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_c1ob05854a | O=C1CC=CC(c2ccc(Br)cc2)O1 | 7 | 7 | [0.15105939 0.59609376 0.273122 0.66953131] | [0.14857395 0.69882818 0.84946742 0.78632817] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 8.4Hz, 2H), 7.22 (d, J = 8.4Hz, 2H), 5.94-6.02 (m, 3H), 3.17-3.18 (t, J = 2.4Hz, 2H) | null | [('d', ['8.4Hz'], '2H', 7.52, 7.52), ('d', ['8.4Hz'], '2H', 7.22, 7.22), ('m', [], '3H', 6.02, 5.94), ('t', ['2.4Hz'], '2H', 3.18, 3.17)] | 9 | 6 | 9 |
10.1039_c1ob05854a | O=C1CC=CC(c2ccc(Br)cc2)O1 | 7 | 7 | [0.15105939 0.59609376 0.273122 0.66953131] | [0.14857395 0.69882818 0.84946742 0.78632817] | 13C NMR | 100 MHz | CDCl3 | 167.9, 137.2, 132.0, 131.8, 128.5, 127.7, 125.6, 122.9, 122.3, 80.4, 29.8 | null | [(167.9, None, None), (137.2, None, None), (132.0, None, None), (131.8, None, None), (128.5, None, None), (127.7, None, None), (125.6, None, None), (122.9, None, None), (122.3, None, None), (80.4, None, None), (29.8, None, None)] | 11 | 9 | 11 |
10.1039_c1ob05854a | [N+](=O)([O-])c1ccc(C2CC=CC(=O)O2)cc1 | 8 | 8 | [0.15078323 0.33515626 0.28085448 0.41093753] | [0.14802163 0.43906252 0.84946742 0.52968751] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 8.8Hz, 2H), 7.62 (d, J = 8.8Hz, 2H), 6.99-7.03 (m, 1H), 6.18 (d, J = 9.6Hz, 1H), 5.58 (dd, J = 12.0, 4.8Hz, 1H), 2.58-2.75 (m, 2H) | null | [('d', ['8.8Hz'], '2H', 8.27, 8.27), ('d', ['8.8Hz'], '2H', 7.62, 7.62), ('m', [], '1H', 7.03, 6.99), ('d', ['9.6Hz'], '1H', 6.18, 6.18), ('dd', ['12.0Hz', '4.8Hz'], '1H', 5.58, 5.58), ('m', [], '2H', 2.75, 2.58)] | 9 | 6 | 9 |
10.1039_c1ob05854a | [N+](=O)([O-])c1ccc(C2CC=CC(=O)O2)cc1 | 8 | 8 | [0.15078323 0.33515626 0.28085448 0.41093753] | [0.14802163 0.43906252 0.84946742 0.52968751] | 13C NMR | 100 MHz | CDCl3 | 163.1, 147.9, 145.4, 144.4,126.7, 124.0, 121.7, 76.7, 31.5 | null | [(163.1, None, None), (147.9, None, None), (145.4, None, None), (144.4, None, None), (126.7, None, None), (124.0, None, None), (121.7, None, None), (76.7, None, None), (31.5, None, None)] | 11 | 9 | 9 |
10.1039_c1ob05854a | Cc1ccccc1C1CC=CC(=O)O1 | 8 | 8 | [0.14995474 0.73593756 0.2430206 0.80625006] | [0.14912627 0.82812507 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.51 (m, 1H), 7.22-7.49 (m, 2H), 7.17-7.19 (m, 1H), 6.97-7.02 (m, 1H), 6.15 (dd, J = 10.4, 2.4 Hz, 1H), 5.65 (dd, J = 12.0, 4.4 Hz, 1H), 2.51-2.66 (m, 2H), 2.36 (s, 3H) | null | [('m', [], '1H', 7.51, 7.49), ('m', [], '2H', 7.49, 7.22), ('m', [], '1H', 7.19, 7.17), ('m', [], '1H', 7.02, 6.97), ('dd', ['10.4Hz', '2.4Hz'], '1H', 6.15, 6.15), ('dd', ['12.0Hz', '4.4Hz'], '1H', 5.65, 5.65), ('m', [], '2H', 2.66, 2.51), ('s', [], '3H', 2.36, 2.36)] | 12 | 9 | 12 |
10.1039_c1ob05854a | Cc1ccccc1C1CC=CC(=O)O1 | 8 | 8 | [0.14995474 0.73593756 0.2430206 0.80625006] | [0.14912627 0.82812507 0.84946742 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 164.3, 145.1, 136.3, 134.7, 130.6, 128.4, 126.4, 126.1, 121.5, 76.6, 30.4, 19.0 | null | [(164.3, None, None), (145.1, None, None), (136.3, None, None), (134.7, None, None), (130.6, None, None), (128.4, None, None), (126.4, None, None), (126.1, None, None), (121.5, None, None), (76.6, None, None), (30.4, None, None), (19.0, None, None)] | 12 | 12 | 12 |
10.1039_c1ob05854a | Cc1ccccc1C1C=CCC(=O)O1 | 9 | 9 | [0.1502309 0.10664063 0.24412523 0.17675783] | [0.14802163 0.19843751 0.84725811 0.26953127] | 13C NMR | 100 MHz | CDCl3 | 168.5, 136.4,135.7, 131.1, 129.0, 126.8, 126.3, 125.8, 122.2, 78.8, 30.0, 19.0 | null | [(168.5, None, None), (136.4, None, None), (135.7, None, None), (131.1, None, None), (129.0, None, None), (126.8, None, None), (126.3, None, None), (125.8, None, None), (122.2, None, None), (78.8, None, None), (30.0, None, None), (19.0, None, None)] | 12 | 12 | 12 |
10.1039_c1ob05854a | O=C1C=CCC(c2cccc(Cl)c2)O1 | 9 | 9 | [0.14967859 0.27382814 0.2430206 0.36289065] | [0.14802163 0.38320314 0.84946742 0.47304689] | 1H NMR | 400 MHz | CDCl3 | 7.43 (s, 1H), 7.27-7.36 (m, 3H), 6.95-7.00 (ddd, J = 4.4 Hz, 1H), 6.15 (d, J = 10.0 Hz, 1H), 5.43 (t, J = 8.0 Hz, 1H), 2.61-2.65 (m, 2H) | null | [('s', [], '1H', 7.43, 7.43), ('m', [], '3H', 7.36, 7.27), ('ddd', ['4.4Hz'], '1H', 7.0, 6.95), ('d', ['10.0Hz'], '1H', 6.15, 6.15), ('t', ['8.0Hz'], '1H', 5.43, 5.43), ('m', [], '2H', 2.65, 2.61)] | 9 | 8 | 9 |
10.1039_c1ob05854a | O=C1C=CCC(c2cccc(Cl)c2)O1 | 9 | 9 | [0.14967859 0.27382814 0.2430206 0.36289065] | [0.14802163 0.38320314 0.84946742 0.47304689] | 13C NMR | 100 MHz | CDCl3 | 163.6, 144.6, 140.4, 134.6, 130.0, 128.7, 126.2, 124.1, 121.7, 78.3, 31.6 | null | [(163.6, None, None), (144.6, None, None), (140.4, None, None), (134.6, None, None), (130.0, None, None), (128.7, None, None), (126.2, None, None), (124.1, None, None), (121.7, None, None), (78.3, None, None), (31.6, None, None)] | 11 | 11 | 11 |
10.1039_c1ob05854a | O=C1CC=CC(c2cccc(Cl)c2)O1 | 9 | 9 | [0.1502309 0.47734378 0.24357291 0.56640629] | [0.14857395 0.58789066 0.84781045 0.65820312] | 1H NMR | 400 MHz | CDCl3 | 7.33 (d, J = 3.2Hz, 3H), 7.24-7.26 (m, 1H), 5.96-6.05 (m, 3H), 3.18 (s, 2H) | null | [('d', ['3.2Hz'], '3H', 7.33, 7.33), ('m', [], '1H', 7.26, 7.24), ('m', [], '3H', 6.05, 5.96), ('s', [], '2H', 3.18, 3.18)] | 9 | 8 | 9 |
10.1039_c1ob05854a | O=C1CC=CC(c2cccc(Cl)c2)O1 | 9 | 9 | [0.1502309 0.47734378 0.24357291 0.56640629] | [0.14857395 0.58789066 0.84781045 0.65820312] | 13C NMR | 100 MHz | CDCl3 | 167.8, 140.2, 134.8, 130.2, 129.0, 127.0, 125.5, 122.4, 80.4, 29.8 | null | [(167.8, None, None), (140.2, None, None), (134.8, None, None), (130.2, None, None), (129.0, None, None), (127.0, None, None), (125.5, None, None), (122.4, None, None), (80.4, None, None), (29.8, None, None)] | 11 | 11 | 10 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccccc2Br)O1 | 9 | 9 | [0.15009283 0.66992195 0.24343483 0.7441407 ] | [0.14802163 0.77304693 0.84836274 0.87968753] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 8.0 Hz, 1H), 7.56 (d, J = 7.6 Hz, 1H), 7.40 (t, J = 7.6 Hz, 1H), 7.22 (t, J = 8.0 Hz, 1H), 6.97-7.02 (m, 1H), 6.17 (dd, J = 9.6, 2.4 Hz, 1H), 5.79 (dd, J = 12.4, 3.2 Hz, 1H), 2.81-2.99 (m, 1H), 2.40-2.48 (m, 1H) | null | [('d', ['8.0Hz'], '1H', 7.65, 7.65), ('d', ['7.6Hz'], '1H', 7.56, 7.56), ('t', ['7.6Hz'], '1H', 7.4, 7.4), ('t', ['8.0Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 7.02, 6.97), ('dd', ['9.6Hz', '2.4Hz'], '1H', 6.17, 6.17), ('dd', ['12.4Hz', '3.2Hz'], '1H', 5.79, 5.79), ('m', [], '1H', 2.99, 2.81), ('m', [], '1H', 2.48, 2.4)... | 9 | 8 | 9 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccccc2Br)O1 | 9 | 9 | [0.15009283 0.66992195 0.24343483 0.7441407 ] | [0.14802163 0.77304693 0.84836274 0.87968753] | 13C NMR | 100 MHz | CDCl3 | 163.9, 144.9, 137.9, 132.8, 129.9, 128.0, 127.8, 121.5, 121.1, 78.3, 30.4 | null | [(163.9, None, None), (144.9, None, None), (137.9, None, None), (132.8, None, None), (129.9, None, None), (128.0, None, None), (127.8, None, None), (121.5, None, None), (121.1, None, None), (78.3, None, None), (30.4, None, None)] | 11 | 11 | 11 |
10.1039_c1ob05854a | Cc1ccc(C2CC=CC(=O)O2)cc1C | 10 | 10 | [0.14940243 0.29414063 0.26069481 0.37929689] | [0.14857395 0.40234379 0.85057205 0.49140629] | 13C NMR | 100 MHz | CDCl3 | 164.3, 145.0, 137.1, 136.9, 135.9, 129.8, 127.3, 123.4, 121.6, 79.2, 31.6, 19.8, 19.5 | null | [(164.3, None, None), (145.0, None, None), (137.1, None, None), (136.9, None, None), (135.9, None, None), (129.8, None, None), (127.3, None, None), (123.4, None, None), (121.6, None, None), (79.2, None, None), (31.6, None, None), (19.8, None, None), (19.5, None, None)] | 13 | 13 | 13 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccc3ccccc3c2)O1 | 10 | 10 | [0.14967859 0.68125006 0.27892136 0.75078128] | [0.14857395 0.77265629 0.84836274 0.86171876] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.89 (m, 4H), 7.50-7.53 (m, 3H), 6.97-7.01 (m, 1H), 6.17 (d, J = 9.6 Hz, 1H), 5.61(dd, J = 10.8, 5.2 Hz, 1H), 2.69-2.74 (m, 2H) | null | [('m', [], '4H', 7.89, 7.85), ('m', [], '3H', 7.53, 7.5), ('m', [], '1H', 7.01, 6.97), ('d', ['9.6Hz'], '1H', 6.17, 6.17), ('dd', ['10.8Hz', '5.2Hz'], '1H', 5.61, 5.61), ('m', [], '2H', 2.74, 2.69)] | 12 | 11 | 12 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccc3ccccc3c2)O1 | 10 | 10 | [0.14967859 0.68125006 0.27892136 0.75078128] | [0.14857395 0.77265629 0.84836274 0.86171876] | 13C NMR | 100 MHz | CDCl3 | 164.0, 144.9, 135.7, 133.2, 133.0, 128.5, 128.1, 127.7, 126.5, 126.4, 125.1, 123.5, 121.6, 79.2, 31.6 | null | [(164.0, None, None), (144.9, None, None), (135.7, None, None), (133.2, None, None), (133.0, None, None), (128.5, None, None), (128.1, None, None), (127.7, None, None), (126.5, None, None), (126.4, None, None), (125.1, None, None), (123.5, None, None), (121.6, None, None), (79.2, None, None), (31.6, None, None)] | 15 | 15 | 15 |
10.1039_c1ob05854a | O=C1CC=CC(c2ccc3ccccc3c2)O1 | 11 | 11 | [0.1502309 0.08789063 0.27947368 0.15820312] | [0.14802163 0.17939454 0.84836274 0.26914065] | 1H NMR | 400 MHz | CDCl3 | 7.81-7.90 (m, 4H), 7.51-7.54 (m, 2H), 7.44 (dd, J = 8.8, 2.0 Hz, 1H), 6.03-6.16 (m, 3H), 3.22 (dt, J = 4.8, 1.6 Hz, 2H) | null | [('m', [], '4H', 7.9, 7.81), ('m', [], '2H', 7.54, 7.51), ('dd', ['8.8Hz', '2.0Hz'], '1H', 7.44, 7.44), ('m', [], '3H', 6.16, 6.03), ('dt', ['4.8Hz', '1.6Hz'], '2H', 3.22, 3.22)] | 12 | 11 | 12 |
10.1039_c1ob05854a | O=C1CC=CC(c2ccc3ccccc3c2)O1 | 11 | 11 | [0.1502309 0.08789063 0.27947368 0.15820312] | [0.14802163 0.17939454 0.84836274 0.26914065] | 13C NMR | 100 MHz | CDCl3 | 168.3, 135.5, 133.3, 133.1, 128.9, 128.1, 127.7, 126.6, 126.5, 126.1, 125.9, 124.3, 122.0, 81.4, 30.0 | null | [(168.3, None, None), (135.5, None, None), (133.3, None, None), (133.1, None, None), (128.9, None, None), (128.1, None, None), (127.7, None, None), (126.6, None, None), (126.5, None, None), (126.1, None, None), (125.9, None, None), (124.3, None, None), (122.0, None, None), (81.4, None, None), (30.0, None, None)] | 15 | 15 | 15 |
10.1039_c1ob05854a | [N+](=O)([O-])c1ccc(C2(C)CC=CC(=O)O2)cc1 | 11 | 11 | [0.15105939 0.44609378 0.28113062 0.52265629] | [0.14802163 0.55078129 0.85167668 0.63984379] | 1H NMR | 400 MHz | CDCl3 | 8.2 (d, J = 8.8 Hz, 2H), 7.58 (d, J = 8.8 Hz, 2H), 6.79-6.83 (m, 1H), 6.04 (d, J = 10.0 Hz, 1H), 2.85-3.00 (m, 2H), 1.75 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 8.2, 8.2), ('d', ['8.8Hz'], '2H', 7.58, 7.58), ('m', [], '1H', 6.83, 6.79), ('d', ['10.0Hz'], '1H', 6.04, 6.04), ('m', [], '2H', 3.0, 2.85), ('s', [], '3H', 1.75, 1.75)] | 11 | 6 | 11 |
10.1039_c1ob05854a | [N+](=O)([O-])c1ccc(C2(C)CC=CC(=O)O2)cc1 | 11 | 11 | [0.15105939 0.44609378 0.28113062 0.52265629] | [0.14802163 0.55078129 0.85167668 0.63984379] | 13C NMR | 100 MHz | CDCl3 | 162.9, 151.1, 147.2, 143.2, 125.6, 123.9, 123.8, 121.7, 82.5, 35.1, 29.5 | null | [(162.9, None, None), (151.1, None, None), (147.2, None, None), (143.2, None, None), (125.6, None, None), (123.9, None, None), (123.8, None, None), (121.7, None, None), (82.5, None, None), (35.1, None, None), (29.5, None, None)] | 12 | 10 | 11 |
10.1039_c1ob05854a | C1(c2ccccc2)(c2ccccc2)CC=CC(=O)O1 | 11 | 11 | [0.1516117 0.65078126 0.22396556 0.70859381] | [0.1474693 0.73515628 0.85057205 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.40 (m, 4H), 7.30-7.32 (m, 4H), 7.24-7.28 (m, 2H), 6.88 (dt, J = 10.0, 4.4 Hz, 1H), 6.01 (dt, J = 9.6, 1.6 Hz, 1H), 3.24 (dd, J = 4.4, 1.6 Hz, 2H) | null | [('m', [], '4H', 7.4, 7.33), ('m', [], '4H', 7.32, 7.3), ('m', [], '2H', 7.28, 7.24), ('dt', ['10.0Hz', '4.4Hz'], '1H', 6.88, 6.88), ('dt', ['9.6Hz', '1.6Hz'], '1H', 6.01, 6.01), ('dd', ['4.4Hz', '1.6Hz'], '2H', 3.24, 3.24)] | 14 | 6 | 14 |
10.1039_c1ob05854a | C1(c2ccccc2)(c2ccccc2)CC=CC(=O)O1 | 11 | 11 | [0.1516117 0.65078126 0.22396556 0.70859381] | [0.1474693 0.73515628 0.85057205 0.82500003] | 13C NMR | 100 MHz | CDCl3 | 163.6, 143.7, 143.0, 128.4, 127.7, 125.9, 122.7, 86.2, 34.7 | null | [(163.6, None, None), (143.7, None, None), (143.0, None, None), (128.4, None, None), (127.7, None, None), (125.9, None, None), (122.7, None, None), (86.2, None, None), (34.7, None, None)] | 17 | 9 | 9 |
10.1039_c1ob05854a | C(#CC1CC=CC(=O)O1)c1ccccc1 | 12 | 12 | [0.15133554 0.09057618 0.2560001 0.15703126] | [0.1474693 0.18125 0.84946742 0.26914065] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.45 (m, 2H), 7.30-7.36 (m, 3H), 6.92 (dt, J = 10.0, 4.0 Hz, 1H), 6.10 (dt, J = 10.0, 1.6 Hz, 1H), 5.42 (dd, J = 6.8, 6.4 Hz, 1H), 2.74-2.78 (m, 2H) | null | [('m', [], '2H', 7.45, 7.43), ('m', [], '3H', 7.36, 7.3), ('dt', ['10.0Hz', '4.0Hz'], '1H', 6.92, 6.92), ('dt', ['10.0Hz', '1.6Hz'], '1H', 6.1, 6.1), ('dd', ['6.8Hz', '6.4Hz'], '1H', 5.42, 5.42), ('m', [], '2H', 2.78, 2.74)] | 10 | 7 | 10 |
10.1039_c1ob05854a | C(#CC1CC=CC(=O)O1)c1ccccc1 | 12 | 12 | [0.15133554 0.09057618 0.2560001 0.15703126] | [0.1474693 0.18125 0.84946742 0.26914065] | 13C NMR | 100 MHz | CDCl3 | 162.6, 144.0, 131.8, 129.0, 128.3, 121.5, 86.5, 84.4, 67.6, 29.6 | null | [(162.6, None, None), (144.0, None, None), (131.8, None, None), (129.0, None, None), (128.3, None, None), (121.5, None, None), (86.5, None, None), (84.4, None, None), (67.6, None, None), (29.6, None, None)] | 13 | 11 | 10 |
10.1039_c1ob05854a | c1(-c2cc(-c3ccccc3)oc(=O)c2)ccccc1 | 12 | 12 | [0.15105939 0.27421876 0.24826762 0.34375004] | [0.1474693 0.34609376 0.85222902 0.43593751] | 1H NMR | 400 MHz | CDCl3 | 7.89-7.92 (m, 2H), 7.64-7.66 (m, 2H), 7.47-7.52 (m, 6H), 6.96 (d, J = 1.6 Hz, 1H), 6.47 (d, J = 1.2 Hz, 1H) | null | [('m', [], '2H', 7.92, 7.89), ('m', [], '2H', 7.66, 7.64), ('m', [], '6H', 7.52, 7.47), ('d', ['1.6Hz'], '1H', 6.96, 6.96), ('d', ['1.2Hz'], '1H', 6.47, 6.47)] | 12 | 8 | 12 |
10.1039_c1ob05854a | c1(-c2cc(-c3ccccc3)oc(=O)c2)ccccc1 | 12 | 12 | [0.15105939 0.27421876 0.24826762 0.34375004] | [0.1474693 0.34609376 0.85222902 0.43593751] | 13C NMR | 100 MHz | CDCl3 | 162.6, 160.4, 155.6, 136.1, 131.6, 130.9, 130.7, 129.2, 129.0, 126.7, 125.8, 109.3, 101.4 | null | [(162.6, None, None), (160.4, None, None), (155.6, None, None), (136.1, None, None), (131.6, None, None), (130.9, None, None), (130.7, None, None), (129.2, None, None), (129.0, None, None), (126.7, None, None), (125.8, None, None), (109.3, None, None), (101.4, None, None)] | 17 | 13 | 13 |
10.1039_d2qo00167e | C(=O)(OC)C12CC1(c1ccccc1)C2 | 1 | 1 | [0.66278343 0.09003907 0.76441019 0.14433595] | [0.05633659 0.22070314 0.93894312 0.3152344 ] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.28 (m, 4H), 7.25-7.21 (m, 1H), 3.48 (s, 3H), 2.93 (s, 2H), 1.60 (s, 2H) | null | [('m', [], '4H', 7.32, 7.28), ('m', [], '1H', 7.25, 7.21), ('s', [], '3H', 3.48, 3.48), ('s', [], '2H', 2.93, 2.93), ('s', [], '2H', 1.6, 1.6)] | 12 | 5 | 12 |
10.1039_d2qo00167e | C(=O)(OC)C12CC1(c1ccccc1)C2 | 1 | 1 | [0.66278343 0.09003907 0.76441019 0.14433595] | [0.05633659 0.22070314 0.93894312 0.3152344 ] | 13C NMR | 101 MHz | CDCl3 | 170.03, 133.58, 128.43, 126.95, 125.90, 51.74, 35.73, 32.89, 23.20 | null | [(170.03, None, None), (133.58, None, None), (128.43, None, None), (126.95, None, None), (125.9, None, None), (51.74, None, None), (35.73, None, None), (32.89, None, None), (23.2, None, None)] | 12 | 9 | 9 |
10.1039_d2qo00167e | CC12CC1(C(=O)OCc1ccccc1)C2 | 2 | 2 | [0.45400665 0.27343752 0.53961617 0.31484376] | [0.05716507 0.33105469 0.45096889 0.36386721] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.26 (m, 5H), 5.14 (s, 2H), 2.21 (s, 2H), 1.47 (s, 3H), 1.23 (s, 2H) | null | [('m', [], '5H', 7.41, 7.26), ('s', [], '2H', 5.14, 5.14), ('s', [], '2H', 2.21, 2.21), ('s', [], '3H', 1.47, 1.47), ('s', [], '2H', 1.23, 1.23)] | 14 | 6 | 14 |
10.1039_d2qo00167e | CC12CC1(C(=O)OCc1ccccc1)C2 | 2 | 2 | [0.45400665 0.27343752 0.53961617 0.31484376] | [0.05716507 0.33105469 0.45096889 0.36386721] | 13C NMR | 101 MHz | CDCl3 | 171.78, 136.52, 128.33, 127.94, 127.92, 65.96, 38.68, 27.70, 12.92, 12.54 | null | [(171.78, None, None), (136.52, None, None), (128.33, None, None), (127.94, None, None), (127.92, None, None), (65.96, None, None), (38.68, None, None), (27.7, None, None), (12.92, None, None), (12.54, None, None)] | 13 | 10 | 10 |
10.1039_d2qo00167e | C(=O)(OC)C12CC1(CO[Si](C)(C)C(C)(C)C)C2 | 2 | 2 | [0.52801744 0.46523439 0.64069065 0.50039064] | [0.05675083 0.52265629 0.59484812 0.53515629] | 1H NMR | 400 MHz | CDCl3 | 4.01 (s, 2H), 3.64 (s, 3H), 2.37 (s, 2H), 1.24 (s, 2H), 0.92 (t, J = 8.0 Hz, 9H), 0.56 (q, J = 7.9 Hz, 6H) | null | [('s', [], '2H', 4.01, 4.01), ('s', [], '3H', 3.64, 3.64), ('s', [], '2H', 2.37, 2.37), ('s', [], '2H', 1.24, 1.24), ('t', ['8.0Hz'], '9H', 0.92, 0.92), ('q', ['7.9Hz'], '6H', 0.56, 0.56)] | 24 | 5 | 24 |
10.1039_d2qo00167e | C(=O)(OC)C12CC1(CO[Si](C)(C)C(C)(C)C)C2 | 2 | 2 | [0.52801744 0.46523439 0.64069065 0.50039064] | [0.05675083 0.52265629 0.59484812 0.53515629] | 13C NMR | 101 MHz | CDCl3 | 171.69, 60.40, 51.67, 36.48, 29.96, 12.77, 6.58, 4.31 | null | [(171.69, None, None), (60.4, None, None), (51.67, None, None), (36.48, None, None), (29.96, None, None), (12.77, None, None), (6.58, None, None), (4.31, None, None)] | 13 | 9 | 8 |
10.1039_d2qo00167e | O(CC12CC1(C(=O)OC)C2)C(C)=O | 2 | 2 | [0.52912207 0.75898442 0.63516745 0.79414067] | [0.05716507 0.81718753 0.52608436 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 4.49 (s, 2H), 3.69 (s, 3H), 2.37 (s, 2H), 2.05 (s, 3H), 1.32 (s, 2H) | null | [('s', [], '2H', 4.49, 4.49), ('s', [], '3H', 3.69, 3.69), ('s', [], '2H', 2.37, 2.37), ('s', [], '3H', 2.05, 2.05), ('s', [], '2H', 1.32, 1.32)] | 12 | 4 | 12 |
10.1039_d2qo00167e | O(CC12CC1(C(=O)OC)C2)C(C)=O | 2 | 2 | [0.52912207 0.75898442 0.63516745 0.79414067] | [0.05716507 0.81718753 0.52608436 0.82968756] | 13C NMR | 101 MHz | CDCl3 | 170.93, 170.51, 62.13, 52.01, 37.05, 25.94, 20.54, 13.64 | null | [(170.93, None, None), (170.51, None, None), (62.13, None, None), (52.01, None, None), (37.05, None, None), (25.94, None, None), (20.54, None, None), (13.64, None, None)] | 9 | 8 | 8 |
10.1039_d2qo00167e | O(CC12CC1(c1ccccc1)C2)C(C)=O | 4 | 4 | [0.54458703 0.04316407 0.63516745 0.08759766] | [0.05578427 0.13378907 0.93894312 0.27207033] | 1H NMR | 400 MHz | CDCl3 | 7.31-6.96 (m, 5H), 4.18 (s, 2H), 2.18 (s, 2H), 1.90 (s, 3H), 1.20 (s, 2H) | null | [('m', [], '5H', 7.31, 6.96), ('s', [], '2H', 4.18, 4.18), ('s', [], '2H', 2.18, 2.18), ('s', [], '3H', 1.9, 1.9), ('s', [], '2H', 1.2, 1.2)] | 14 | 6 | 14 |
10.1039_d2qo00167e | C(=O)(OC)C12CC(c3ccccc3)(C1)n1c(=O)n(C)c(=O)n12 | 7 | 7 | [0.59981898 0.0975586 0.70807361 0.16611328] | [0.05688891 0.21796876 0.93839088 0.29296877] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.32 (m, 5H), 3.89 (s, 3H), 2.98 (s, 3H), 2.72-2.63 (m, 2H), 2.51-2.42 (m, 2H) | null | [('m', [], '5H', 7.6, 7.32), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 2.98, 2.98), ('m', [], '2H', 2.72, 2.63), ('m', [], '2H', 2.51, 2.42)] | 15 | 6 | 15 |
10.1039_d2qo00167e | C(=O)(OC)C12CC(c3ccccc3)(C1)n1c(=O)n(C)c(=O)n12 | 7 | 7 | [0.59981898 0.0975586 0.70807361 0.16611328] | [0.05688891 0.21796876 0.93839088 0.29296877] | 13C NMR | 101 MHz | CDCl3 | 165.20, 159.88, 159.25, 132.05, 129.14, 128.33, 126.88, 74.08, 68.58, 52.79, 45.77, 25.56 | null | [(165.2, None, None), (159.88, None, None), (159.25, None, None), (132.05, None, None), (129.14, None, None), (128.33, None, None), (126.88, None, None), (74.08, None, None), (68.58, None, None), (52.79, None, None), (45.77, None, None), (25.56, None, None)] | 15 | 12 | 12 |
10.1039_d2qo00167e | C(=O)(OC)C12CC(c3ccc(C)cc3)(C1)n1c(=O)n(C)c(=O)n12 | 7 | 7 | [0.59871435 0.51640628 0.70475968 0.59921877] | [0.05578427 0.609375 0.89365298 0.62187503] | 1H NMR | 400 MHz | CDCl3 | 7.31 (d, J = 7.9 Hz, 2H), 7.22 (d, J = 7.9 Hz, 2H), 3.90 (s, 3H), 3.00 (s, 3H), 2.70-2.60 (m, 2H), 2.50-2.41 (m, 2H), 2.37 (s, 3H) | null | [('d', ['7.9Hz'], '2H', 7.31, 7.31), ('d', ['7.9Hz'], '2H', 7.22, 7.22), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.0, 3.0), ('m', [], '2H', 2.7, 2.6), ('m', [], '2H', 2.5, 2.41), ('s', [], '3H', 2.37, 2.37)] | 17 | 6 | 17 |
10.1039_d2qo00167e | C(=O)(OC)C12CC(c3ccc(C)cc3)(C1)n1c(=O)n(C)c(=O)n12 | 7 | 7 | [0.59871435 0.51640628 0.70475968 0.59921877] | [0.05578427 0.609375 0.89365298 0.62187503] | 13C NMR | 101 MHz | CDCl3 | 165.34, 160.00, 159.33, 139.22, 129.14, 129.08, 126.82, 74.15, 68.64, 52.87, 45.87, 25.63, 21.20 | null | [(165.34, None, None), (160.0, None, None), (159.33, None, None), (139.22, None, None), (129.14, None, None), (129.08, None, None), (126.82, None, None), (74.15, None, None), (68.64, None, None), (52.87, None, None), (45.87, None, None), (25.63, None, None), (21.2, None, None)] | 16 | 13 | 13 |
10.1039_d2qo00167e | n1(C)c(=O)n2n(c1=O)C1(c3ccc(F)cc3)CC2(C(=O)OC)C1 | 8 | 8 | [0.59981898 0.0578125 0.70696898 0.14121094] | [0.05633659 0.15400391 0.93783854 0.1866211 ] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.33 (m, 2H), 7.16-7.00 (m, 2H), 3.90 (s, 3H), 3.01 (s, 3H), 2.70-2.61 (m, 2H), 2.49-2.40 (m, 2H) | null | [('m', [], '2H', 7.53, 7.33), ('m', [], '2H', 7.16, 7.0), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.01, 3.01), ('m', [], '2H', 2.7, 2.61), ('m', [], '2H', 2.49, 2.4)] | 14 | 5 | 14 |
10.1039_d2qo00167e | n1(C)c(=O)n2n(c1=O)C1(c3ccc(F)cc3)CC2(C(=O)OC)C1 | 8 | 8 | [0.59981898 0.0578125 0.70696898 0.14121094] | [0.05633659 0.15400391 0.93783854 0.1866211 ] | 13C NMR | 101 MHz | CDCl3 | 165.21, 163.09 (d, J = 249.0 Hz), 159.91, 159.44, 128.98 (d, J = 8.5 Hz), 128.10 (d, J = 3.3 Hz), 115.63 (d, J = 21.9 Hz), 73.60, 68.68, 52.99, 46.00, 25.74 | null | [(165.21, None, None), (163.09, 'd', 249.0), (159.91, None, None), (159.44, None, None), (128.98, 'd', 8.5), (128.1, 'd', 3.3), (115.63, 'd', 21.9), (73.6, None, None), (68.68, None, None), (52.99, None, None), (46.0, None, None), (25.74, None, None)] | 15 | 12 | 12 |
10.1039_d2qo00167e | C12(C(=O)OC)CC(c3cccc(C)c3)(C1)n1c(=O)n(C)c(=O)n12 | 8 | 8 | [0.59981898 0.38437502 0.70696898 0.46015626] | [0.06627834 0.47031252 0.90359469 0.48359379] | 1H NMR | 400 MHz | CDCl3 | 7.30 (t, J = 7.4 Hz, 1H), 7.25-7.18 (m, 3H), 3.89 (s, 3H), 2.99 (s, 3H), 2.70-2.62 (m, 2H), 2.50-2.41 (m, 2H), 2.37 (s, 3H) | null | [('t', ['7.4Hz'], '1H', 7.3, 7.3), ('m', [], '3H', 7.25, 7.18), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 2.99, 2.99), ('m', [], '2H', 2.7, 2.62), ('m', [], '2H', 2.5, 2.41), ('s', [], '3H', 2.37, 2.37)] | 17 | 8 | 17 |
10.1039_d2qo00167e | C12(C(=O)OC)CC(c3cccc(C)c3)(C1)n1c(=O)n(C)c(=O)n12 | 8 | 8 | [0.59981898 0.38437502 0.70696898 0.46015626] | [0.06627834 0.47031252 0.90359469 0.48359379] | 13C NMR | 101 MHz | CDCl3 | 165.27, 159.93, 159.27, 138.07, 131.96, 129.97, 128.25, 127.46, 123.97, 74.13, 68.59, 52.81, 45.82, 25.58, 21.21 | null | [(165.27, None, None), (159.93, None, None), (159.27, None, None), (138.07, None, None), (131.96, None, None), (129.97, None, None), (128.25, None, None), (127.46, None, None), (123.97, None, None), (74.13, None, None), (68.59, None, None), (52.81, None, None), (45.82, None, None), (25.58, None, None), (21.21, None, No... | 16 | 15 | 15 |
10.1039_d2qo00167e | n1(C)c(=O)n2n(c1=O)C1(c3cccc(Cl)c3)CC2(C(=O)OC)C1 | 8 | 8 | [0.60423754 0.68671879 0.71359681 0.76640628] | [0.05633659 0.77734382 0.93783854 0.81015631] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.28 (m, 4H), 3.89 (s, 3H), 3.00 (s, 3H), 2.70-2.61 (m, 2H), 2.47-2.39 (m, 2H) | null | [('m', [], '4H', 7.44, 7.28), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.0, 3.0), ('m', [], '2H', 2.7, 2.61), ('m', [], '2H', 2.47, 2.39)] | 14 | 7 | 14 |
10.1039_d2qo00167e | n1(C)c(=O)n2n(c1=O)C1(c3cccc(Cl)c3)CC2(C(=O)OC)C1 | 8 | 8 | [0.60423754 0.68671879 0.71359681 0.76640628] | [0.05633659 0.77734382 0.93783854 0.81015631] | 13C NMR | 101 MHz | CDCl3 | 165.05, 159.82, 159.35, 134.40, 134.13, 129.80, 129.45, 127.24, 125.25, 73.35, 68.70, 52.97, 45.94, 25.73 | null | [(165.05, None, None), (159.82, None, None), (159.35, None, None), (134.4, None, None), (134.13, None, None), (129.8, None, None), (129.45, None, None), (127.24, None, None), (125.25, None, None), (73.35, None, None), (68.7, None, None), (52.97, None, None), (45.94, None, None), (25.73, None, None)] | 15 | 14 | 14 |
10.1039_d2qo00167e | COc1cccc(C23CC(C(=O)OC)(C2)n2c(=O)n(C)c(=O)n23)c1 | 9 | 9 | [0.59981898 0.13515626 0.70696898 0.21445313] | [0.05633659 0.22578126 0.93673386 0.25937502] | 1H NMR | 400 MHz | CDCl3 | 7.34 (t, J = 7.9 Hz, 1H), 7.02-6.92 (m, 3H), 3.92 (s, 3H), 3.82 (s, 3H), 3.03 (s, 3H), 2.71-2.62 (m, 2H), 2.51-2.41 (m, 2H) | null | [('t', ['7.9Hz'], '1H', 7.34, 7.34), ('m', [], '3H', 7.02, 6.92), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.03, 3.03), ('m', [], '2H', 2.71, 2.62), ('m', [], '2H', 2.51, 2.41)] | 17 | 8 | 17 |
10.1039_d2qo00167e | COc1cccc(C23CC(C(=O)OC)(C2)n2c(=O)n(C)c(=O)n23)c1 | 9 | 9 | [0.59981898 0.13515626 0.70696898 0.21445313] | [0.05633659 0.22578126 0.93673386 0.25937502] | 13C NMR | 101 MHz | CDCl3 | 165.40, 160.09, 159.63, 159.42, 133.61, 129.70, 119.26, 114.68, 112.95, 74.21, 68.74, 55.28, 53.06, 46.13, 25.82 | null | [(165.4, None, None), (160.09, None, None), (159.63, None, None), (159.42, None, None), (133.61, None, None), (129.7, None, None), (119.26, None, None), (114.68, None, None), (112.95, None, None), (74.21, None, None), (68.74, None, None), (55.28, None, None), (53.06, None, None), (46.13, None, None), (25.82, None, None... | 16 | 15 | 15 |
10.1039_d2qo00167e | C(=O)(OC)C12CC(c3ccccc3C)(C1)n1c(=O)n(C)c(=O)n12 | 9 | 9 | [0.59981898 0.45898441 0.70807361 0.52851567] | [0.05633659 0.56093751 0.93783854 0.61406253] | 1H NMR | 400 MHz | CDCl3 | 7.31 (t, J = 7.4 Hz, 1H), 7.21 (dd, J = 13.2, 7.1 Hz, 2H), 7.12 (d, J = 7.5 Hz, 1H), 3.91 (s, 3H), 3.00 (s, 3H), 2.69 (d, J = 7.2 Hz, 2H), 2.62 (brs, 2H), 2.48 (s, 3H) | null | [('t', ['7.4Hz'], '1H', 7.31, 7.31), ('dd', ['13.2Hz', '7.1Hz'], '2H', 7.21, 7.21), ('d', ['7.5Hz'], '1H', 7.12, 7.12), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.0, 3.0), ('d', ['7.2Hz'], '2H', 2.69, 2.69), ('brs', [], '2H', 2.62, 2.62), ('s', [], '3H', 2.48, 2.48)] | 17 | 8 | 17 |
10.1039_d2qo00167e | C(=O)(OC)C12CC(c3ccccc3C)(C1)n1c(=O)n(C)c(=O)n12 | 9 | 9 | [0.59981898 0.45898441 0.70807361 0.52851567] | [0.05633659 0.56093751 0.93783854 0.61406253] | 13C NMR | 101 MHz | CDCl3 | 165.37, 160.07, 158.92, 137.73, 131.19, 130.01, 129.56, 128.20, 125.73, 74.62, 68.24, 52.92, 45.85, 25.68, 19.85 | null | [(165.37, None, None), (160.07, None, None), (158.92, None, None), (137.73, None, None), (131.19, None, None), (130.01, None, None), (129.56, None, None), (128.2, None, None), (125.73, None, None), (74.62, None, None), (68.24, None, None), (52.92, None, None), (45.85, None, None), (25.68, None, None), (19.85, None, Non... | 16 | 15 | 15 |
10.1039_d2qo00167e | C(=O)(OCc1ccccc1)C12CC(C1)n1c(=O)n(C)c(=O)n12 | 9 | 9 | [0.59098189 0.74375006 0.69813185 0.79375003] | [0.05578427 0.81250007 0.81467128 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.28 (m, 5H), 5.29 (s, 2H), 4.63 (t, J = 2.0 Hz, 1H), 3.05 (s, 3H), 2.54-2.43 (m, 2H), 2.07-1.97 (m, 2H) | null | [('m', [], '5H', 7.47, 7.28), ('s', [], '2H', 5.29, 5.29), ('t', ['2.0Hz'], '1H', 4.63, 4.63), ('s', [], '3H', 3.05, 3.05), ('m', [], '2H', 2.54, 2.43), ('m', [], '2H', 2.07, 1.97)] | 15 | 7 | 15 |
10.1039_d2qo00167e | C(=O)(OCc1ccccc1)C12CC(C1)n1c(=O)n(C)c(=O)n12 | 9 | 9 | [0.59098189 0.74375006 0.69813185 0.79375003] | [0.05578427 0.81250007 0.81467128 0.82500003] | 13C NMR | 101 MHz | CDCl3 | 164.61, 160.56, 160.29, 134.67, 128.48, 128.42, 128.24, 71.57, 67.74, 59.56, 42.77, 25.80 | null | [(164.61, None, None), (160.56, None, None), (160.29, None, None), (134.67, None, None), (128.48, None, None), (128.42, None, None), (128.24, None, None), (71.57, None, None), (67.74, None, None), (59.56, None, None), (42.77, None, None), (25.8, None, None)] | 15 | 12 | 12 |
10.1039_d2qo00167e | n12c(=O)n(C)c(=O)n1C1(C(=O)OC)CC2(CO[Si](CC)(CC)CC)C1 | 10 | 10 | [0.57938316 0.43046878 0.69647488 0.48359379] | [0.05744123 0.49921879 0.93231534 0.53359376] | 1H NMR | 400 MHz | CDCl3 | 4.17 (s, 2H), 3.83 (s, 3H), 3.01 (s, 3H), 2.55-2.46 (m, 2H), 1.95-1.86 (m, 2H), 0.91 (t, J = 7.9 Hz, 9H), 0.58 (q, J = 7.9 Hz, 6H) | null | [('s', [], '2H', 4.17, 4.17), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 3.01, 3.01), ('m', [], '2H', 2.55, 2.46), ('m', [], '2H', 1.95, 1.86), ('t', ['7.9Hz'], '9H', 0.91, 0.91), ('q', ['7.9Hz'], '6H', 0.58, 0.58)] | 27 | 6 | 27 |
10.1039_d2qo00167e | n12c(=O)n(C)c(=O)n1C1(C(=O)OC)CC2(CO[Si](CC)(CC)CC)C1 | 10 | 10 | [0.57938316 0.43046878 0.69647488 0.48359379] | [0.05744123 0.49921879 0.93231534 0.53359376] | 13C NMR | 101 MHz | CDCl3 | 165.46, 160.04, 159.99, 73.68, 69.08, 58.54, 52.79, 42.88, 25.69, 6.53, 4.13 | null | [(165.46, None, None), (160.04, None, None), (159.99, None, None), (73.68, None, None), (69.08, None, None), (58.54, None, None), (52.79, None, None), (42.88, None, None), (25.69, None, None), (6.53, None, None), (4.13, None, None)] | 16 | 11 | 11 |
10.1039_d2qo00167e | O(CC12CC(C(=O)OC)(C1)n1c(=O)n(C)c(=O)n12)C(C)=O | 10 | 10 | [0.58435402 0.70937501 0.69481797 0.76250003] | [0.05633659 0.77812503 0.93894312 0.80937503] | 1H NMR | 400 MHz | CDCl3 | 4.73 (s, 2H), 3.87 (s, 3H), 3.06 (s, 3H), 2.51-2.42 (m, 2H), 2.11 (s, 3H), 2.11-2.01 (m, 2H) | null | [('s', [], '2H', 4.73, 4.73), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.06, 3.06), ('m', [], '2H', 2.51, 2.42), ('s', [], '3H', 2.11, 2.11), ('m', [], '2H', 2.11, 2.01)] | 15 | 5 | 15 |
10.1039_d2qo00167e | O(CC12CC(C(=O)OC)(C1)n1c(=O)n(C)c(=O)n12)C(C)=O | 10 | 10 | [0.58435402 0.70937501 0.69481797 0.76250003] | [0.05633659 0.77812503 0.93894312 0.80937503] | 13C NMR | 101 MHz | CDCl3 | 170.21, 165.06, 159.90, 159.77, 70.71, 69.28, 59.63, 53.03, 44.00, 25.90, 20.57 | null | [(170.21, None, None), (165.06, None, None), (159.9, None, None), (159.77, None, None), (70.71, None, None), (69.28, None, None), (59.63, None, None), (53.03, None, None), (44.0, None, None), (25.9, None, None), (20.57, None, None)] | 12 | 11 | 11 |
10.1039_d2qo00167e | Cn1c(=O)n2n(c1=O)C1(C(=O)OC)CC2(C(=O)OC)C1 | 11 | 11 | [0.58766796 0.44921879 0.69371329 0.50078128] | [0.05633659 0.51796876 0.87929265 0.53046879] | 1H NMR | 400 MHz | CDCl3 | 3.90 (s, 6H), 3.07 (s, 3H), 2.78-2.68 (m, 2H), 2.36-2.26 (m, 2H) | null | [('s', [], '6H', 3.9, 3.9), ('s', [], '3H', 3.07, 3.07), ('m', [], '2H', 2.78, 2.68), ('m', [], '2H', 2.36, 2.26)] | 13 | 3 | 13 |
10.1039_d2qo00167e | Cn1c(=O)n2n(c1=O)C1(C(=O)OC)CC2(C(=O)OC)C1 | 11 | 11 | [0.58766796 0.44921879 0.69371329 0.50078128] | [0.05633659 0.51796876 0.87929265 0.53046879] | 13C NMR | 101 MHz | CDCl3 | 164.48, 159.77, 68.95, 53.23, 45.04, 26.05 | null | [(164.48, None, None), (159.77, None, None), (68.95, None, None), (53.23, None, None), (45.04, None, None), (26.05, None, None)] | 11 | 6 | 6 |
10.1039_d2qo00167e | O(CC12CC(c3ccccc3)(C1)n1c(=O)n(C)c(=O)n12)[Si](C)(C)C(C)(C)C | 11 | 12 | [0.60976074 0.83125004 0.70917824 0.90937504] | [0.05965051 0.04482422 0.93783854 0.07656251] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.31 (m, 5H), 4.30 (s, 2H), 3.02 (s, 3H), 2.55-2.45 (m, 2H), 2.18-2.09 (m, 2H), 0.97 (t, J = 7.9 Hz, 9H), 0.64 (q, J = 7.9 Hz, 6H) | null | [('m', [], '5H', 7.57, 7.31), ('s', [], '2H', 4.3, 4.3), ('s', [], '3H', 3.02, 3.02), ('m', [], '2H', 2.55, 2.45), ('m', [], '2H', 2.18, 2.09), ('t', ['7.9Hz'], '9H', 0.97, 0.97), ('q', ['7.9Hz'], '6H', 0.64, 0.64)] | 29 | 8 | 29 |
10.1039_d2qo00167e | O(CC12CC(c3ccccc3)(C1)n1c(=O)n(C)c(=O)n12)[Si](C)(C)C(C)(C)C | 11 | 12 | [0.60976074 0.83125004 0.70917824 0.90937504] | [0.05965051 0.04482422 0.93783854 0.07656251] | 13C NMR | 101 MHz | CDCl3 | 160.23, 159.78, 133.41, 128.95, 128.41, 127.11, 74.24, 73.34, 59.03, 43.99, 25.63, 6.70, 4.30 | null | [(160.23, None, None), (159.78, None, None), (133.41, None, None), (128.95, None, None), (128.41, None, None), (127.11, None, None), (74.24, None, None), (73.34, None, None), (59.03, None, None), (43.99, None, None), (25.63, None, None), (6.7, None, None), (4.3, None, None)] | 20 | 14 | 13 |
10.1039_d2qo00167e | O(CC12CC(c3ccccc3)(C1)n1c(=O)n(C)c(=O)n12)C(C)=O | 12 | 12 | [0.6092084 0.27578126 0.70752127 0.35312502] | [0.05688891 0.36445313 0.87487414 0.37812501] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.38 (m, 5H), 4.82 (s, 2H), 3.03 (s, 3H), 2.45-2.36 (m, 2H), 2.30-2.21 (m, 2H), 2.13 (s, 3H) | null | [('m', [], '5H', 7.46, 7.38), ('s', [], '2H', 4.82, 4.82), ('s', [], '3H', 3.03, 3.03), ('m', [], '2H', 2.45, 2.36), ('m', [], '2H', 2.3, 2.21), ('s', [], '3H', 2.13, 2.13)] | 17 | 7 | 17 |
10.1039_d2qo00167e | O(CC12CC(c3ccccc3)(C1)n1c(=O)n(C)c(=O)n12)C(C)=O | 12 | 12 | [0.6092084 0.27578126 0.70752127 0.35312502] | [0.05688891 0.36445313 0.87487414 0.37812501] | 13C NMR | 101 MHz | CDCl3 | 170.35, 159.94, 159.52, 132.80, 129.15, 128.47, 127.02, 74.41, 70.22, 60.11, 44.99, 25.69, 20.64 | null | [(170.35, None, None), (159.94, None, None), (159.52, None, None), (132.8, None, None), (129.15, None, None), (128.47, None, None), (127.02, None, None), (74.41, None, None), (70.22, None, None), (60.11, None, None), (44.99, None, None), (25.69, None, None), (20.64, None, None)] | 16 | 13 | 13 |
10.1039_d2qo00167e | S(=O)(=O)(c1ccccc1)C12CC(C1)n1c(=O)n(C)c(=O)n12 | 12 | 12 | [0.60313291 0.57031254 0.70917824 0.62343751] | [0.05247035 0.65937504 0.94170471 0.77187501] | 1H NMR | 400 MHz | CDCl3 | 8.14 (d, J = 7.8 Hz, 2H), 7.71 (t, J = 7.5 Hz, 1H), 7.58 (t, J = 7.8 Hz, 2H), 4.75 (t, J = 2.0 Hz, 1H), 3.04 (s, 3H), 2.86-2.79 (m, 2H), 2.05-1.96 (m, 2H) | null | [('d', ['7.8Hz'], '2H', 8.14, 8.14), ('t', ['7.5Hz'], '1H', 7.71, 7.71), ('t', ['7.8Hz'], '2H', 7.58, 7.58), ('t', ['2.0Hz'], '1H', 4.75, 4.75), ('s', [], '3H', 3.04, 3.04), ('m', [], '2H', 2.86, 2.79), ('m', [], '2H', 2.05, 1.96)] | 13 | 6 | 13 |
10.1039_d2qo00167e | S(=O)(=O)(c1ccccc1)C12CC(C1)n1c(=O)n(C)c(=O)n12 | 12 | 12 | [0.60313291 0.57031254 0.70917824 0.62343751] | [0.05247035 0.65937504 0.94170471 0.77187501] | 13C NMR | 101 MHz | CDCl3 | 159.46, 157.59, 134.91, 134.84, 129.97, 129.09, 84.55, 57.58, 42.43, 26.13 | null | [(159.46, None, None), (157.59, None, None), (134.91, None, None), (134.84, None, None), (129.97, None, None), (129.09, None, None), (84.55, None, None), (57.58, None, None), (42.43, None, None), (26.13, None, None)] | 13 | 10 | 10 |
10.1039_d2qo00167e | S(=O)(=O)(c1ccccc1)C12CC(C1)n1c(=O)n(C)c(=O)n12 | 12 | 12 | [0.60313291 0.57031254 0.70917824 0.62343751] | [0.05247035 0.65937504 0.94170471 0.77187501] | 13C NMR | 101 MHz | CDCl3 | 159.46, 157.59, 134.91, 134.84, 129.97, 129.09, 84.55, 57.58, 42.43, 26.13 | null | [(159.46, None, None), (157.59, None, None), (134.91, None, None), (134.84, None, None), (129.97, None, None), (129.09, None, None), (84.55, None, None), (57.58, None, None), (42.43, None, None), (26.13, None, None)] | 13 | 10 | 10 |
10.1039_d2qo00167e | C(=O)(OC)C1(CC(=O)c2ccccc2)CN1c1ccccc1 | 15 | 15 | [0.57551694 0.41562502 0.69813185 0.45625001] | [0.05523195 0.52421878 0.94115247 0.66250001] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.88 (m, 2H), 7.61-7.52 (m, 1H), 7.45 (t, J = 7.7 Hz, 2H), 7.30-7.19 (m, 2H), 7.04-6.95 (m, 3H), 3.86 (d, J = 17.9 Hz, 1H), 3.59 (s, 3H), 3.06 (s, 1H), 2.99 (d, J = 17.9 Hz, 1H), 2.39 (s, 1H) | null | [('m', [], '2H', 7.95, 7.88), ('m', [], '1H', 7.61, 7.52), ('t', ['7.7Hz'], '2H', 7.45, 7.45), ('m', [], '2H', 7.3, 7.19), ('m', [], '3H', 7.04, 6.95), ('d', ['17.9Hz'], '1H', 3.86, 3.86), ('s', [], '3H', 3.59, 3.59), ('s', [], '1H', 3.06, 3.06), ('d', ['17.9Hz'], '1H', 2.99, 2.99), ('s', [], '1H', 2.39, 2.39)] | 17 | 9 | 17 |
10.1039_d2qo00167e | C(=O)(OC)C1(CC(=O)c2ccccc2)CN1c1ccccc1 | 15 | 15 | [0.57551694 0.41562502 0.69813185 0.45625001] | [0.05523195 0.52421878 0.94115247 0.66250001] | 13C NMR | 101 MHz | CDCl3 | 196.65, 169.87, 148.71, 136.30, 133.30, 128.87, 128.54, 127.90, 122.90, 120.30, 52.32, 42.58, 41.22, 37.45 | null | [(196.65, None, None), (169.87, None, None), (148.71, None, None), (136.3, None, None), (133.3, None, None), (128.87, None, None), (128.54, None, None), (127.9, None, None), (122.9, None, None), (120.3, None, None), (52.32, None, None), (42.58, None, None), (41.22, None, None), (37.45, None, None)] | 18 | 14 | 14 |
10.1039_d2qo00167e | c1(N2OC3(c4ccccc4)CC2(C(=O)OC)C3)ccccc1 | 15 | 15 | [0.59429578 0.73984381 0.67382982 0.78984378] | [0.05357499 0.80937503 0.93949546 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.43 (m, 2H), 7.46-7.36 (m, 3H), 7.35-7.27 (m, 2H), 7.23-7.16 (m, 2H), 7.15-7.06 (m, 1H), 3.86 (s, 3H), 2.72-2.62 (m, 2H), 2.62-2.53 (m, 2H) | null | [('m', [], '2H', 7.5, 7.43), ('m', [], '3H', 7.46, 7.36), ('m', [], '2H', 7.35, 7.27), ('m', [], '2H', 7.23, 7.16), ('m', [], '1H', 7.15, 7.06), ('s', [], '3H', 3.86, 3.86), ('m', [], '2H', 2.72, 2.62), ('m', [], '2H', 2.62, 2.53)] | 17 | 8 | 17 |
10.1039_d2qo00167e | c1(N2OC3(c4ccccc4)CC2(C(=O)OC)C3)ccccc1 | 15 | 15 | [0.59429578 0.73984381 0.67382982 0.78984378] | [0.05357499 0.80937503 0.93949546 0.90625007] | 13C NMR | 101 MHz | CDCl3 | 167.97, 149.50, 133.89, 129.00, 128.67, 128.54, 126.49, 124.48, 119.51, 87.56, 72.11, 52.52 45.59 | null | [(167.97, None, None), (52.52, None, None), (149.5, None, None), (133.89, None, None), (129.0, None, None), (128.67, None, None), (128.54, None, None), (126.49, None, None), (124.48, None, None), (119.51, None, None), (87.56, None, None), (72.11, None, None), (45.59, None, None)] | 18 | 13 | 13 |
10.1039_d2qo00167e | C(=O)(OC)C1(CC(=O)c2ccc(C)cc2)CN1c1ccccc1 | 16 | 16 | [0.56888912 0.27246096 0.70586436 0.3138672 ] | [0.05633659 0.34062503 0.56170895 0.35390626] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 7.8 Hz, 2H), 7.28-7.20 (m, 4H), 7.04-6.95 (m, 3H), 3.84 (d, J = 17.8 Hz, 1H), 3.58 (s, 3H), 3.06 (s, 1H), 2.96 (d, J = 17.8 Hz, 1H), 2.40 (s, 3H), 2.38 (s, 1H) | null | [('d', ['7.8Hz'], '2H', 7.81, 7.81), ('m', [], '4H', 7.28, 7.2), ('m', [], '3H', 7.04, 6.95), ('d', ['17.8Hz'], '1H', 3.84, 3.84), ('s', [], '3H', 3.58, 3.58), ('s', [], '1H', 3.06, 3.06), ('d', ['17.8Hz'], '1H', 2.96, 2.96), ('s', [], '3H', 2.4, 2.4), ('s', [], '1H', 2.38, 2.38)] | 19 | 9 | 19 |
10.1039_d2qo00167e | C(=O)(OC)C1(CC(=O)c2ccc(C)cc2)CN1c1ccccc1 | 16 | 16 | [0.56888912 0.27246096 0.70586436 0.3138672 ] | [0.05633659 0.34062503 0.56170895 0.35390626] | 13C NMR | 101 MHz | CDCl3 | 196.21, 169.84, 148.77, 144.08, 133.90, 129.16, 128.82, 127.99, 122.82, 120.27, 52.23, 42.65, 41.09, 37.41, 21.52 | null | [(196.21, None, None), (169.84, None, None), (148.77, None, None), (144.08, None, None), (133.9, None, None), (129.16, None, None), (128.82, None, None), (127.99, None, None), (122.82, None, None), (120.27, None, None), (52.23, None, None), (42.65, None, None), (41.09, None, None), (37.41, None, None), (21.52, None, No... | 19 | 15 | 15 |
10.1039_d2qo00167e | C1(CC(=O)c2ccc(F)cc2)(C(=O)OC)CN1c1ccccc1 | 16 | 16 | [0.56667981 0.56406252 0.70807361 0.60781255] | [0.05564619 0.63515626 0.6169409 0.64765629] | 1H NMR | 400 MHz | CDCl3 | 7.98-7.90 (m, 2H), 7.29-7.20 (m, 2H), 7.16-7.08 (m, 2H), 7.04-6.94 (m, 3H), 3.82 (d, J = 17.6 Hz, 1H), 3.58 (s, 3H), 3.06 (s, 1H), 2.96 (d, J = 17.8 Hz, 1H), 2.40 (s, 1H) | null | [('m', [], '2H', 7.98, 7.9), ('m', [], '2H', 7.29, 7.2), ('m', [], '2H', 7.16, 7.08), ('m', [], '3H', 7.04, 6.94), ('d', ['17.6Hz'], '1H', 3.82, 3.82), ('s', [], '3H', 3.58, 3.58), ('s', [], '1H', 3.06, 3.06), ('d', ['17.8Hz'], '1H', 2.96, 2.96), ('s', [], '1H', 2.4, 2.4)] | 16 | 8 | 16 |
10.1039_d2qo00167e | C1(CC(=O)c2ccc(F)cc2)(C(=O)OC)CN1c1ccccc1 | 16 | 16 | [0.56667981 0.56406252 0.70807361 0.60781255] | [0.05564619 0.63515626 0.6169409 0.64765629] | 13C NMR | 101 MHz | CDCl3 | 195.00, 169.76, 165.71 (d, J = 255.4 Hz), 148.57, 132.68 (d, J = 3.1 Hz), 130.50 (d, J = 9.4 Hz), 128.82, 122.87, 120.19, 115.60 (d, J = 21.9 Hz), 52.27, 42.48, 41.05, 37.37 | null | [(195.0, None, None), (169.76, None, None), (165.71, 'd', 255.4), (148.57, None, None), (132.68, 'd', 3.1), (130.5, 'd', 9.4), (128.82, None, None), (122.87, None, None), (120.19, None, None), (115.6, 'd', 21.9), (52.27, None, None), (42.48, None, None), (41.05, None, None), (37.37, None, None)] | 18 | 14 | 14 |
10.1039_d2qo00167e | C1(CC(=O)c2ccc(F)cc2)(C(=O)OC)CN1c1ccccc1 | 16 | 16 | [0.56667981 0.56406252 0.70807361 0.60781255] | [0.05564619 0.63515626 0.6169409 0.64765629] | 19F NMR | 376 MHz | CDCl3 | -104.52 | null | [(-104.52, None, None)] | 1 | 1 | 1 |
10.1039_d2qo00167e | C(=O)(OC)C1(CC(=O)c2cccc(C)c2)CN1c1ccccc1 | 17 | 17 | [0.56999374 0.05356446 0.70475968 0.09389649] | [0.05688891 0.12138673 0.56557518 0.134375 ] | 1H NMR | 400 MHz | CDCl3 | 7.73 (s, 1H), 7.70 (d, J = 7.4 Hz, 1H), 7.34 (dt, J = 14.9, 7.5 Hz, 2H), 7.24 (t, J = 7.7 Hz, 2H), 7.04-6.95 (m, 3H), 3.83 (d, J = 17.9 Hz, 1H), 3.58 (s, 3H), 3.05 (s, 1H), 3.00 (d, J = 17.8 Hz, 1H), 2.39 (s, 3H), 2.38 (s, 1H) | null | [('s', [], '1H', 7.73, 7.73), ('d', ['7.4Hz'], '1H', 7.7, 7.7), ('dt', ['14.9Hz', '7.5Hz'], '2H', 7.34, 7.34), ('t', ['7.7Hz'], '2H', 7.24, 7.24), ('m', [], '3H', 7.04, 6.95), ('d', ['17.9Hz'], '1H', 3.83, 3.83), ('s', [], '3H', 3.58, 3.58), ('s', [], '1H', 3.05, 3.05), ('d', ['17.8Hz'], '1H', 3.0, 3.0), ('s', [], '3H'... | 19 | 11 | 19 |
10.1039_d2qo00167e | C(=O)(OC)C1(CC(=O)c2cccc(C)c2)CN1c1ccccc1 | 17 | 17 | [0.56999374 0.05356446 0.70475968 0.09389649] | [0.05688891 0.12138673 0.56557518 0.134375 ] | 13C NMR | 101 MHz | CDCl3 | 196.46, 169.48, 148.36, 137.95, 135.95, 133.69, 128.50, 128.05, 128.02, 124.76, 122.50, 119.93, 51.97, 42.23, 40.92, 37.11, 20.90 | null | [(196.46, None, None), (169.48, None, None), (148.36, None, None), (137.95, None, None), (135.95, None, None), (133.69, None, None), (128.5, None, None), (128.05, None, None), (128.02, None, None), (124.76, None, None), (122.5, None, None), (119.93, None, None), (51.97, None, None), (42.23, None, None), (40.92, None, N... | 19 | 17 | 17 |
10.1039_d2qo00167e | C1(CC(=O)c2cccc(Cl)c2)(C(=O)OC)CN1c1ccccc1 | 17 | 17 | [0.56447055 0.3152344 0.70807361 0.35507815] | [0.05633659 0.40390627 0.93673386 0.45703129] | 1H NMR | 400 MHz | CDCl3 | 7.89 (t, J = 1.8 Hz, 1H), 7.78 (dt, J = 7.9, 1.3 Hz, 1H), 7.57-7.50 (m, 1H), 7.40 (t, J = 7.9 Hz, 1H), 7.29-7.22 (m, 2H), 7.03-6.94 (m, 3H), 3.78 (d, J = 18.0 Hz, 1H), 3.58 (s, 3H), 3.05 (s, 1H), 2.99 (d, J = 17.9 Hz, 1H), 2.40 (s, 1H) | null | [('t', ['1.8Hz'], '1H', 7.89, 7.89), ('dt', ['7.9Hz', '1.3Hz'], '1H', 7.78, 7.78), ('m', [], '1H', 7.57, 7.5), ('t', ['7.9Hz'], '1H', 7.4, 7.4), ('m', [], '2H', 7.29, 7.22), ('m', [], '3H', 7.03, 6.94), ('d', ['18.0Hz'], '1H', 3.78, 3.78), ('s', [], '3H', 3.58, 3.58), ('s', [], '1H', 3.05, 3.05), ('d', ['17.9Hz'], '1H'... | 16 | 10 | 16 |
10.1039_d2qo00167e | C1(CC(=O)c2cccc(Cl)c2)(C(=O)OC)CN1c1ccccc1 | 17 | 17 | [0.56447055 0.3152344 0.70807361 0.35507815] | [0.05633659 0.40390627 0.93673386 0.45703129] | 13C NMR | 101 MHz | CDCl3 | 195.41, 169.69, 148.53, 137.78, 134.85, 133.17, 129.85, 128.86, 127.98, 125.96, 122.94, 120.20, 52.32, 42.41, 41.26, 37.41 | null | [(195.41, None, None), (169.69, None, None), (148.53, None, None), (137.78, None, None), (134.85, None, None), (133.17, None, None), (129.85, None, None), (128.86, None, None), (127.98, None, None), (125.96, None, None), (122.94, None, None), (120.2, None, None), (52.32, None, None), (42.41, None, None), (41.26, None, ... | 18 | 16 | 16 |
10.1039_d2qo00167e | C1(CC(=O)c2ccccc2)(C(=O)OC)CN1c1ccc2ccccc2c1 | 17 | 17 | [0.55011022 0.61015628 0.70696898 0.67109379] | [0.05633659 0.68593751 0.62412106 0.69843754] | 1H NMR | 400 MHz | CDCl3 | 7.92-7.85 (m, 2H), 7.78-7.68 (m, 3H), 7.58-7.49 (m, 1H), 7.46-7.38 (m, 3H), 7.38-7.30 (m, 1H), 7.31-7.22 (m, 2H), 3.87 (d, J = 17.9 Hz, 1H), 3.59 (s, 3H), 3.17 (s, 1H), 3.02 (d, J = 17.9 Hz, 1H), 2.50 (s, 1H) | null | [('m', [], '2H', 7.92, 7.85), ('m', [], '3H', 7.78, 7.68), ('m', [], '1H', 7.58, 7.49), ('m', [], '3H', 7.46, 7.38), ('m', [], '1H', 7.38, 7.3), ('m', [], '2H', 7.31, 7.22), ('d', ['17.9Hz'], '1H', 3.87, 3.87), ('s', [], '3H', 3.59, 3.59), ('s', [], '1H', 3.17, 3.17), ('d', ['17.9Hz'], '1H', 3.02, 3.02), ('s', [], '1H'... | 19 | 13 | 19 |
10.1039_d2qo00167e | C1(CC(=O)c2ccccc2)(C(=O)OC)CN1c1ccc2ccccc2c1 | 17 | 17 | [0.55011022 0.61015628 0.70696898 0.67109379] | [0.05633659 0.68593751 0.62412106 0.69843754] | 13C NMR | 101 MHz | CDCl3 | 196.70, 170.07, 146.59, 136.32, 134.04, 133.37, 130.30, 128.87, 128.59, 127.95, 127.68, 126.87, 126.34, 124.33, 121.59, 115.93, 52.48, 42.73, 41.09, 37.71 | null | [(196.7, None, None), (170.07, None, None), (146.59, None, None), (136.32, None, None), (134.04, None, None), (133.37, None, None), (130.3, None, None), (128.87, None, None), (128.59, None, None), (127.95, None, None), (127.68, None, None), (126.87, None, None), (126.34, None, None), (124.33, None, None), (121.59, None... | 22 | 20 | 20 |
10.1039_d2qo00167e | C(=O)(OC)[C@]12C[C@@](c3ccccc3)(C1)ON2c1ncccc1C | 18 | 18 | [0.57441231 0.34726565 0.67603907 0.42226564] | [0.05688891 0.43359379 0.81190969 0.44609378] | 1H NMR | 400 MHz | CDCl3 | 7.51 (t, J = 7.8 Hz, 1H), 7.45-7.34 (m, 5H), 7.04 (d, J = 8.2 Hz, 1H), 6.78 (d, J = 7.5 Hz, 1H), 3.89 (s, 3H), 2.64-2.56 (m, 2H), 2.46-2.40 (m, 2H), 2.38 (s, 3H) | null | [('t', ['7.8Hz'], '1H', 7.51, 7.51), ('m', [], '5H', 7.45, 7.34), ('d', ['8.2Hz'], '1H', 7.04, 7.04), ('d', ['7.5Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 3.89, 3.89), ('m', [], '2H', 2.64, 2.56), ('m', [], '2H', 2.46, 2.4), ('s', [], '3H', 2.38, 2.38)] | 18 | 10 | 18 |
10.1039_d2qo00167e | C(=O)(OC)[C@]12C[C@@](c3ccccc3)(C1)ON2c1ncccc1C | 18 | 18 | [0.57441231 0.34726565 0.67603907 0.42226564] | [0.05688891 0.43359379 0.81190969 0.44609378] | 13C NMR | 101 MHz | CDCl3 | 168.36, 161.71, 155.88, 137.82, 133.94, 128.99, 128.49, 126.47, 117.94, 111.03, 88.91, 70.17, 52.22, 45.83, 23.91 | null | [(168.36, None, None), (161.71, None, None), (155.88, None, None), (137.82, None, None), (133.94, None, None), (128.99, None, None), (128.49, None, None), (126.47, None, None), (117.94, None, None), (111.03, None, None), (88.91, None, None), (70.17, None, None), (52.22, None, None), (45.83, None, None), (23.91, None, N... | 18 | 16 | 15 |
10.1039_d2qo00167e | Cc1ccc([C@]23C[C@@](C(=O)OC)(C2)N(c2ncccc2C)O3)cc1 | 18 | 18 | [0.57662157 0.640625 0.68045764 0.72812506] | [0.05578427 0.75859378 0.93949546 0.89453132] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.47 (m, 1H), 7.35-7.29 (m, 2H), 7.21 (d, J = 7.6 Hz, 2H), 7.03 (d, J = 8.2 Hz, 1H), 6.77 (d, J = 7.4 Hz, 1H), 3.89 (s, 3H), 2.61-2.53 (m, 2H), 2.46-2.37 (m, 2H), 2.38 (s, 3H), 2.37 (s, 3H) | null | [('m', [], '1H', 7.53, 7.47), ('m', [], '2H', 7.35, 7.29), ('d', ['7.6Hz'], '2H', 7.21, 7.21), ('d', ['8.2Hz'], '1H', 7.03, 7.03), ('d', ['7.4Hz'], '1H', 6.77, 6.77), ('s', [], '3H', 3.89, 3.89), ('m', [], '2H', 2.61, 2.53), ('m', [], '2H', 2.46, 2.37), ('s', [], '3H', 2.38, 2.38), ('s', [], '3H', 2.37, 2.37)] | 20 | 10 | 20 |
10.1039_d2qo00167e | Cc1ccc([C@]23C[C@@](C(=O)OC)(C2)N(c2ncccc2C)O3)cc1 | 18 | 18 | [0.57662157 0.640625 0.68045764 0.72812506] | [0.05578427 0.75859378 0.93949546 0.89453132] | 13C NMR | 101 MHz | CDCl3 | 168.47, 161.79, 155.88, 138.99, 137.82, 130.98, 129.18, 126.44, 117.90, 111.05, 88.90, 70.19, 52.24, 45.79, 23.94, 21.27 | null | [(168.47, None, None), (161.79, None, None), (155.88, None, None), (138.99, None, None), (137.82, None, None), (130.98, None, None), (129.18, None, None), (126.44, None, None), (117.9, None, None), (111.05, None, None), (88.9, None, None), (70.19, None, None), (52.24, None, None), (45.79, None, None), (23.94, None, Non... | 19 | 17 | 16 |
10.1039_d2qo00167e | C(=O)(OC)[C@]12C[C@](c3ccc(F)cc3)(C1)ON2c1ncccc1C | 19 | 19 | [0.57827854 0.08417969 0.68100998 0.17363282] | [0.05633659 0.2046875 0.94225705 0.37578128] | 1H NMR | 400 MHz | CDCl3 | 7.51 (t, J = 7.8 Hz, 1H), 7.43-7.37 (m, 2H), 7.11-7.04 (m, 2H), 7.01 (d, J = 8.1 Hz, 1H), 6.78 (d, J = 7.4 Hz, 1H), 3.88 (s, 3H), 2.62-2.54 (m, 2H), 2.46-2.37 (m, 2H), 2.38 (s, 3H) | null | [('t', ['7.8Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.43, 7.37), ('m', [], '2H', 7.11, 7.04), ('d', ['8.1Hz'], '1H', 7.01, 7.01), ('d', ['7.4Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 3.88, 3.88), ('m', [], '2H', 2.62, 2.54), ('m', [], '2H', 2.46, 2.37), ('s', [], '3H', 2.38, 2.38)] | 17 | 9 | 17 |
10.1039_d2qo00167e | C(=O)(OC)[C@]12C[C@](c3ccc(F)cc3)(C1)ON2c1ncccc1C | 19 | 19 | [0.57827854 0.08417969 0.68100998 0.17363282] | [0.05633659 0.2046875 0.94225705 0.37578128] | 13C NMR | 101 MHz | CDCl3 | 168.22, 163.03 (d, J = 248.0 Hz), 161.57, 155.92, 137.86, 129.87 (d, J = 3.2 Hz), 128.43 (d, J = 8.5 Hz), 118.03, 115.51 (d, J = 21.8 Hz), 111.03, 88.34, 70.11, 52.25, 45.83, 23.90 | null | [(168.22, None, None), (163.03, 'd', 248.0), (161.57, None, None), (155.92, None, None), (137.86, None, None), (129.87, 'd', 3.2), (128.43, 'd', 8.5), (118.03, None, None), (115.51, 'd', 21.8), (111.03, None, None), (88.34, None, None), (70.11, None, None), (52.25, None, None), (45.83, None, None), (23.9, None, None)] | 18 | 16 | 15 |
10.1039_d2qo00167e | C(=O)(OC)[C@]12C[C@](c3ccc(F)cc3)(C1)ON2c1ncccc1C | 19 | 19 | [0.57827854 0.08417969 0.68100998 0.17363282] | [0.05633659 0.2046875 0.94225705 0.37578128] | 19F NMR | 376 MHz | CDCl3 | -112.05 | null | [(-112.05, None, None)] | 1 | 1 | 1 |
10.1039_d2qo00167e | C(=O)(OC)[C@]12C[C@](c3cccc(C)c3)(C1)ON2c1ncccc1C | 19 | 19 | [0.57330763 0.41015629 0.67603907 0.49140629] | [0.05523195 0.52265629 0.93894312 0.67109379] | 1H NMR | 400 MHz | CDCl3 | 7.51 (t, J = 7.8 Hz, 1H), 7.33-7.15 (m, 4H), 7.04 (d, J = 8.1 Hz, 1H), 6.78 (d, J = 7.4 Hz, 1H), 3.89 (s, 3H), 2.62-2.53 (m, 2H), 2.46-2.38 (m, 2H), 2.38 (s, 3H), 2.37 (s, 3H) | null | [('t', ['7.8Hz'], '1H', 7.51, 7.51), ('m', [], '4H', 7.33, 7.15), ('d', ['8.1Hz'], '1H', 7.04, 7.04), ('d', ['7.4Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 3.89, 3.89), ('m', [], '2H', 2.62, 2.53), ('m', [], '2H', 2.46, 2.38), ('s', [], '3H', 2.38, 2.38), ('s', [], '3H', 2.37, 2.37)] | 20 | 12 | 20 |
10.1039_d2qo00167e | C(=O)(OC)[C@]12C[C@](c3cccc(C)c3)(C1)ON2c1ncccc1C | 19 | 19 | [0.57330763 0.41015629 0.67603907 0.49140629] | [0.05523195 0.52265629 0.93894312 0.67109379] | 13C NMR | 101 MHz | CDCl3 | 168.44, 161.75, 155.89, 138.28, 137.83, 133.83, 129.78, 128.43, 127.10, 123.55, 117.93, 111.06, 88.97, 70.18, 52.24, 45.82, 23.93, 21.34 | null | [(168.44, None, None), (161.75, None, None), (155.89, None, None), (138.28, None, None), (137.83, None, None), (133.83, None, None), (129.78, None, None), (128.43, None, None), (127.1, None, None), (123.55, None, None), (117.93, None, None), (111.06, None, None), (88.97, None, None), (70.18, None, None), (52.24, None, ... | 19 | 19 | 18 |
10.1039_d2qo00167e | C(=O)(OC)[C@]12C[C@](c3cccc(Cl)c3)(C1)ON2c1ncccc1C | 19 | 19 | [0.57330763 0.70390628 0.67603907 0.78828129] | [0.05688891 0.82031257 0.93783854 0.87343751] | 1H NMR | 400 MHz | CDCl3 | 7.52 (t, J = 7.8 Hz, 1H), 7.45-7.39 (m, 1H), 7.37-7.28 (m, 3H), 7.02 (d, J = 8.1 Hz, 1H), 6.79 (d, J = 7.4 Hz, 1H), 3.88 (s, 3H), 2.65-2.54 (m, 2H), 2.45-2.35 (m, 2H), 2.38 (s, 3H) | null | [('t', ['7.8Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.45, 7.39), ('m', [], '3H', 7.37, 7.28), ('d', ['8.1Hz'], '1H', 7.02, 7.02), ('d', ['7.4Hz'], '1H', 6.79, 6.79), ('s', [], '3H', 3.88, 3.88), ('m', [], '2H', 2.65, 2.54), ('m', [], '2H', 2.45, 2.35), ('s', [], '3H', 2.38, 2.38)] | 17 | 11 | 17 |
10.1039_d2qo00167e | C(=O)(OC)[C@]12C[C@](c3cccc(Cl)c3)(C1)ON2c1ncccc1C | 19 | 19 | [0.57330763 0.70390628 0.67603907 0.78828129] | [0.05688891 0.82031257 0.93783854 0.87343751] | 13C NMR | 101 MHz | CDCl3 | 168.08, 161.46, 155.94, 137.90, 135.92, 134.49, 129.84, 129.11, 126.73, 124.63, 118.11, 111.06, 88.16, 70.13, 52.27, 45.97, 23.89 | null | [(168.08, None, None), (161.46, None, None), (155.94, None, None), (137.9, None, None), (135.92, None, None), (134.49, None, None), (129.84, None, None), (129.11, None, None), (126.73, None, None), (124.63, None, None), (118.11, None, None), (111.06, None, None), (88.16, None, None), (70.13, None, None), (52.27, None, ... | 18 | 18 | 17 |
10.1039_d2qo00167e | Cn1c(=O)n2n(c1=O)C1(c3ccccc3)CC2(CO)C1 | 21 | 21 | [0.54458703 0.62890625 0.65284167 0.69765626] | [0.05578427 0.73281251 0.93949546 0.80703126] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.35 (m, 5H), 4.18 (d, J = 2.4 Hz, 2H), 3.67 (t, J = 2.4 Hz, 1H), 3.04 (s, 3H), 2.36-2.29 (m, 4H) | null | [('m', [], '5H', 7.54, 7.35), ('d', ['2.4Hz'], '2H', 4.18, 4.18), ('t', ['2.4Hz'], '1H', 3.67, 3.67), ('s', [], '3H', 3.04, 3.04), ('m', [], '4H', 2.36, 2.29)] | 15 | 7 | 15 |
10.1039_d2qo00167e | Cn1c(=O)n2n(c1=O)C1(c3ccccc3)CC2(CO)C1 | 21 | 21 | [0.54458703 0.62890625 0.65284167 0.69765626] | [0.05578427 0.73281251 0.93949546 0.80703126] | 13C NMR | 101 MHz | CDCl3 | 161.31, 159.08, 132.75, 129.13, 128.45, 126.98, 74.46, 72.70, 60.39, 44.97, 25.80 | null | [(161.31, None, None), (159.08, None, None), (132.75, None, None), (129.13, None, None), (128.45, None, None), (126.98, None, None), (74.46, None, None), (72.7, None, None), (60.39, None, None), (44.97, None, None), (25.8, None, None)] | 14 | 11 | 11 |
10.1039_d2qo00167e | N(C(=O)c1ccccc1)[C@]1(CO)C[C@@](NC(=O)c2ccccc2)(c2ccccc2)C1 | 22 | 22 | [0.66388806 0.05820313 0.77656121 0.10488282] | [0.05688891 0.15917969 0.93673386 0.19355469] | 1H NMR | 400 MHz | CDCl3 | 7.69 (d, J = 7.1 Hz, 2H), 7.32-7.17 (m, 3H), 7.15-6.89 (m, 8H), 6.81 (t, J = 7.6 Hz, 2H), 4.86 (t, J = 7.0 Hz, 1H), 4.31 (d, J = 5.5 Hz, 2H), 2.77 (d, J = 5.4 Hz, 2H), 2.23 (d, J = 3.0 Hz, 2H) | null | [('d', ['7.1Hz'], '2H', 7.69, 7.69), ('m', [], '3H', 7.32, 7.17), ('m', [], '8H', 7.15, 6.89), ('t', ['7.6Hz'], '2H', 6.81, 6.81), ('t', ['7.0Hz'], '1H', 4.86, 4.86), ('d', ['5.5Hz'], '2H', 4.31, 4.31), ('d', ['5.4Hz'], '2H', 2.77, 2.77), ('d', ['3.0Hz'], '2H', 2.23, 2.23)] | 24 | 15 | 22 |
10.1039_d2qo00167e | N(C(=O)c1ccccc1)[C@]1(CO)C[C@@](NC(=O)c2ccccc2)(c2ccccc2)C1 | 22 | 22 | [0.66388806 0.05820313 0.77656121 0.10488282] | [0.05688891 0.15917969 0.93673386 0.19355469] | 13C NMR | 101 MHz | CDCl3 | 177.14, 170.46, 136.02, 134.59, 134.13, 131.55, 130.10, 129.00, 128.57, 128.02, 127.76, 127.69, 127.26, 127.16, 77.20, 75.32, 72.96, 60.92 | null | [(177.14, None, None), (170.46, None, None), (136.02, None, None), (134.59, None, None), (134.13, None, None), (131.55, None, None), (130.1, None, None), (129.0, None, None), (128.57, None, None), (128.02, None, None), (127.76, None, None), (127.69, None, None), (127.26, None, None), (127.16, None, None), (77.2, None, ... | 25 | 19 | 18 |
10.1039_d2qo00167e | Cn1c(=O)n2n(c1=O)C1(CO)CC2C1 | 22 | 22 | [0.54458703 0.50781254 0.65063236 0.55781254] | [0.05744123 0.58046876 0.82129911 0.59296879] | 1H NMR | 400 MHz | CDCl3 | 4.69 (t, J = 1.9 Hz, 1H), 4.10 (s, 2H), 3.55 (brs, 1H), 3.07 (s, 3H), 2.21-2.10 (m, 2H), 1.86-1.77 (m, 2H) | null | [('t', ['1.9Hz'], '1H', 4.69, 4.69), ('s', [], '2H', 4.1, 4.1), ('brs', [], '1H', 3.55, 3.55), ('s', [], '3H', 3.07, 3.07), ('m', [], '2H', 2.21, 2.1), ('m', [], '2H', 1.86, 1.77)] | 11 | 5 | 11 |
10.1039_d2qo00167e | Cn1c(=O)n2n(c1=O)C1(CO)CC2C1 | 22 | 22 | [0.54458703 0.50781254 0.65063236 0.55781254] | [0.05744123 0.58046876 0.82129911 0.59296879] | 13C NMR | 101 MHz | CDCl3 | 161.76, 160.25, 76.00, 60.21, 59.77, 41.63, 25.89 | null | [(161.76, None, None), (160.25, None, None), (76.0, None, None), (60.21, None, None), (59.77, None, None), (41.63, None, None), (25.89, None, None)] | 8 | 7 | 7 |
10.1039_d2qo00167e | c1([C@]2(O)C[C@@](Nc3ccccc3)(C(=O)OC)C2)ccccc1 | 23 | 23 | [0.56391821 0.40859376 0.66664965 0.45078127] | [0.05578427 0.49375002 0.93949546 0.6328125 ] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.46 (m, 2H), 7.43-7.35 (m, 2H), 7.33-7.25 (m, 1H), 7.25-7.17 (m, 2H), 6.88-6.80 (m, 1H), 6.61-6.54 (m, 2H), 4.67 (brs, 1H), 3.66 (s, 3H), 3.36-3.28 (m, 2H), 3.24 (brs, 1H), 2.59-2.53 (m, 2H) | null | [('m', [], '2H', 7.53, 7.46), ('m', [], '2H', 7.43, 7.35), ('m', [], '1H', 7.33, 7.25), ('m', [], '2H', 7.25, 7.17), ('m', [], '1H', 6.88, 6.8), ('m', [], '2H', 6.61, 6.54), ('brs', [], '1H', 4.67, 4.67), ('s', [], '3H', 3.66, 3.66), ('m', [], '2H', 3.36, 3.28), ('brs', [], '1H', 3.24, 3.24), ('m', [], '2H', 2.59, 2.53... | 19 | 11 | 19 |
10.1039_d2qo00167e | c1([C@]2(O)C[C@@](Nc3ccccc3)(C(=O)OC)C2)ccccc1 | 23 | 23 | [0.56391821 0.40859376 0.66664965 0.45078127] | [0.05578427 0.49375002 0.93949546 0.6328125 ] | 13C NMR | 101 MHz | CDCl3 | 174.71, 145.00, 144.65, 129.30, 128.44, 127.51, 124.88, 119.59, 114.79, 73.70, 55.42, 52.61, 46.07 | null | [(174.71, None, None), (145.0, None, None), (144.65, None, None), (129.3, None, None), (128.44, None, None), (127.51, None, None), (124.88, None, None), (119.59, None, None), (114.79, None, None), (73.7, None, None), (55.42, None, None), (52.61, None, None), (46.07, None, None)] | 18 | 14 | 13 |
10.1039_d2qo00167e | C(=O)(OC)[C@]1(Nc2cccc(C)n2)C[C@](O)(c2ccccc2)C1 | 23 | 23 | [0.55563342 0.67968757 0.67493444 0.72500001] | [0.05688891 0.74531254 0.94115247 0.88203129] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.60 (m, 2H), 7.43-7.31 (m, 3H), 7.32-7.25 (m, 1H), 6.51 (d, J = 7.2 Hz, 1H), 6.33 (d, J = 8.3 Hz, 1H), 5.76 (brs, 1H), 3.76 (s, 3H), 3.43-3.33 (m, 2H), 3.16-3.08 (m, 2H), 2.44 (s, 3H), 1.68 (brs, 1H) | null | [('m', [], '2H', 7.67, 7.6), ('m', [], '3H', 7.43, 7.31), ('m', [], '1H', 7.32, 7.25), ('d', ['7.2Hz'], '1H', 6.51, 6.51), ('d', ['8.3Hz'], '1H', 6.33, 6.33), ('brs', [], '1H', 5.76, 5.76), ('s', [], '3H', 3.76, 3.76), ('m', [], '2H', 3.43, 3.33), ('m', [], '2H', 3.16, 3.08), ('s', [], '3H', 2.44, 2.44), ('brs', [], '1... | 20 | 12 | 20 |
10.1039_d2qo00167e | C(=O)(OC)[C@]1(Nc2cccc(C)n2)C[C@](O)(c2ccccc2)C1 | 23 | 23 | [0.55563342 0.67968757 0.67493444 0.72500001] | [0.05688891 0.74531254 0.94115247 0.88203129] | 13C NMR | 101 MHz | CDCl3 | 175.84, 155.81, 155.57, 145.41, 138.01, 128.17, 126.98, 125.25, 112.78, 107.89, 71.14, 53.23, 52.90, 47.46, 23.49 | null | [(175.84, None, None), (155.81, None, None), (155.57, None, None), (145.41, None, None), (138.01, None, None), (128.17, None, None), (126.98, None, None), (125.25, None, None), (112.78, None, None), (107.89, None, None), (71.14, None, None), (53.23, None, None), (52.9, None, None), (47.46, None, None), (23.49, None, No... | 18 | 16 | 15 |
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