccccc2)C(C(CC)Br)=O)cc1 | 3 | 3 | [0.15133554 0.609375 0.25682858 0.65625 ] | [0.14802163 0.68203126 0.85278131 0.75078128] | 13C NMR | 101 MHz | CDCl3 | 169.03, 141.11, 136.91, 129.74, 128.88, 128.63, 128.49, 128.38, 127.60, 53.57, 46.04, 28.69, 12.17 | null | [(169.03, None, None), (141.11, None, None), (136.91, None, None), (129.74, None, None), (128.88, None, None), (128.63, None, None), (128.49, None, None), (128.38, None, None), (127.6, None, None), (53.57, None, None), (46.04, None, None), (28.69, None, None), (12.17, None, None)] | 17 | 13 | 13 |
10.1039_c8cc01577e | CCCCCCC#Cc1ccc(C#N)cc1 | 4 | 4 | [0.15105939 0.16308594 0.35431298 0.21152344] | [0.14857395 0.23710939 0.84836274 0.28789064] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.47 (m, 2H), 7.42-7.36 (m, 2H), 2.36 (t, J = 7.1 Hz, 2H), 1.53 (dd, J = 14.5, 7.1 Hz, 2H), 1.37 (ddd, J = 13.4, 9.3, 7.1 Hz, 2H), 1.25 (dt, J = 7.5, 3.6 Hz, 4H), 0.87-0.81 (m, 3H) | null | [('m', [], '2H', 7.52, 7.47), ('m', [], '2H', 7.42, 7.36), ('t', ['7.1Hz'], '2H', 2.36, 2.36), ('dd', ['14.5Hz', '7.1Hz'], '2H', 1.53, 1.53), ('ddd', ['13.4Hz', '9.3Hz', '7.1Hz'], '2H', 1.37, 1.37), ('dt', ['7.5Hz', '3.6Hz'], '4H', 1.25, 1.25), ('m', [], '3H', 0.87, 0.81)] | 17 | 8 | 17 |
10.1039_c8cc01577e | CCCCCCC#Cc1cccc(C(=O)OCC)c1 | 4 | 4 | [0.14940243 0.31601565 0.36535937 0.35585939] | [0.14967859 0.36757814 0.54458703 0.38007813] | 1H NMR | 400 MHz | CDCl3 | 8.06 (t, J = 1.6 Hz, 1H), 7.99-7.89 (m, 1H), 7.58-7.50 (m, 1H), 7.36 (dd, J = 9.8, 5.7 Hz, 1H), 4.37 (q, J = 7.1 Hz, 2H), 2.41 (t, J = 7.1 Hz, 2H), 1.66-1.54 (m, 2H), 1.50-1.43 (m, 2H), 1.39 (t, J = 7.1 Hz, 3H), 1.35-1.30 (m, 4H), 0.96-0.86 (m, 3H) | null | [('t', ['1.6Hz'], '1H', 8.06, 8.06), ('m', [], '1H', 7.99, 7.89), ('m', [], '1H', 7.58, 7.5), ('dd', ['9.8Hz', '5.7Hz'], '1H', 7.36, 7.36), ('q', ['7.1Hz'], '2H', 4.37, 4.37), ('t', ['7.1Hz'], '2H', 2.41, 2.41), ('m', [], '2H', 1.66, 1.54), ('m', [], '2H', 1.5, 1.43), ('t', ['7.1Hz'], '3H', 1.39, 1.39), ('m', [], '4H',... | 22 | 12 | 22 |
10.1039_c8cc01577e | CCCCCCC#Cc1cccc(C(=O)OCC)c1 | 4 | 4 | [0.14940243 0.31601565 0.36535937 0.35585939] | [0.14967859 0.36757814 0.54458703 0.38007813] | 13C NMR | 101 MHz | CDCl3 | 166.25, 135.78, 132.77, 130.73, 128.61, 128.40, 124.61, 91.69, 79.84, 61.25, 31.51, 28.77, 22.71, 19.54, 14.46, 14.22, 0.14 | null | [(166.25, None, None), (135.78, None, None), (132.77, None, None), (130.73, None, None), (128.61, None, None), (128.4, None, None), (124.61, None, None), (91.69, None, None), (79.84, None, None), (61.25, None, None), (31.51, None, None), (28.77, None, None), (22.71, None, None), (19.54, None, None), (14.46, None, None)... | 17 | 17 | 17 |
10.1039_c8cc01577e | CCCCCCC#Cc1cccc(C(C)=O)c1 | 4 | 4 | [0.1502309 0.48164067 0.34602818 0.52382814] | [0.14967859 0.53437504 0.59484812 0.54687504] | 1H NMR | 400 MHz | CDCl3 | 7.97 (t, J = 1.6 Hz, 1H), 7.92-7.84 (m, 1H), 7.61-7.52 (m, 1H), 7.42-7.35 (m, 1H), 2.60 (s, 3H), 2.42 (t, J = 7.1 Hz, 2H), 1.67-1.58 (m, 2H), 1.46 (ddd, J = 13.4, 9.4, 7.1 Hz, 2H), 1.33 (dt, J = 7.4, 3.6 Hz, 4H), 0.95-0.87 (m, 3H) | null | [('t', ['1.6Hz'], '1H', 7.97, 7.97), ('m', [], '1H', 7.92, 7.84), ('m', [], '1H', 7.61, 7.52), ('m', [], '1H', 7.42, 7.35), ('s', [], '3H', 2.6, 2.6), ('t', ['7.1Hz'], '2H', 2.42, 2.42), ('m', [], '2H', 1.67, 1.58), ('ddd', ['13.4Hz', '9.4Hz', '7.1Hz'], '2H', 1.46, 1.46), ('dt', ['7.4Hz', '3.6Hz'], '4H', 1.33, 1.33), (... | 20 | 11 | 20 |
10.1039_c8cc01577e | CCCCCCC#Cc1cccc(C(C)=O)c1 | 4 | 4 | [0.1502309 0.48164067 0.34602818 0.52382814] | [0.14967859 0.53437504 0.59484812 0.54687504] | 13C NMR | 101 MHz | CDCl3 | 197.61, 137.07, 135.89, 131.56, 128.53, 127.09, 124.72, 91.78, 79.65, 31.36, 28.63, 28.62, 26.66, 22.57, 19.40, 14.08 | null | [(197.61, None, None), (137.07, None, None), (135.89, None, None), (131.56, None, None), (128.53, None, None), (127.09, None, None), (124.72, None, None), (91.78, None, None), (79.65, None, None), (31.36, None, None), (28.63, None, None), (28.62, None, None), (26.66, None, None), (22.57, None, None), (19.4, None, None)... | 16 | 16 | 16 |
10.1039_c8cc01577e | CCCCC#Cc1ccc(C(F)(F)F)cc1 | 4 | 4 | [0.15050707 0.65234375 0.32863012 0.70546876] | [0.14857395 0.73789068 0.78097977 0.78828129] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.45 (m, 4H), 2.43 (t, J = 7.0 Hz, 2H), 1.62-1.55(m, 2H), 1.52-1.44 (m, 2H), 0.94 (t, J = 7.2 Hz, 3H) | null | [('m', [], '4H', 7.54, 7.45), ('t', ['7.0Hz'], '2H', 2.43, 2.43), ('m', [], '2H', 1.62, 1.55), ('m', [], '2H', 1.52, 1.44), ('t', ['7.2Hz'], '3H', 0.94, 0.94)] | 13 | 6 | 13 |
10.1039_c8cc01577e | CCCCCCC#Cc1ccc2ccccc2c1 | 4 | 4 | [0.15050707 0.79531251 0.36756862 0.83906254] | [0.14857395 0.85000001 0.36563551 0.86250004] | 1H NMR | 400 MHz | CDCl3 | 7.91 (s, 1H), 7.78 (ddd, J = 13.1, 9.5, 6.5 Hz, 3H), 7.51-7.38 (m, 3H), 2.46 (t, J = 7.1 Hz, 2H), 1.65 (dt, J = 14.8, 7.1 Hz, 2H), 1.49 (dq, J = 10.0, 7.1 Hz, 2H), 1.40-1.28 (m, 4H), 0.93 (dd, J = 9.4, 4.5 Hz, 3H) | null | [('s', [], '1H', 7.91, 7.91), ('ddd', ['13.1Hz', '9.5Hz', '6.5Hz'], '3H', 7.78, 7.78), ('m', [], '3H', 7.51, 7.38), ('t', ['7.1Hz'], '2H', 2.46, 2.46), ('dt', ['14.8Hz', '7.1Hz'], '2H', 1.65, 1.65), ('dq', ['10.0Hz', '7.1Hz'], '2H', 1.49, 1.49), ('m', [], '4H', 1.4, 1.28), ('dd', ['9.4Hz', '4.5Hz'], '3H', 0.93, 0.93)] | 20 | 13 | 20 |
10.1039_c8cc01577e | CCCCCCC#Cc1ccc2ccccc2c1 | 4 | 4 | [0.15050707 0.79531251 0.36756862 0.83906254] | [0.14857395 0.85000001 0.36563551 0.86250004] | 13C NMR | 101 MHz | CDCl3 | 133.04, 132.42, 130.98, 128.74, 127.77, 127.68, 127.56, 126.33, 126.20, 121.41, 90.92, 80.87, 31.40, 28.77, 28.66, 22.59, 19.53, 14.10 | null | [(133.04, None, None), (132.42, None, None), (130.98, None, None), (128.74, None, None), (127.77, None, None), (127.68, None, None), (127.56, None, None), (126.33, None, None), (126.2, None, None), (121.41, None, None), (90.92, None, None), (80.87, None, None), (31.4, None, None), (28.77, None, None), (28.66, None, Non... | 18 | 18 | 18 |
10.1039_c8cc01577e | CCCCCC#Cc1cccnc1 | 5 | 5 | [0.14995474 0.14433595 0.31592676 0.19316407] | [0.1488501 0.20117189 0.3479613 0.21445313] | 1H NMR | 400 MHz | CDCl3 | 8.62 (s, 1H), 8.48 (d, J = 4.9 Hz, 1H), 7.66 (d, J = 7.8 Hz, 1H), 7.16 (dd, J = 7.8, 4.8 Hz, 1H), 2.42 (t, J = 7.1 Hz, 2H), 1.61 (m, 2H), 1.34-1.48 (m, 4H), 0.90 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 8.62, 8.62), ('d', ['4.9Hz'], '1H', 8.48, 8.48), ('d', ['7.8Hz'], '1H', 7.66, 7.66), ('dd', ['7.8Hz', '4.8Hz'], '1H', 7.16, 7.16), ('t', ['7.1Hz'], '2H', 2.42, 2.42), ('m', [], '2H', 1.61, 1.61), ('m', [], '4H', 1.48, 1.34), ('t', ['7.2Hz'], '3H', 0.9, 0.9)] | 15 | 9 | 15 |
10.1039_c8cc01577e | CCCCCC#Cc1ccc(Cl)cc1 | 5 | 5 | [0.15050707 0.29257815 0.34050499 0.34140627] | [0.1495405 0.34902345 0.41258267 0.36191408] | 1H NMR | 400 MHz | CDCl3 | 7.30 (d, J = 8.4 Hz, 2H), 7.23 (d, J = 8.4 Hz, 2H), 2.38 (t, J = 6.8 Hz, 2H), 1.57-1.64 (m, 2H), 1.31-1.44 (m, 4H), 0.90 (t, J = 6.8 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.3, 7.3), ('d', ['8.4Hz'], '2H', 7.23, 7.23), ('t', ['6.8Hz'], '2H', 2.38, 2.38), ('m', [], '2H', 1.64, 1.57), ('m', [], '4H', 1.44, 1.31), ('t', ['6.8Hz'], '3H', 0.9, 0.9)] | 15 | 7 | 15 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)C(C)CN(C)c1ccccc1 | 6 | 6 | [0.14995474 0.70156251 0.32918243 0.74687503] | [0.14857395 0.77500006 0.84946742 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.05 (m, 7H), 6.83-6.59 (m, 3H), 6.27 (br, 1H), 3.45-3.27 (m, 2H), 2.94 (s, 3H), 2.78 (dd, J = 14.1, 7.0 Hz, 1H), 1.84 (s, 3H), 1.11 (d, J = 6.9 Hz, 3H) | null | [('m', [], '7H', 7.36, 7.05), ('m', [], '3H', 6.83, 6.59), ('br', [], '1H', 6.27, 6.27), ('m', [], '2H', 3.45, 3.27), ('s', [], '3H', 2.94, 2.94), ('dd', ['14.1Hz', '7.0Hz'], '1H', 2.78, 2.78), ('s', [], '3H', 1.84, 1.84), ('d', ['6.9Hz'], '3H', 1.11, 1.11)] | 23 | 12 | 23 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)C(C)CN(C)c1ccccc1 | 6 | 6 | [0.14995474 0.70156251 0.32918243 0.74687503] | [0.14857395 0.77500006 0.84946742 0.82500003] | 13C NMR | 101 MHz | CDCl3 | 149.26, 140.95, 138.45, 129.26, 128.98, 128.13, 126.09, 125.96, 115.82, 111.98, 57.85, 41.96, 39.50, 17.17, 14.92 | null | [(149.26, None, None), (140.95, None, None), (138.45, None, None), (129.26, None, None), (128.98, None, None), (128.13, None, None), (126.09, None, None), (125.96, None, None), (115.82, None, None), (111.98, None, None), (57.85, None, None), (41.96, None, None), (39.5, None, None), (17.17, None, None), (14.92, None, No... | 19 | 15 | 15 |
10.1039_c8cc01577e | O(c1ccc(CCC(C)/C(C)=C/c2ccccc2)cc1)C | 7 | 7 | [0.1502309 0.08764649 0.36453088 0.13769532] | [0.14857395 0.16308594 0.85057205 0.23183595] | 1H NMR | 400 MHz | CDCl3 | 7.24 (t, J = 7.5 Hz, 2H), 7.18 (d, J = 7.1 Hz, 2H), 7.11 (dd, J = 14.4, 7.2 Hz, 1H), 7.02 (d, J = 8.6 Hz, 2H), 6.74 (d, J = 8.6 Hz, 2H), 6.22 (br, 1H), 3.70 (s, 3H), 2.50-2.39 (m, 2H), 2.23 (dd, J = 14.7, 6.7 Hz, 1H), 1.72 (d, J = 1.1 Hz, 3H), 1.69-1.52 (m, 2H), 1.03 (d, J = 6.9 Hz, 3H) | null | [('t', ['7.5Hz'], '2H', 7.24, 7.24), ('d', ['7.1Hz'], '2H', 7.18, 7.18), ('dd', ['14.4Hz', '7.2Hz'], '1H', 7.11, 7.11), ('d', ['8.6Hz'], '2H', 7.02, 7.02), ('d', ['8.6Hz'], '2H', 6.74, 6.74), ('br', [], '1H', 6.22, 6.22), ('s', [], '3H', 3.7, 3.7), ('m', [], '2H', 2.5, 2.39), ('dd', ['14.7Hz', '6.7Hz'], '1H', 2.23, 2.2... | 24 | 12 | 24 |
10.1039_c8cc01577e | O(c1ccc(CCC(C)/C(C)=C/c2ccccc2)cc1)C | 7 | 7 | [0.1502309 0.08764649 0.36453088 0.13769532] | [0.14857395 0.16308594 0.85057205 0.23183595] | 13C NMR | 101 MHz | CDCl3 | 157.75, 142.81, 138.72, 134.93, 129.40, 129.07, 128.14, 125.96, 125.03, 113.82, 55.37, 43.31, 37.15, 33.18, 19.92, 14.06 | null | [(157.75, None, None), (142.81, None, None), (138.72, None, None), (134.93, None, None), (129.4, None, None), (129.07, None, None), (128.14, None, None), (125.96, None, None), (125.03, None, None), (113.82, None, None), (55.37, None, None), (43.31, None, None), (37.15, None, None), (33.18, None, None), (19.92, None, No... | 20 | 16 | 16 |
10.1039_c8cc01577e | CCC(C)/C(C)=C/c1ccccc1 | 7 | 7 | [0.15050707 0.29531251 0.28002599 0.33750002] | [0.14802163 0.36699222 0.84836274 0.43437503] | 1H NMR | 400 MHz | CDCl3 | 7.31 (t, J = 7.5 Hz, 2H), 7.27-7.21 (m, 2H), 7.17 (t, J = 7.2 Hz, 1H), 6.27 (br, 1H), 2.17 (dd, J = 14.2, 7.0 Hz, 1H), 1.76 (d, J = 1.2 Hz, 2H), 1.52-1.34 (m, 3H), 1.08 (d, J = 6.9 Hz, 3H), 0.87 (t, J = 7.4 Hz, 3H) | null | [('t', ['7.5Hz'], '2H', 7.31, 7.31), ('m', [], '2H', 7.27, 7.21), ('t', ['7.2Hz'], '1H', 7.17, 7.17), ('br', [], '1H', 6.27, 6.27), ('dd', ['14.2Hz', '7.0Hz'], '1H', 2.17, 2.17), ('d', ['1.2Hz'], '2H', 1.76, 1.76), ('m', [], '3H', 1.52, 1.34), ('d', ['6.9Hz'], '3H', 1.08, 1.08), ('t', ['7.4Hz'], '3H', 0.87, 0.87)] | 18 | 9 | 18 |
10.1039_c8cc01577e | CCC(C)/C(C)=C/c1ccccc1 | 7 | 7 | [0.15050707 0.29531251 0.28002599 0.33750002] | [0.14802163 0.36699222 0.84836274 0.43437503] | 13C NMR | 101 MHz | CDCl3 | 143.21, 138.91, 129.08, 128.10, 125.85, 124.56, 45.52, 27.98, 19.53, 14.19, 12.32 | null | [(143.21, None, None), (138.91, None, None), (129.08, None, None), (128.1, None, None), (125.85, None, None), (124.56, None, None), (45.52, None, None), (27.98, None, None), (19.53, None, None), (14.19, None, None), (12.32, None, None)] | 13 | 11 | 11 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)C1CCCCC1 | 7 | 7 | [0.14967859 0.49687503 0.26842729 0.54531251] | [0.14802163 0.57109378 0.84781045 0.62109375] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.26 (m, 2H), 7.26-7.20 (m, 2H), 7.19-7.13 (m, 1H), 6.26 (br, 1H), 2.05-1.94 (m, 1H), 1.87-1.75 (m, 7H), 1.74-1.67 (m, 1H), 1.37-1.11 (m, 5H) | null | [('m', [], '2H', 7.32, 7.26), ('m', [], '2H', 7.26, 7.2), ('m', [], '1H', 7.19, 7.13), ('br', [], '1H', 6.26, 6.26), ('m', [], '1H', 2.05, 1.94), ('m', [], '7H', 1.87, 1.75), ('m', [], '1H', 1.74, 1.67), ('m', [], '5H', 1.37, 1.11)] | 20 | 9 | 20 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)C1CCCCC1 | 7 | 7 | [0.14967859 0.49687503 0.26842729 0.54531251] | [0.14802163 0.57109378 0.84781045 0.62109375] | 13C NMR | 101 MHz | CDCl3 | 144.43, 139.04, 129.07, 128.07, 125.79, 123.13, 48.39, 32.04, 26.89, 26.52, 16.29 | null | [(144.43, None, None), (139.04, None, None), (129.07, None, None), (128.07, None, None), (125.79, None, None), (123.13, None, None), (48.39, None, None), (32.04, None, None), (26.89, None, None), (26.52, None, None), (16.29, None, None)] | 15 | 11 | 11 |
10.1039_c8cc01577e | CC/C(=C\c1ccccc1)C1CCCCC1 | 7 | 7 | [0.14967859 0.6824219 0.26732263 0.73007818] | [0.14857395 0.75625001 0.84725811 0.82421882] | 1H NMR | 400 MHz | CDCl3 | 7.30 (t, J = 7.6 Hz, 2H), 7.24-7.12 (m, 3H), 6.22 (s, 1H), 2.25 (q, J = 7.5 Hz, 2H), 1.99 (dd, J = 15.4, 6.7 Hz, 1H), 1.82 (dd, J = 9.8, 2.5 Hz, 4H), 1.71 (d, J = 11.5 Hz, 1H), 1.35-1.10 (m, 5H), 1.06 (t, J = 7.5 Hz, 3H) | null | [('t', ['7.6Hz'], '2H', 7.3, 7.3), ('m', [], '3H', 7.24, 7.12), ('s', [], '1H', 6.22, 6.22), ('q', ['7.5Hz'], '2H', 2.25, 2.25), ('dd', ['15.4Hz', '6.7Hz'], '1H', 1.99, 1.99), ('dd', ['9.8Hz', '2.5Hz'], '4H', 1.82, 1.82), ('d', ['11.5Hz'], '1H', 1.71, 1.71), ('m', [], '5H', 1.35, 1.1), ('t', ['7.5Hz'], '3H', 1.06, 1.06... | 22 | 10 | 22 |
10.1039_c8cc01577e | CC/C(=C\c1ccccc1)C1CCCCC1 | 7 | 7 | [0.14967859 0.6824219 0.26732263 0.73007818] | [0.14857395 0.75625001 0.84725811 0.82421882] | 13C NMR | 101 MHz | CDCl3 | 150.64, 139.10, 128.71, 128.17, 125.84, 122.75, 44.83, 33.14, 27.18, 26.60, 23.75, 13.86 | null | [(150.64, None, None), (139.1, None, None), (128.71, None, None), (128.17, None, None), (125.84, None, None), (122.75, None, None), (44.83, None, None), (33.14, None, None), (27.18, None, None), (26.6, None, None), (23.75, None, None), (13.86, None, None)] | 16 | 12 | 12 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)C(C)CCOCc1cccc(F)c1 | 8 | 8 | [0.15078323 0.09257813 0.36563551 0.13320313] | [0.15464947 0.14531251 0.68487621 0.15859376] | 1H NMR | 400 MHz | CDCl3 | 7.30 (dt, J = 9.5, 4.8 Hz, 3H), 7.25-7.15 (m, 3H), 7.09 (dd, J = 11.7, 9.0 Hz, 2H), 6.96 (td, J = 8.4, 2.3 Hz, 1H), 6.31 (s, 1H), 4.49 (s, 2H), 3.49 (t, J = 6.7 Hz, 2H), 2.51 (dd, J = 15.1, 6.7 Hz, 1H), 1.84-1.65 (m, 5H), 1.12 (d, J = 6.9 Hz, 3H) | null | [('dt', ['9.5Hz', '4.8Hz'], '3H', 7.3, 7.3), ('m', [], '3H', 7.25, 7.15), ('dd', ['11.7Hz', '9.0Hz'], '2H', 7.09, 7.09), ('td', ['8.4Hz', '2.3Hz'], '1H', 6.96, 6.96), ('s', [], '1H', 6.31, 6.31), ('s', [], '2H', 4.49, 4.49), ('t', ['6.7Hz'], '2H', 3.49, 3.49), ('dd', ['15.1Hz', '6.7Hz'], '1H', 2.51, 2.51), ('m', [], '5... | 23 | 14 | 23 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)C(C)CCOCc1cccc(F)c1 | 8 | 8 | [0.15078323 0.09257813 0.36563551 0.13320313] | [0.15464947 0.14531251 0.68487621 0.15859376] | 19F NMR | 376 MHz | CDCl3 | -113.40 | null | [(-113.4, None, None)] | 1 | 1 | 1 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)C(C)CCOCc1cccc(F)c1 | 8 | 8 | [0.15078323 0.09257813 0.36563551 0.13320313] | [0.15464947 0.14531251 0.68487621 0.15859376] | 13C NMR | 101 MHz | CDCl3 | 163.08 (d, J = 245.7 Hz), 142.41, 141.47 (d, J = 7.0 Hz), 138.58, 129.97 (d, J = 8.2 Hz), 129.04, 128.14, 126.02, 124.97, 123.05 (d, J = 2.8 Hz), 114.44 (d, J = 21.3 Hz), 72.41, 69.16, 40.52, 34.89, 19.86 , 14.05 | null | [(163.08, 'd', 245.7), (142.41, None, None), (141.47, 'd', 7.0), (138.58, None, None), (129.97, 'd', 8.2), (129.04, None, None), (128.14, None, None), (126.02, None, None), (124.97, None, None), (123.05, 'd', 2.8), (114.44, 'd', 21.3), (72.41, None, None), (69.16, None, None), (40.52, None, None), (34.89, None, None), ... | 20 | 18 | 17 |
10.1039_c8cc01577e | c1(/C=C(\c2ccccc2)C(C)CN(C)c2ccccc2)ccccc1 | 8 | 8 | [0.15078323 0.3308594 0.31206053 0.37656252] | [0.14802163 0.40468751 0.84836274 0.47343753] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.24 (m, 3H), 7.23-7.10 (m, 4H), 7.09-7.01 (m, 3H), 6.88 (dd, J = 7.6, 1.6 Hz, 2H), 6.66 (t, J = 7.2 Hz, 1H), 6.58 (d, J = 8.4 Hz, 2H), 6.47 (br, 1H), 3.57 (dd, J = 14.2, 4.7 Hz, 1H), 3.09 (ddd, J = 13.0, 10.3, 5.3 Hz, 2H), 2.95 (s, 3H), 1.19 (d, J = 6.7 Hz, 3H) | null | [('m', [], '3H', 7.36, 7.24), ('m', [], '4H', 7.23, 7.1), ('m', [], '3H', 7.09, 7.01), ('dd', ['7.6Hz', '1.6Hz'], '2H', 6.88, 6.88), ('t', ['7.2Hz'], '1H', 6.66, 6.66), ('d', ['8.4Hz'], '2H', 6.58, 6.58), ('br', [], '1H', 6.47, 6.47), ('dd', ['14.2Hz', '4.7Hz'], '1H', 3.57, 3.57), ('ddd', ['13.0Hz', '10.3Hz', '5.3Hz'],... | 25 | 14 | 25 |
10.1039_c8cc01577e | c1(/C=C(\c2ccccc2)C(C)CN(C)c2ccccc2)ccccc1 | 8 | 8 | [0.15078323 0.3308594 0.31206053 0.37656252] | [0.14802163 0.40468751 0.84836274 0.47343753] | 13C NMR | 101 MHz | CDCl3 | 149.26, 146.09, 140.87, 137.33, 129.22, 129.18, 129.13, 128.69, 127.97, 127.16, 126.66, 126.41, 115.94, 112.06, 58.53, 41.73, 39.84, 18.05 | null | [(149.26, None, None), (146.09, None, None), (140.87, None, None), (137.33, None, None), (129.22, None, None), (129.18, None, None), (129.13, None, None), (128.69, None, None), (127.97, None, None), (127.16, None, None), (126.66, None, None), (126.41, None, None), (115.94, None, None), (112.06, None, None), (58.53, Non... | 24 | 18 | 18 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(/C(C)=C/c3ccccc3)C2)cc1 | 8 | 8 | [0.1516117 0.53828129 0.26566569 0.59609376] | [0.14802163 0.62656256 0.84946742 0.69531257] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 8.2 Hz, 2H), 7.31 (dd, J = 17.2, 7.9 Hz, 4H), 7.22-7.12 (m, 3H), 6.19 (br, 1H), 3.54 (dd, J = 9.8, 7.8 Hz, 1H), 3.47 (ddd, J = 9.8, 8.4, 3.0 Hz, 1H), 3.27 (td, J = 9.5, 6.8 Hz, 1H), 3.13 (t, J = 9.4 Hz, 1H), 2.84-2.72 (m, 1H), 2.42 (s, 3H), 2.04-1.96 (m, 1H), 1.82-1.70 (m, 4H) | null | [('d', ['8.2Hz'], '2H', 7.75, 7.75), ('dd', ['17.2Hz', '7.9Hz'], '4H', 7.31, 7.31), ('m', [], '3H', 7.22, 7.12), ('br', [], '1H', 6.19, 6.19), ('dd', ['9.8Hz', '7.8Hz'], '1H', 3.54, 3.54), ('ddd', ['9.8Hz', '8.4Hz', '3.0Hz'], '1H', 3.47, 3.47), ('td', ['9.5Hz', '6.8Hz'], '1H', 3.27, 3.27), ('t', ['9.4Hz'], '1H', 3.13, ... | 23 | 12 | 23 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(/C(C)=C/c3ccccc3)C2)cc1 | 8 | 8 | [0.1516117 0.53828129 0.26566569 0.59609376] | [0.14802163 0.62656256 0.84946742 0.69531257] | 13C NMR | 101 MHz | CDCl3 | 143.54, 137.60, 136.60, 133.94, 129.79, 128.92, 128.15, 127.61, 126.45, 125.78, 51.51, 47.85, 47.46, 30.03, 21.61, 16.06 | null | [(143.54, None, None), (137.6, None, None), (136.6, None, None), (133.94, None, None), (129.79, None, None), (128.92, None, None), (128.15, None, None), (127.61, None, None), (126.45, None, None), (125.78, None, None), (51.51, None, None), (47.85, None, None), (47.46, None, None), (30.03, None, None), (21.61, None, Non... | 20 | 16 | 16 |
10.1039_c8cc01577e | CCCCCCC(=Cc1ccc(C#N)cc1)C(C)CN(C)c1ccccc1 | 8 | 8 | [0.15078323 0.75468753 0.3650832 0.80468757] | [0.14967859 0.81250007 0.69426563 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 7.68-7.49 (m, 2H), 7.34-7.13 (m, 4H), 6.69 (dd, J = 7.6, 4.6 Hz, 3H), 6.29 (br, 1H), 3.49 (dd, J = 14.6, 6.5 Hz, 1H), 3.30 (dd, J = 14.6, 7.8 Hz, 1H), 2.97 (s, 3H), 2.81-2.70 (m, 1H), 2.28-2.12 (m, 2H), 1.44-1.39 (m, 2H), 1.29-1.20 (m, 6H), 1.17 (t, J = 7.3 Hz, 3H), 0.86 (t, J = 6.9 Hz, 3H) | null | [('m', [], '2H', 7.68, 7.49), ('m', [], '4H', 7.34, 7.13), ('dd', ['7.6Hz', '4.6Hz'], '3H', 6.69, 6.69), ('br', [], '1H', 6.29, 6.29), ('dd', ['14.6Hz', '6.5Hz'], '1H', 3.49, 3.49), ('dd', ['14.6Hz', '7.8Hz'], '1H', 3.3, 3.3), ('s', [], '3H', 2.97, 2.97), ('m', [], '1H', 2.81, 2.7), ('m', [], '2H', 2.28, 2.12), ('m', [... | 32 | 16 | 32 |
10.1039_c8cc01577e | CCCCCCC(=Cc1ccc(C#N)cc1)C(C)CN(C)c1ccccc1 | 8 | 8 | [0.15078323 0.75468753 0.3650832 0.80468757] | [0.14967859 0.81250007 0.69426563 0.82500003] | 13C NMR | 101 MHz | CDCl3 | 150.65, 149.18, 143.42, 132.09, 129.31, 129.24, 123.75, 119.30, 116.08, 111.98, 109.57, 59.29, 39.81, 39.14, 31.59, 31.52, 29.62, 28.91, 22.67, 18.51, 14.18 | null | [(150.65, None, None), (149.18, None, None), (143.42, None, None), (132.09, None, None), (129.31, None, None), (129.24, None, None), (123.75, None, None), (119.3, None, None), (116.08, None, None), (111.98, None, None), (109.57, None, None), (59.29, None, None), (39.81, None, None), (39.14, None, None), (31.59, None, N... | 25 | 21 | 21 |
10.1039_c8cc01577e | C(c1ccc(/C=C(\CCCC)C2CCN(S(c3ccc(C)cc3)(=O)=O)CC2)cc1)(F)(F)F | 9 | 9 | [0.15105939 0.16347658 0.30267108 0.23027345] | [0.14802163 0.25585939 0.84836274 0.34257815] | 1H NMR | 400 MHz | CDCl3 | 7.68 (d, J = 8.2 Hz, 2H), 7.55 (d, J = 8.2 Hz, 2H), 7.35 (d, J = 8.0 Hz, 2H), 7.26 (d, J = 6.9 Hz, 2H), 6.23 (s, 1H), 3.92 (d, J = 11.5 Hz, 2H), 2.44 (s, 3H), 2.33-2.22 (m, 2H), 2.21-2.11 (m, 2H), 1.97-1.87 (m, 1H), 1.84 (d, J = 12.9 Hz, 2H), 1.70 (td, J = 12.5, 3.7 Hz, 2H), 1.40-1.29 (m, 2H), 1.28-1.18 (m, 2H), 0.83 (... | null | [('d', ['8.2Hz'], '2H', 7.68, 7.68), ('d', ['8.2Hz'], '2H', 7.55, 7.55), ('d', ['8.0Hz'], '2H', 7.35, 7.35), ('d', ['6.9Hz'], '2H', 7.26, 7.26), ('s', [], '1H', 6.23, 6.23), ('d', ['11.5Hz'], '2H', 3.92, 3.92), ('s', [], '3H', 2.44, 2.44), ('m', [], '2H', 2.33, 2.22), ('m', [], '2H', 2.21, 2.11), ('m', [], '1H', 1.97, ... | 30 | 13 | 30 |
10.1039_c8cc01577e | C(c1ccc(/C=C(\CCCC)C2CCN(S(c3ccc(C)cc3)(=O)=O)CC2)cc1)(F)(F)F | 9 | 9 | [0.15105939 0.16347658 0.30267108 0.23027345] | [0.14802163 0.25585939 0.84836274 0.34257815] | 19F NMR | 376 MHz | CDCl3 | -62.11 | null | [(-62.11, None, None)] | 3 | 1 | 1 |
10.1039_c8cc01577e | C(c1ccc(/C=C(\CCCC)C2CCN(S(c3ccc(C)cc3)(=O)=O)CC2)cc1)(F)(F)F | 9 | 9 | [0.15105939 0.16347658 0.30267108 0.23027345] | [0.14802163 0.25585939 0.84836274 0.34257815] | 13C NMR | 101 MHz | CDCl3 | 148.52, 143.63, 142.01, 133.24, 129.76, 128.92, 128.27 (q, J = 32.4 Hz), 127.91, 125.15 (q, J = 3.8 Hz), 124.42 (q, J = 271.7 Hz), 123.34, 47.02, 42.23, 31.24, 31.11, 30.50, 23.00, 21.68, 13.97 | null | [(148.52, None, None), (143.63, None, None), (142.01, None, None), (133.24, None, None), (129.76, None, None), (128.92, None, None), (128.27, 'q', 32.4), (127.91, None, None), (125.15, 'q', 3.8), (124.42, 'q', 271.7), (123.34, None, None), (47.02, None, None), (42.23, None, None), (31.24, None, None), (31.11, None, Non... | 25 | 19 | 19 |
10.1039_c8cc01577e | CCCCCCC(C(CN(c1ccccc1)C)C)=Cc1cc(C(=O)OCC)ccc1 | 9 | 9 | [0.14967859 0.44531254 0.32476386 0.50312504] | [0.14912627 0.51562504 0.71635841 0.52890627] | 1H NMR | 400 MHz | CDCl3 | 7.88 (dd, J = 6.0, 4.0 Hz, 2H), 7.53-7.33 (m, 2H), 7.24 (dd, J = 8.8, 7.2 Hz, 2H), 6.74-6.64 (m, 3H), 6.33 (br, 1H), 4.38 (q, J = 7.1 Hz, 2H), 3.50 (dd, J = 14.6, 6.2 Hz, 1H), 3.30 (dd, J = 14.6, 8.1 Hz, 1H), 2.98 (s, 3H), 2.78-2.69 (m, 1H), 2.34-2.12 (m, 2H), 1.48-1.35 (m, 5H), 1.33-1.13 (m, 6H), 1.16 (d, J = 6.9 Hz, ... | null | [('dd', ['6.0Hz', '4.0Hz'], '2H', 7.88, 7.88), ('m', [], '2H', 7.53, 7.33), ('dd', ['8.8Hz', '7.2Hz'], '2H', 7.24, 7.24), ('m', [], '3H', 6.74, 6.64), ('br', [], '1H', 6.33, 6.33), ('q', ['7.1Hz'], '2H', 4.38, 4.38), ('dd', ['14.6Hz', '6.2Hz'], '1H', 3.5, 3.5), ('dd', ['14.6Hz', '8.1Hz'], '1H', 3.3, 3.3), ('s', [], '3H... | 37 | 20 | 37 |
10.1039_c8cc01577e | CCCCCCC(C(CN(c1ccccc1)C)C)=Cc1cc(C(=O)OCC)ccc1 | 9 | 9 | [0.14967859 0.44531254 0.32476386 0.50312504] | [0.14912627 0.51562504 0.71635841 0.52890627] | 13C NMR | 101 MHz | CDCl3 | 166.83, 149.22, 148.28, 138.72, 133.02, 130.47, 129.66, 129.26, 128.25, 127.30, 124.09, 115.89, 111.91, 61.05, 59.41, 39.84, 38.86, 31.66, 31.44, 29.63, 29.03, 22.69, 18.62, 14.46, 14.19 | null | [(166.83, None, None), (149.22, None, None), (148.28, None, None), (138.72, None, None), (133.02, None, None), (130.47, None, None), (129.66, None, None), (129.26, None, None), (128.25, None, None), (127.3, None, None), (124.09, None, None), (115.89, None, None), (111.91, None, None), (61.05, None, None), (59.41, None,... | 27 | 25 | 25 |
10.1039_c8cc01577e | CCCCCCC(C(CN(c1ccccc1)C)C)=Cc1cc(C(C)=O)ccc1 | 9 | 9 | [0.14967859 0.70312507 0.32117378 0.76328131] | [0.14967859 0.77578126 0.77159035 0.78828129] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.69 (m, 2H), 7.40 (dd, J = 13.2, 6.1 Hz, 2H), 7.33-7.13 (m, 2H), 6.73-6.65 (m, 3H), 6.34 (br, 1H), 3.51 (dd, J = 14.6, 6.3 Hz, 1H), 3.30 (dd, J = 14.6, 8.1 Hz, 1H), 2.99 (s, 3H), 2.75 (dd, J = 14.2, 7.3 Hz, 1H), 2.60 (s, 3H), 2.37-2.07 (m, 2H), 1.52-1.37 (m, 2H), 1.37-1.20 (m, 6H), 1.17 (d, J = 6.9 Hz, 3H), 0.85 ... | null | [('m', [], '2H', 7.87, 7.69), ('dd', ['13.2Hz', '6.1Hz'], '2H', 7.4, 7.4), ('m', [], '2H', 7.33, 7.13), ('m', [], '3H', 6.73, 6.65), ('br', [], '1H', 6.34, 6.34), ('dd', ['14.6Hz', '6.3Hz'], '1H', 3.51, 3.51), ('dd', ['14.6Hz', '8.1Hz'], '1H', 3.3, 3.3), ('s', [], '3H', 2.99, 2.99), ('dd', ['14.2Hz', '7.3Hz'], '1H', 2.... | 35 | 19 | 35 |
10.1039_c8cc01577e | CCCCCCC(C(CN(c1ccccc1)C)C)=Cc1cc(C(C)=O)ccc1 | 9 | 9 | [0.14967859 0.70312507 0.32117378 0.76328131] | [0.14967859 0.77578126 0.77159035 0.78828129] | 13C NMR | 101 MHz | CDCl3 | 198.37, 149.25, 148.43, 139.01, 137.16, 133.28, 129.28, 128.58, 128.50, 126.11, 124.11, 115.93, 111.94, 59.37, 39.81, 38.85, 31.68, 31.45, 29.67, 29.07, 26.80, 22.68, 18.62, 14.19 | null | [(198.37, None, None), (149.25, None, None), (148.43, None, None), (139.01, None, None), (137.16, None, None), (133.28, None, None), (129.28, None, None), (128.58, None, None), (128.5, None, None), (126.11, None, None), (124.11, None, None), (115.93, None, None), (111.94, None, None), (59.37, None, None), (39.81, None,... | 26 | 24 | 24 |
10.1039_c8cc01577e | O=C(c1ccccc1)N1CCC(C(=Cc2ccccc2)C)CC1 | 10 | 10 | [0.15133554 0.14277344 0.29272935 0.17539063] | [0.14802163 0.20039063 0.85167668 0.28750001] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.37 (m, 5H), 7.32 (t, J = 7.5 Hz, 2H), 7.26-7.17 (m, 3H), 6.31 (br, 1H), 4.95-4.67 (m, 1H), 3.95-3.76 (m, 1H), 3.19-2.95 (m, 1H), 2.89-2.60 (m, 1H), 2.40-2.20 (m, 1H), 1.96-1.41 (m, 7H) | null | [('m', [], '5H', 7.44, 7.37), ('t', ['7.5Hz'], '2H', 7.32, 7.32), ('m', [], '3H', 7.26, 7.17), ('br', [], '1H', 6.31, 6.31), ('m', [], '1H', 4.95, 4.67), ('m', [], '1H', 3.95, 3.76), ('m', [], '1H', 3.19, 2.95), ('m', [], '1H', 2.89, 2.6), ('m', [], '1H', 2.4, 2.2), ('m', [], '7H', 1.96, 1.41)] | 23 | 11 | 23 |
10.1039_c8cc01577e | O=C(c1ccccc1)N1CCC(C(=Cc2ccccc2)C)CC1 | 10 | 10 | [0.15133554 0.14277344 0.29272935 0.17539063] | [0.14802163 0.20039063 0.85167668 0.28750001] | 13C NMR | 101 MHz | CDCl3 | 170.42, 141.42, 138.24, 136.38, 129.59, 128.99, 128.53, 128.13, 126.96, 126.19, 124.44, 48.35, 46.31, 42.80, 31.44, 30.70, 16.18 | null | [(170.42, None, None), (141.42, None, None), (138.24, None, None), (136.38, None, None), (129.59, None, None), (128.99, None, None), (128.53, None, None), (128.13, None, None), (126.96, None, None), (126.19, None, None), (124.44, None, None), (48.35, None, None), (46.31, None, None), (42.8, None, None), (31.44, None, N... | 21 | 15 | 17 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)C1CN(C(=O)OCc2ccccc2)C1 | 10 | 10 | [0.1502309 0.31132815 0.30377574 0.35976564] | [0.14857395 0.38535158 0.84836274 0.43515627] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.30 (m, 7H), 7.28-7.16 (m, 3H), 6.33 (br, 1H), 5.12 (s, 2H), 4.19 (t, J = 8.7 Hz, 2H), 4.02 (dd, J = 8.8, 6.4 Hz, 2H), 3.42 (dq, J = 14.3, 7.1 Hz, 1H), 1.90 (d, J = 1.2 Hz, 3H) | null | [('m', [], '7H', 7.41, 7.3), ('m', [], '3H', 7.28, 7.16), ('br', [], '1H', 6.33, 6.33), ('s', [], '2H', 5.12, 5.12), ('t', ['8.7Hz'], '2H', 4.19, 4.19), ('dd', ['8.8Hz', '6.4Hz'], '2H', 4.02, 4.02), ('dq', ['14.3Hz', '7.1Hz'], '1H', 3.42, 3.42), ('d', ['1.2Hz'], '3H', 1.9, 1.9)] | 21 | 11 | 21 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)C1CN(C(=O)OCc2ccccc2)C1 | 10 | 10 | [0.1502309 0.31132815 0.30377574 0.35976564] | [0.14857395 0.38535158 0.84836274 0.43515627] | 13C NMR | 101 MHz | CDCl3 | 156.57, 137.56, 136.83, 136.61, 128.96, 128.60, 128.28, 128.15, 128.10, 126.61, 126.17, 66.76, 53.19, 37.68, 14.81 | null | [(156.57, None, None), (137.56, None, None), (136.83, None, None), (136.61, None, None), (128.96, None, None), (128.6, None, None), (128.28, None, None), (128.15, None, None), (128.1, None, None), (126.61, None, None), (126.17, None, None), (66.76, None, None), (53.19, None, None), (37.68, None, None), (14.81, None, No... | 20 | 15 | 15 |
10.1039_c8cc01577e | CCCC(CCC)/C(C)=C/c1ccccc1 | 10 | 10 | [0.14967859 0.49687503 0.28057831 0.54531251] | [0.14802163 0.57109378 0.84836274 0.62109375] | 1H NMR | 400 MHz | CDCl3 | 7.30 (t, J = 7.6 Hz, 1H), 7.27-7.22 (m, 2H), 7.17 (t, J = 7.2 Hz, 1H), 6.26 (br, 1H), 2.14 (dt, J = 14.3, 4.8 Hz, 1H), 1.71 (d, J = 0.8 Hz, 3H), 1.49-1.23 (m, 9H), 0.90 (t, J = 7.1 Hz, 6H) | null | [('t', ['7.6Hz'], '1H', 7.3, 7.3), ('m', [], '2H', 7.27, 7.22), ('t', ['7.2Hz'], '1H', 7.17, 7.17), ('br', [], '1H', 6.26, 6.26), ('dt', ['14.3Hz', '4.8Hz'], '1H', 2.14, 2.14), ('d', ['0.8Hz'], '3H', 1.71, 1.71), ('m', [], '9H', 1.49, 1.23), ('t', ['7.1Hz'], '6H', 0.9, 0.9)] | 24 | 9 | 24 |
10.1039_c8cc01577e | CCCC(CCC)/C(C)=C/c1ccccc1 | 10 | 10 | [0.14967859 0.49687503 0.28057831 0.54531251] | [0.14802163 0.57109378 0.84836274 0.62109375] | 13C NMR | 101 MHz | CDCl3 | 141.38, 138.85, 129.08, 128.10, 126.20, 125.84, 49.40, 36.10, 20.94, 14.40, 13.32 | null | [(141.38, None, None), (138.85, None, None), (129.08, None, None), (128.1, None, None), (126.2, None, None), (125.84, None, None), (49.4, None, None), (36.1, None, None), (20.94, None, None), (14.4, None, None), (13.32, None, None)] | 16 | 11 | 11 |
10.1039_c8cc01577e | c1(/C=C(\C)C(C)Cc2cccc(C(F)(F)F)c2)ccccc1 | 10 | 10 | [0.15050707 0.68515631 0.31592676 0.72734378] | [0.1495405 0.73828132 0.66664965 0.75078128] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.41 (m, 2H), 7.33 (ddd, J = 19.6, 15.1, 7.6 Hz, 4H), 7.19-7.10 (m, 3H), 6.16 (s, 1H), 2.86 (dd, J = 13.4, 7.4 Hz, 1H), 2.70 (dd, J = 13.4, 7.3 Hz, 1H), 2.57 (dd, J = 14.1, 7.0 Hz, 1H), 1.82 (d, J = 0.8 Hz, 3H), 1.12 (d, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 7.46, 7.41), ('ddd', ['19.6Hz', '15.1Hz', '7.6Hz'], '4H', 7.33, 7.33), ('m', [], '3H', 7.19, 7.1), ('s', [], '1H', 6.16, 6.16), ('dd', ['13.4Hz', '7.4Hz'], '1H', 2.86, 2.86), ('dd', ['13.4Hz', '7.3Hz'], '1H', 2.7, 2.7), ('dd', ['14.1Hz', '7.0Hz'], '1H', 2.57, 2.57), ('d', ['0.8Hz'], '3H', 1.82, 1.82), ... | 19 | 12 | 19 |
10.1039_c8cc01577e | c1(/C=C(\C)C(C)Cc2cccc(C(F)(F)F)c2)ccccc1 | 10 | 10 | [0.15050707 0.68515631 0.31592676 0.72734378] | [0.1495405 0.73828132 0.66664965 0.75078128] | 19F NMR | 376 MHz | CDCl3 | -62.45 | null | [(-62.45, None, None)] | 3 | 1 | 1 |
10.1039_c8cc01577e | c1(/C=C(\C)C(C)Cc2cccc(C(F)(F)F)c2)ccccc1 | 10 | 10 | [0.15050707 0.68515631 0.31592676 0.72734378] | [0.1495405 0.73828132 0.66664965 0.75078128] | 13C NMR | 101 MHz | CDCl3 | 142.08, 141.58, 138.41, 132.63, 130.53 (q, J = 31.8 Hz), 128.97, 128.61, 128.12, 126.52 (q, J = 276.6 Hz), 126.10, 125.85 (q, J = 3.8 Hz), 125.54, 122.85 (q, J = 3.9 Hz), 45.41, 41.70, 19.14, 14.88 | null | [(142.08, None, None), (141.58, None, None), (138.41, None, None), (132.63, None, None), (130.53, 'q', 31.8), (128.97, None, None), (128.61, None, None), (128.12, None, None), (126.52, 'q', 276.6), (126.1, None, None), (125.85, 'q', 3.8), (125.54, None, None), (122.85, 'q', 3.9), (45.41, None, None), (41.7, None, None)... | 19 | 17 | 17 |
10.1039_c8cc01577e | COc1ccc(OCCC/C(C)=C/c2ccccc2)cc1 | 11 | 11 | [0.14940243 0.11308594 0.37751038 0.16894533] | [0.14912627 0.18222657 0.63406277 0.1951172 ] | 1H NMR | 400 MHz | CDCl3 | 7.32 (t, J = 7.5 Hz, 2H), 7.25-7.16 (m, 3H), 6.89-6.73 (m, 4H), 6.32 (br, 1H), 3.96 (t, J = 6.4 Hz, 2H), 3.77 (d, J = 3.6 Hz, 3H), 2.43-2.32 (m, 2H), 2.09-1.94 (m, 2H), 1.90 (t, J = 4.8 Hz, 3H) | null | [('t', ['7.5Hz'], '2H', 7.32, 7.32), ('m', [], '3H', 7.25, 7.16), ('m', [], '4H', 6.89, 6.73), ('br', [], '1H', 6.32, 6.32), ('t', ['6.4Hz'], '2H', 3.96, 3.96), ('d', ['3.6Hz'], '3H', 3.77, 3.77), ('m', [], '2H', 2.43, 2.32), ('m', [], '2H', 2.09, 1.94), ('t', ['4.8Hz'], '3H', 1.9, 1.9)] | 22 | 11 | 22 |
10.1039_c8cc01577e | COc1ccc(OCCC/C(C)=C/c2ccccc2)cc1 | 11 | 11 | [0.14940243 0.11308594 0.37751038 0.16894533] | [0.14912627 0.18222657 0.63406277 0.1951172 ] | 13C NMR | 101 MHz | CDCl3 | 153.76, 153.25, 138.45, 138.11, 128.83, 128.05, 125.94, 125.44, 115.51, 114.66, 68.06, 55.76, 36.97, 27.70, 17.80 | null | [(153.76, None, None), (153.25, None, None), (138.45, None, None), (138.11, None, None), (128.83, None, None), (128.05, None, None), (125.94, None, None), (125.44, None, None), (115.51, None, None), (114.66, None, None), (68.06, None, None), (55.76, None, None), (36.97, None, None), (27.7, None, None), (17.8, None, Non... | 19 | 15 | 15 |
10.1039_c8cc01577e | c1ccc(CN(c2ccccc2)C(C(CC)/C(C)=C/c2ccccc2)=O)cc1 | 11 | 11 | [0.14995474 0.55195317 0.30349957 0.60039065] | [0.14857395 0.62617192 0.85057205 0.7136719 ] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.15 (m, 11H), 7.11 (d, J = 7.8 Hz, 2H), 7.00-6.90 (m, 2H), 5.86 (s, 1H), 4.90 (s, 2H), 2.94 (t, J = 7.2 Hz, 1H), 2.03-1.91 (m, 1H), 1.72 (s, 3H), 1.62 (dt, J = 13.6, 7.4 Hz, 1H), 0.87 (td, J = 7.3, 1.3 Hz, 3H) | null | [('m', [], '11H', 7.36, 7.15), ('d', ['7.8Hz'], '2H', 7.11, 7.11), ('m', [], '2H', 7.0, 6.9), ('s', [], '1H', 5.86, 5.86), ('s', [], '2H', 4.9, 4.9), ('t', ['7.2Hz'], '1H', 2.94, 2.94), ('m', [], '1H', 2.03, 1.91), ('s', [], '3H', 1.72, 1.72), ('dt', ['13.6Hz', '7.4Hz'], '1H', 1.62, 1.62), ('td', ['7.3Hz', '1.3Hz'], '3... | 27 | 15 | 27 |
10.1039_c8cc01577e | c1ccc(CN(c2ccccc2)C(C(CC)/C(C)=C/c2ccccc2)=O)cc1 | 11 | 11 | [0.14995474 0.55195317 0.30349957 0.60039065] | [0.14857395 0.62617192 0.85057205 0.7136719 ] | 13C NMR | 101 MHz | CDCl3 | 172.64, 142.32, 138.07, 137.96, 136.87, 129.33, 128.90, 128.44, 128.10, 128.01, 127.69, 127.37, 126.27, 54.75, 53.35, 24.78, 15.50, 12.52 | null | [(172.64, None, None), (142.32, None, None), (138.07, None, None), (137.96, None, None), (136.87, None, None), (129.33, None, None), (128.9, None, None), (128.44, None, None), (128.1, None, None), (128.01, None, None), (127.69, None, None), (127.37, None, None), (126.27, None, None), (54.75, None, None), (53.35, None, ... | 26 | 20 | 18 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(/C(CCCCC)=C/c3cccnc3)CC2)cc1 | 11 | 11 | [0.14967859 0.74375006 0.29052007 0.80000004] | [0.14912627 0.81250007 0.53685458 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 8.43 (s, 2H), 7.68 (d, J = 8.2 Hz, 2H), 7.47 (d, J = 7.9 Hz, 1H), 7.35 (d, J = 8.1 Hz, 2H), 7.25 (dd, J = 7.7, 4.9 Hz, 1H), 6.16 (s, 1H), 3.92 (d, J = 11.5 Hz, 2H), 2.45 (s, 3H), 2.27 (dd, J = 11.7, 10.2 Hz, 2H), 2.22-2.08 (m, 2H), 1.92 (d, J = 12.0 Hz, 1H), 1.84 (d, J = 12.8 Hz, 2H), 1.70 (td, J = 12.5, 3.6 Hz, 2H), 1... | null | [('s', [], '2H', 8.43, 8.43), ('d', ['8.2Hz'], '2H', 7.68, 7.68), ('d', ['7.9Hz'], '1H', 7.47, 7.47), ('d', ['8.1Hz'], '2H', 7.35, 7.35), ('dd', ['7.7Hz', '4.9Hz'], '1H', 7.25, 7.25), ('s', [], '1H', 6.16, 6.16), ('d', ['11.5Hz'], '2H', 3.92, 3.92), ('s', [], '3H', 2.45, 2.45), ('dd', ['11.7Hz', '10.2Hz'], '2H', 2.27, ... | 32 | 16 | 32 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(/C(CCCCC)=C/c3cccnc3)CC2)cc1 | 11 | 11 | [0.14967859 0.74375006 0.29052007 0.80000004] | [0.14912627 0.81250007 0.53685458 0.82500003] | 13C NMR | 101 MHz | CDCl3 | 149.59, 148.98, 147.14, 143.52, 135.77, 133.88, 133.04, 129.64, 127.76, 123.11, 120.65, 46.87, 42.14, 31.95, 31.08, 30.60, 28.59, 22.41, 21.56, 14.00 | null | [(149.59, None, None), (148.98, None, None), (147.14, None, None), (143.52, None, None), (135.77, None, None), (133.88, None, None), (133.04, None, None), (129.64, None, None), (127.76, None, None), (123.11, None, None), (120.65, None, None), (46.87, None, None), (42.14, None, None), (31.95, None, None), (31.08, None, ... | 24 | 20 | 20 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(/C(CCCCCC)=C/c3ccc4ccccc4c3)CC2)cc1 | 12 | 12 | [0.14940243 0.16367188 0.32752546 0.21152344] | [0.14802163 0.23750001 0.85057205 0.32421875] | 1H NMR | 400 MHz | CDCl3 | 7.78 (dd, J = 11.8, 7.9 Hz, 3H), 7.68 (d, J = 8.2 Hz, 2H), 7.61 (s, 1H), 7.44 (ddd, J = 6.7, 5.5, 3.4 Hz, 2H), 7.38-7.27 (m, 3H), 6.36 (s, 1H), 3.93 (d, J = 11.5 Hz, 2H), 2.45 (s, 3H), 2.27 (ddd, J = 20.1, 14.2, 5.1 Hz, 4H), 1.98-1.80 (m, 3H), 1.71 (dt, J = 30.5, 17.8 Hz, 2H), 1.41 (dd, J = 9.5, 5.4 Hz, 2H), 1.22 (td, ... | null | [('dd', ['11.8Hz', '7.9Hz'], '3H', 7.78, 7.78), ('d', ['8.2Hz'], '2H', 7.68, 7.68), ('s', [], '1H', 7.61, 7.61), ('ddd', ['6.7Hz', '5.5Hz', '3.4Hz'], '2H', 7.44, 7.44), ('m', [], '3H', 7.38, 7.27), ('s', [], '1H', 6.36, 6.36), ('d', ['11.5Hz'], '2H', 3.93, 3.93), ('s', [], '3H', 2.45, 2.45), ('ddd', ['20.1Hz', '14.2Hz'... | 37 | 20 | 37 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(/C(CCCCCC)=C/c3ccc4ccccc4c3)CC2)cc1 | 12 | 12 | [0.14940243 0.16367188 0.32752546 0.21152344] | [0.14802163 0.23750001 0.85057205 0.32421875] | 13C NMR | 101 MHz | CDCl3 | 146.73, 143.45, 135.70, 133.35, 133.10, 131.92, 129.61, 127.78, 127.53, 127.29, 126.94, 125.98, 125.49, 124.33, 46.97, 42.26, 31.57, 31.16, 30.65, 29.51, 28.94, 22.59, 21.55, 14.03 | null | [(146.73, None, None), (143.45, None, None), (135.7, None, None), (133.35, None, None), (133.1, None, None), (131.92, None, None), (129.61, None, None), (127.78, None, None), (127.53, None, None), (127.29, None, None), (126.94, None, None), (125.98, None, None), (125.49, None, None), (124.33, None, None), (46.97, None,... | 30 | 26 | 24 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(/C(=C/CCC)CCC)C2)cc1 | 12 | 12 | [0.15078323 0.40781252 0.28030216 0.44843751] | [0.14857395 0.47851566 0.84946742 0.5464844 ] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 8.3 Hz, 2H), 7.33 (d, J = 8.0 Hz, 2H), 5.03 (t, J = 7.0 Hz, 1H), 3.50 (dd, J = 9.6, 7.6 Hz, 1H), 3.40 (ddd, J = 9.9, 8.3, 2.8 Hz, 1H), 3.23 (td, J = 9.6, 6.7 Hz, 1H), 2.94 (t, J = 9.6 Hz, 1H), 2.69-2.51 (m, 1H), 2.44 (s, 3H), 2.01-1.78 (m, 5H), 1.72-1.45 (m, 1H), 1.38-1.13 (m, 4H), 0.93-0.67 (m, 6H) | null | [('d', ['8.3Hz'], '2H', 7.72, 7.72), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('t', ['7.0Hz'], '1H', 5.03, 5.03), ('dd', ['9.6Hz', '7.6Hz'], '1H', 3.5, 3.5), ('ddd', ['9.9Hz', '8.3Hz', '2.8Hz'], '1H', 3.4, 3.4), ('td', ['9.6Hz', '6.7Hz'], '1H', 3.23, 3.23), ('t', ['9.6Hz'], '1H', 2.94, 2.94), ('m', [], '1H', 2.69, 2.51), ('... | 29 | 14 | 29 |
10.1039_c8cc01577e | Cc1ccc(S(=O)(=O)N2CCC(/C(=C/CCC)CCC)C2)cc1 | 12 | 12 | [0.15078323 0.40781252 0.28030216 0.44843751] | [0.14857395 0.47851566 0.84946742 0.5464844 ] | 13C NMR | 101 MHz | CDCl3 | 143.40, 137.70, 134.34, 129.75, 127.60, 125.83, 52.48, 47.75, 44.70, 32.16, 30.75, 29.84, 23.06, 22.39, 21.64, 14.33, 13.94 | null | [(143.4, None, None), (137.7, None, None), (134.34, None, None), (129.75, None, None), (127.6, None, None), (125.83, None, None), (52.48, None, None), (47.75, None, None), (44.7, None, None), (32.16, None, None), (30.75, None, None), (29.84, None, None), (23.06, None, None), (22.39, None, None), (21.64, None, None), (1... | 19 | 17 | 17 |
10.1039_c8cc01577e | CCC/C=C(\CCC)C1CCN(C(=O)c2ccccc2)CC1 | 12 | 13 | [0.14940243 0.81328128 0.31703139 0.87890632] | [0.14912627 0.08916016 0.84836274 0.1569336 ] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.34 (m, 5H), 5.28-5.04 (m, 1H), 4.91-4.57 (m, 1H), 3.98-3.59 (m, 1H), 3.08-2.92 (m, 1H), 2.80-2.59 (m, 1H), 2.12-1.91 (m, 5H), 1.84-1.76 (m, 1H), 1.65-1.57 (m, 1H), 1.45-1.31 (m, 6H), 0.97-0.83 (m, 6H) | null | [('m', [], '5H', 7.52, 7.34), ('m', [], '1H', 5.28, 5.04), ('m', [], '1H', 4.91, 4.57), ('m', [], '1H', 3.98, 3.59), ('m', [], '1H', 3.08, 2.92), ('m', [], '1H', 2.8, 2.59), ('m', [], '5H', 2.12, 1.91), ('m', [], '1H', 1.84, 1.76), ('m', [], '1H', 1.65, 1.57), ('m', [], '6H', 1.45, 1.31), ('m', [], '6H', 0.97, 0.83)] | 29 | 13 | 29 |
10.1039_c8cc01577e | CCC/C=C(\CCC)C1CCN(C(=O)c2ccccc2)CC1 | 12 | 13 | [0.14940243 0.81328128 0.31703139 0.87890632] | [0.14912627 0.08916016 0.84836274 0.1569336 ] | 13C NMR | 101 MHz | CDCl3 | 170.39, 142.53, 136.56, 129.54, 128.53, 127.01, 124.50, 48.58, 43.21, 43.08, 32.71, 32.14, 31.67, 29.92, 23.28, 22.66, 14.49, 13.98 | null | [(170.39, None, None), (142.53, None, None), (136.56, None, None), (129.54, None, None), (128.53, None, None), (127.01, None, None), (124.5, None, None), (48.58, None, None), (43.21, None, None), (43.08, None, None), (32.71, None, None), (32.14, None, None), (31.67, None, None), (29.92, None, None), (23.28, None, None)... | 20 | 16 | 18 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)[C@H]1CCN(S(c2ccc(C)cc2)(=O)=O)CC1 | 13 | 13 | [0.14995474 0.7371094 0.27809288 0.78632817] | [0.1488501 0.79453131 0.49708758 0.80703126] | 1H NMR | 400 MHz | CDCl3 | 7.67 (d, J = 8.3 Hz, 2H), 7.37-7.28 (m, 4H), 7.22-7.16 (m, 3H), 6.24 (s, 1H), 3.98-3.61 (m, 2H), 2.44 (s, 3H), 2.27 (td, J = 11.8, 2.7 Hz, 2H), 1.99-1.87 (m, 1H), 1.84-1.65 (m, 7H) | null | [('d', ['8.3Hz'], '2H', 7.67, 7.67), ('m', [], '4H', 7.37, 7.28), ('m', [], '3H', 7.22, 7.16), ('s', [], '1H', 6.24, 6.24), ('m', [], '2H', 3.98, 3.61), ('s', [], '3H', 2.44, 2.44), ('td', ['11.8Hz', '2.7Hz'], '2H', 2.27, 2.27), ('m', [], '1H', 1.99, 1.87), ('m', [], '7H', 1.84, 1.65)] | 25 | 11 | 25 |
10.1039_c8cc01577e | C/C(=C\c1ccccc1)[C@H]1CCN(S(c2ccc(C)cc2)(=O)=O)CC1 | 13 | 13 | [0.14995474 0.7371094 0.27809288 0.78632817] | [0.1488501 0.79453131 0.49708758 0.80703126] | 13C NMR | 101 MHz | CDCl3 | 143.58, 141.28, 138.17, 133.23, 129.73, 129.00, 128.17, 127.89, 126.26, 124.60, 46.82, 45.45, 30.25, 21.67, 16.02 | null | [(143.58, None, None), (141.28, None, None), (138.17, None, None), (133.23, None, None), (129.73, None, None), (129.0, None, None), (128.17, None, None), (127.89, None, None), (126.26, None, None), (124.6, None, None), (46.82, None, None), (45.45, None, None), (30.25, None, None), (21.67, None, None), (16.02, None, Non... | 21 | 15 | 15 |
10.1039_c8cc01577e | c1(/C=C(\C)CCCC/C=C\CC)ccccc1 | 14 | 14 | [0.1502309 0.10683594 0.30405188 0.13808594] | [0.14802163 0.16289064 0.84836274 0.25156252] | 1H NMR | 400 MHz | CDCl3 | 7.30 (dd, J = 14.6, 7.1 Hz, 2H), 7.23 (d, J = 7.1 Hz, 2H), 7.17 (t, J = 7.3 Hz, 1H), 6.26 (s, 1H), 5.45-5.16 (m, 2H), 2.16 (dd, J = 15.4, 7.8 Hz, 2H), 2.10-1.94 (m, 4H), 1.85 (s, 3H), 1.57-1.46 (m, 2H), 1.44-1.33 (m, 2H), 0.96 (t, J = 7.6 Hz, 3H) | null | [('dd', ['14.6Hz', '7.1Hz'], '2H', 7.3, 7.3), ('d', ['7.1Hz'], '2H', 7.23, 7.23), ('t', ['7.3Hz'], '1H', 7.17, 7.17), ('s', [], '1H', 6.26, 6.26), ('m', [], '2H', 5.45, 5.16), ('dd', ['15.4Hz', '7.8Hz'], '2H', 2.16, 2.16), ('m', [], '4H', 2.1, 1.94), ('s', [], '3H', 1.85, 1.85), ('m', [], '2H', 1.57, 1.46), ('m', [], '... | 24 | 13 | 24 |
10.1039_c8cc01577e | c1(/C=C(\C)CCCC/C=C\CC)ccccc1 | 14 | 14 | [0.1502309 0.10683594 0.30405188 0.13808594] | [0.14802163 0.16289064 0.84836274 0.25156252] | 13C NMR | 101 MHz | CDCl3 | 139.37, 138.81, 131.88, 129.23, 128.94, 128.12, 125.88, 124.91, 40.74, 29.51, 27.70, 27.11, 20.68, 17.85, 14.55 | null | [(139.37, None, None), (138.81, None, None), (131.88, None, None), (129.23, None, None), (128.94, None, None), (128.12, None, None), (125.88, None, None), (124.91, None, None), (40.74, None, None), (29.51, None, None), (27.7, None, None), (27.11, None, None), (20.68, None, None), (17.85, None, None), (14.55, None, None... | 17 | 15 | 15 |
10.1039_c8cc01577e | c1(/C=C(\C)C(CC)C2CCCC2)ccccc1 | 14 | 14 | [0.15078323 0.27773439 0.25682858 0.31914065] | [0.1474693 0.34804689 0.84891508 0.43515627] | 1H NMR | 400 MHz | CDCl3 | 7.31 (t, J = 7.4 Hz, 2H), 7.25 (d, J = 6.2 Hz, 2H), 7.16 (dt, J = 9.6, 7.7 Hz, 1H), 6.25 (s, 1H), 1.84 (m, 2H), 1.76-1.66 (m, 3H), 1.65-1.42 (m, 6H), 1.39-1.23 (m, 2H), 1.21-1.10 (m, 2H), 0.82 (t, J = 7.4 Hz, 3H) | null | [('t', ['7.4Hz'], '2H', 7.31, 7.31), ('d', ['6.2Hz'], '2H', 7.25, 7.25), ('dt', ['9.6Hz', '7.7Hz'], '1H', 7.16, 7.16), ('s', [], '1H', 6.25, 6.25), ('m', [], '2H', 1.84, 1.84), ('m', [], '3H', 1.76, 1.66), ('m', [], '6H', 1.65, 1.42), ('m', [], '2H', 1.39, 1.23), ('m', [], '2H', 1.21, 1.1), ('t', ['7.4Hz'], '3H', 0.82,... | 24 | 11 | 24 |
10.1039_c8cc01577e | c1(/C=C(\C)C(CC)C2CCCC2)ccccc1 | 14 | 14 | [0.15078323 0.27773439 0.25682858 0.31914065] | [0.1474693 0.34804689 0.84891508 0.43515627] | 13C NMR | 101 MHz | CDCl3 | 140.93, 138.80, 128.98, 127.96, 126.60, 125.68, 58.39, 43.51, 31.55, 31.53, 25.36, 25.03, 24.63, 13.53, 12.34, 0.00 | null | [(140.93, None, None), (138.8, None, None), (128.98, None, None), (127.96, None, None), (126.6, None, None), (125.68, None, None), (58.39, None, None), (43.51, None, None), (31.55, None, None), (31.53, None, None), (25.36, None, None), (25.03, None, None), (24.63, None, None), (13.53, None, None), (12.34, None, None), ... | 17 | 13 | 16 |
10.1039_c5cc04423e | Brc1cccc(Br)c1-c1ccccn1 | 1 | 1 | [0.44485299 0.47812502 0.55050554 0.57109378] | [0.14533549 0.57578127 0.85533092 0.64609377] | 1H NMR | 300 MHz | CDCl3 | 8.74 (ddd, J = 4.8, 1.7, 1.0 Hz, 1H), 7.80 (td, J = 7.7, 1.7 Hz, 1H), 7.63 (d, J = 8.0 Hz, 2H), 7.37-7.27 (m, 2H), 7.12 (t, J = 8.2 Hz, 1H) | null | [('ddd', ['4.8Hz', '1.7Hz', '1.0Hz'], '1H', 8.74, 8.74), ('td', ['7.7Hz', '1.7Hz'], '1H', 7.8, 7.8), ('d', ['8.0Hz'], '2H', 7.63, 7.63), ('m', [], '2H', 7.37, 7.27), ('t', ['8.2Hz'], '1H', 7.12, 7.12)] | 7 | 6 | 7 |
10.1039_c5cc04423e | Brc1cccc(Br)c1-c1ccccn1 | 1 | 1 | [0.44485299 0.47812502 0.55050554 0.57109378] | [0.14533549 0.57578127 0.85533092 0.64609377] | 13C NMR | 150 MHz | CDCl3 | 158.9, 149.7, 142.0, 136.6, 132.0, 130.7, 124.7, 123.9, 123.1 | null | [(158.9, None, None), (149.7, None, None), (142.0, None, None), (136.6, None, None), (132.0, None, None), (130.7, None, None), (124.7, None, None), (123.9, None, None), (123.1, None, None)] | 11 | 9 | 9 |
10.1039_c5cc04423e | Ic1cccc(I)c1-c1ccccn1 | 1 | 2 | [0.45344673 0.76953133 0.54039525 0.86328133] | [0.14482997 0.09375001 0.85431985 0.14492188] | 1H NMR | 600 MHz | CDCl3 | 8.75 (ddd, J = 4.8, 1.1, 1.0 Hz, 1H), 7.92 (d, J = 8.1 Hz, 2H), 7.81 (td, J = 7.7, 1.8 Hz, 1H), 7.34 (ddd, J = 7.7, 5.0, 1.1 Hz, 1H), 7.25 (dt, J = 7.8, 1.0 Hz, 1H), 6.74 (t, J = 8.0 Hz, 1H) | null | [('ddd', ['4.8Hz', '1.1Hz', '1.0Hz'], '1H', 8.75, 8.75), ('d', ['8.1Hz'], '2H', 7.92, 7.92), ('td', ['7.7Hz', '1.8Hz'], '1H', 7.81, 7.81), ('ddd', ['7.7Hz', '5.0Hz', '1.1Hz'], '1H', 7.34, 7.34), ('dt', ['7.8Hz', '1.0Hz'], '1H', 7.25, 7.25), ('t', ['8.0Hz'], '1H', 6.74, 6.74)] | 7 | 6 | 7 |
10.1039_c5cc04423e | Ic1cccc(I)c1-c1ccccn1 | 1 | 2 | [0.45344673 0.76953133 0.54039525 0.86328133] | [0.14482997 0.09375001 0.85431985 0.14492188] | 13C NMR | 150 MHz | CDCl3 | 164.4, 149.5, 148.4, 139.2, 136.7, 131.3, 124.2, 123.4, 97.0 | null | [(164.4, None, None), (149.5, None, None), (148.4, None, None), (139.2, None, None), (136.7, None, None), (131.3, None, None), (124.2, None, None), (123.4, None, None), (97.0, None, None)] | 11 | 9 | 9 |
10.1002_adsc.201900777 | C1C2CC3CC1CC(OC(C1(ON4C(C)(C)CCCC4(C)C)Cc4ccccc4C1=O)=O)(C2)C3 | 9 | 9 | [0.59208652 0.29531251 0.70255042 0.36171876] | [0.15188787 0.37851565 0.8268223 0.40976565] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 7.6 Hz, 1H), 7.58 (td, J = 7.5, 1.2 Hz, 1H), 7.45 (d, J = 7.7 Hz, 1H), 7.34 (t, J = 7.5 Hz, 1H), 4.56 (d, J = 17.5 Hz, 1H), 3.32 (d, J = 17.5 Hz, 1H), 2.16-2.06 (m, 3H), 2.01 (d, J = 2.9 Hz, 6H), 1.59 (d, J = 2.8 Hz, 6H), 1.56-1.36 (m, 4H), 1.34 (s, 3H), 1.31-1.25 (m, 2H), 1.18 (s, 3H), 1.12 (s, 3H), 0.56 ... | null | [('d', ['7.6Hz'], '1H', 7.73, 7.73), ('td', ['7.5Hz', '1.2Hz'], '1H', 7.58, 7.58), ('d', ['7.7Hz'], '1H', 7.45, 7.45), ('t', ['7.5Hz'], '1H', 7.34, 7.34), ('d', ['17.5Hz'], '1H', 4.56, 4.56), ('d', ['17.5Hz'], '1H', 3.32, 3.32), ('m', [], '3H', 2.16, 2.06), ('d', ['2.9Hz'], '6H', 2.01, 2.01), ('d', ['2.8Hz'], '6H', 1.5... | 39 | 11 | 39 |
10.1002_adsc.201900777 | C1C2CC3CC1CC(OC(C1(ON4C(C)(C)CCCC4(C)C)Cc4ccccc4C1=O)=O)(C2)C3 | 9 | 9 | [0.59208652 0.29531251 0.70255042 0.36171876] | [0.15188787 0.37851565 0.8268223 0.40976565] | 13C NMR | 126 MHz | CDCl3 | 201.74, 168.81, 153.37, 135.30, 134.67, 127.29, 125.98, 124.53, 90.06, 82.47, 60.51, 59.41, 41.01, 40.58, 40.31, 36.05, 34.19, 32.38, 32.10, 30.84, 20.88, 20.58, 17.03 | null | [(201.74, None, None), (168.81, None, None), (153.37, None, None), (135.3, None, None), (134.67, None, None), (127.29, None, None), (125.98, None, None), (124.53, None, None), (90.06, None, None), (82.47, None, None), (60.51, None, None), (59.41, None, None), (41.01, None, None), (40.58, None, None), (40.31, None, None... | 29 | 18 | 23 |
10.1002_adsc.201900777 | C1C2CC3CC1CC(OC(=O)[C@]1(O)C(=O)c4c(cccc4)C1)(C2)C3 | 11 | 11 | [0.15685874 0.42734377 0.27008423 0.46640627] | [0.14802163 0.25625001 0.84891508 0.38007813] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 7.7 Hz, 1H), 7.65 (td, J = 7.5, 1.3 Hz, 1H), 7.47 (d, J = 7.7 Hz, 1H), 7.41 (t, J = 7.5 Hz, 1H), 4.02 (s, 1H), 3.66 (d, J = 17.1 Hz, 1H), 3.22 (d, J = 17.1 Hz, 1H), 2.17-2.07 (m, 3H), 1.96 (d, J = 3.0 Hz, 6H), 1.59 (t, J = 3.0 Hz, 6H) | null | [('d', ['7.7Hz'], '1H', 7.79, 7.79), ('td', ['7.5Hz', '1.3Hz'], '1H', 7.65, 7.65), ('d', ['7.7Hz'], '1H', 7.47, 7.47), ('t', ['7.5Hz'], '1H', 7.41, 7.41), ('s', [], '1H', 4.02, 4.02), ('d', ['17.1Hz'], '1H', 3.66, 3.66), ('d', ['17.1Hz'], '1H', 3.22, 3.22), ('m', [], '3H', 2.17, 2.07), ('d', ['3.0Hz'], '6H', 1.96, 1.96... | 22 | 9 | 22 |
10.1002_adsc.201900777 | C1C2CC3CC1CC(OC(=O)[C@]1(O)C(=O)c4c(cccc4)C1)(C2)C3 | 11 | 11 | [0.15685874 0.42734377 0.27008423 0.46640627] | [0.14802163 0.25625001 0.84891508 0.38007813] | 13C NMR | 101 MHz | CDCl3 | 201.55, 170.34, 152.47, 135.92, 134.12, 128.02, 126.38, 125.16, 84.04, 80.66, 41.05, 39.68, 35.99, 30.94 | null | [(201.55, None, None), (170.34, None, None), (152.47, None, None), (135.92, None, None), (134.12, None, None), (128.02, None, None), (126.38, None, None), (125.16, None, None), (84.04, None, None), (80.66, None, None), (41.05, None, None), (39.68, None, None), (35.99, None, None), (30.94, None, None)] | 20 | 14 | 14 |
10.1002_adsc.201900777 | C1C2CC3CC1CC(OC([C@@]1(O)C(=O)c4ccc(Cl)cc4C1)=O)(C2)C3 | 11 | 11 | [0.15823954 0.63203129 0.30432805 0.67500004] | [0.14802163 0.62617192 0.84836274 0.78789065] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 8.2 Hz, 1H), 7.48 (d, J = 1.7 Hz, 1H), 7.40 (dd, J = 8.2, 1.7 Hz, 1H), 4.04 (s, 1H), 3.63 (d, J = 17.3 Hz, 1H), 3.20 (d, J = 17.3 Hz, 1H), 2.18-2.08 (m, 3H), 1.97 (d, J = 3.0 Hz, 6H), 1.60 (t, J = 3.0 Hz, 6H) | null | [('d', ['8.2Hz'], '1H', 7.72, 7.72), ('d', ['1.7Hz'], '1H', 7.48, 7.48), ('dd', ['8.2Hz', '1.7Hz'], '1H', 7.4, 7.4), ('s', [], '1H', 4.04, 4.04), ('d', ['17.3Hz'], '1H', 3.63, 3.63), ('d', ['17.3Hz'], '1H', 3.2, 3.2), ('m', [], '3H', 2.18, 2.08), ('d', ['3.0Hz'], '6H', 1.97, 1.97), ('t', ['3.0Hz'], '6H', 1.6, 1.6)] | 21 | 8 | 21 |
10.1002_adsc.201900777 | C1C2CC3CC1CC(OC([C@@]1(O)C(=O)c4ccc(Cl)cc4C1)=O)(C2)C3 | 11 | 11 | [0.15823954 0.63203129 0.30432805 0.67500004] | [0.14802163 0.62617192 0.84836274 0.78789065] | 13C NMR | 101 MHz | CDCl3 | 200.12, 169.94, 153.82, 142.51, 132.59, 128.91, 126.65, 126.22, 84.40, 80.63, 41.06, 39.39, 35.97, 30.95 | null | [(200.12, None, None), (169.94, None, None), (153.82, None, None), (142.51, None, None), (132.59, None, None), (128.91, None, None), (126.65, None, None), (126.22, None, None), (84.4, None, None), (80.63, None, None), (41.06, None, None), (39.39, None, None), (35.97, None, None), (30.95, None, None)] | 20 | 14 | 14 |
10.1002_adsc.201900777 | CCC(CC)(CC)OC(=O)[C@@]1(O)Cc2ccc(OC)cc2C1=O | 13 | 13 | [0.15603027 0.78046879 0.34630433 0.83828126] | [0.14802163 0.77421878 0.84725811 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.33 (m, 1H), 7.26-7.19 (m, 2H), 4.06 (s, 1H), 3.85 (s, 3H), 3.57 (d, J = 16.7 Hz, 1H), 3.17 (dd, J = 16.6, 1.0 Hz, 1H), 1.71 (qd, J = 7.4, 1.8 Hz, 6H), 0.67 (t, J = 7.5 Hz, 9H) | null | [('m', [], '1H', 7.41, 7.33), ('m', [], '2H', 7.26, 7.19), ('s', [], '1H', 4.06, 4.06), ('s', [], '3H', 3.85, 3.85), ('d', ['16.7Hz'], '1H', 3.57, 3.57), ('dd', ['16.6Hz', '1.0Hz'], '1H', 3.17, 3.17), ('qd', ['7.4Hz', '1.8Hz'], '6H', 1.71, 1.71), ('t', ['7.5Hz'], '9H', 0.67, 0.67)] | 24 | 8 | 24 |
10.1002_adsc.201900777 | CCC(CC)(CC)OC(=O)[C@@]1(O)Cc2ccc(OC)cc2C1=O | 13 | 13 | [0.15603027 0.78046879 0.34630433 0.83828126] | [0.14802163 0.77421878 0.84725811 0.90000006] | 13C NMR | 101 MHz | CDCl3 | 201.57, 170.34, 159.83, 145.29, 135.41, 127.07, 125.27, 106.16, 92.24, 81.46, 55.79, 39.20, 27.00, 7.57 | null | [(201.57, None, None), (170.34, None, None), (159.83, None, None), (145.29, None, None), (135.41, None, None), (127.07, None, None), (125.27, None, None), (106.16, None, None), (92.24, None, None), (81.46, None, None), (55.79, None, None), (39.2, None, None), (27.0, None, None), (7.57, None, None)] | 18 | 14 | 14 |
10.1002_adsc.201900777 | CCC(CC)(CC)OC(=O)[C@]1(O)Cc2cc(Cl)ccc2C1=O | 14 | 14 | [0.15796338 0.16347658 0.33332483 0.21464845] | [0.1502309 0.08945313 0.84725811 0.11953126] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 8.2 Hz, 1H), 7.49 (s, 1H), 7.41 (d, J = 8.1 Hz, 1H), 4.06 (s, 1H), 3.61 (d, J = 17.2 Hz, 1H), 3.23 (d, J = 17.3 Hz, 1H), 1.71 (q, J = 7.5 Hz, 6H), 0.67 (t, J = 7.5 Hz, 9H) | null | [('d', ['8.2Hz'], '1H', 7.73, 7.73), ('s', [], '1H', 7.49, 7.49), ('d', ['8.1Hz'], '1H', 7.41, 7.41), ('s', [], '1H', 4.06, 4.06), ('d', ['17.2Hz'], '1H', 3.61, 3.61), ('d', ['17.3Hz'], '1H', 3.23, 3.23), ('q', ['7.5Hz'], '6H', 1.71, 1.71), ('t', ['7.5Hz'], '9H', 0.67, 0.67)] | 21 | 7 | 21 |
10.1002_adsc.201900777 | CCC(CC)(CC)OC(=O)[C@]1(O)Cc2cc(Cl)ccc2C1=O | 14 | 14 | [0.15796338 0.16347658 0.33332483 0.21464845] | [0.1502309 0.08945313 0.84725811 0.11953126] | 13C NMR | 101 MHz | CDCl3 | 200.13, 169.86, 153.65, 142.54, 132.77, 128.99, 126.61, 126.15, 92.69, 80.83, 39.49, 27.00, 7.58 | null | [(200.13, None, None), (169.86, None, None), (153.65, None, None), (142.54, None, None), (132.77, None, None), (128.99, None, None), (126.61, None, None), (126.15, None, None), (92.69, None, None), (80.83, None, None), (39.49, None, None), (27.0, None, None), (7.58, None, None)] | 17 | 13 | 13 |
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