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_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(Br)c2)ccccc1 | 13 | 13 | [0.15078323 0.09335938 0.29714789 0.20664063] | [0.14802163 0.24843751 0.85278131 0.51484379] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 7.6 Hz, 2H), 7.60 (t, J = 6.8 Hz, 1H), 7.50-7.47 (m, 3H), 7.40 (d, J = 7.6 Hz, 1H), 7.24 (t, J = 10.4 Hz, 2H), 7.19 (t, J = 7.2 Hz, 1H), 7.12-7.09 (m, 2H), 6.97 (d, J = 7.2 Hz, 1H), 6.14 (d, J = 7.6 Hz, 1H), 5.68 (s, 1H), 5.56 (d, J = 7.2 Hz, 1H), 4.92 (d, J = 17.6 Hz, 1H), 4.50 (d, J = 17.4 Hz, 1H) | null | [('d', ['7.6Hz'], '2H', 7.99, 7.99), ('t', ['6.8Hz'], '1H', 7.6, 7.6), ('m', [], '3H', 7.5, 7.47), ('d', ['7.6Hz'], '1H', 7.4, 7.4), ('t', ['10.4Hz'], '2H', 7.24, 7.24), ('t', ['7.2Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 7.12, 7.09), ('d', ['7.2Hz'], '1H', 6.97, 6.97), ('d', ['7.6Hz'], '1H', 6.14, 6.14), ('s', [], '1H... | 18 | 15 | 18 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccc(Br)c2)ccccc1 | 13 | 13 | [0.15078323 0.09335938 0.29714789 0.20664063] | [0.14802163 0.24843751 0.85278131 0.51484379] | 13C NMR | 101 MHz | CDCl3 | 195.23, 136.63, 135.21, 134.48, 133.69, 131.99, 131.50, 130.32, 129.59, 128.82, 128.14, 127.91, 127.16, 125.83, 125.57, 124.43, 123.49, 121.93, 100.43, 88.02, 84.75, 58.22, 52.89 | null | [(195.23, None, None), (136.63, None, None), (135.21, None, None), (134.48, None, None), (133.69, None, None), (131.99, None, None), (131.5, None, None), (130.32, None, None), (129.59, None, None), (128.82, None, None), (128.14, None, None), (127.91, None, None), (127.16, None, None), (125.83, None, None), (125.57, Non... | 25 | 23 | 23 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc3ccccc3c2)ccccc1 | 14 | 14 | [0.15133554 0.08808594 0.3032234 0.19394532] | [0.1474693 0.23203125 0.84836274 0.55000004] | 1H NMR | 600 MHz | CDCl3 | 8.01 (d, J = 7.2 Hz, 2H), 7.85 (s, 1H), 7.78-7.76 (m, 1H), 7.72-7.70 (m, 2H), 7.59 (t, J = 7.2 Hz, 1H), 7.48-7.45 (m, 4H), 7.39 (dd, J = 8.4, 1.8 Hz, 1H), 7.33 (d, J = 7.2 Hz, 1H), 7.19 (td, J = 7.2, 1.2 Hz, 1H), 7.12 (td, J = 7.2, 1.2 Hz, 1H), 6.98 (dd, J = 7.2, 1.2 Hz, 1H), 6.18 (d, J = 7.8 Hz, 1H), 5.75 (s, 1H), 5.5... | null | [('d', ['7.2Hz'], '2H', 8.01, 8.01), ('s', [], '1H', 7.85, 7.85), ('m', [], '1H', 7.78, 7.76), ('m', [], '2H', 7.72, 7.7), ('t', ['7.2Hz'], '1H', 7.59, 7.59), ('m', [], '4H', 7.48, 7.45), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.39, 7.39), ('d', ['7.2Hz'], '1H', 7.33, 7.33), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.19, 7.19), ('td... | 21 | 18 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccc3ccccc3c2)ccccc1 | 14 | 14 | [0.15133554 0.08808594 0.3032234 0.19394532] | [0.1474693 0.23203125 0.84836274 0.55000004] | 13C NMR | 151 MHz | CDCl3 | 195.50, 136.83, 135.42, 133.61, 132.81, 132.17, 131.78, 128.82, 128.46, 128.07, 128.00, 127.83, 127.69, 127.66, 126.69, 126.50, 125.92, 125.56, 123.43, 119.80, 100.46, 86.89, 86.83, 58.28, 53.14 | null | [(195.5, None, None), (136.83, None, None), (135.42, None, None), (133.61, None, None), (132.81, None, None), (132.17, None, None), (131.78, None, None), (128.82, None, None), (128.46, None, None), (128.07, None, None), (128.0, None, None), (127.83, None, None), (127.69, None, None), (127.66, None, None), (126.69, None... | 29 | 27 | 25 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccs2)ccccc1 | 15 | 15 | [0.15133554 0.08779297 0.30791814 0.19404298] | [0.1474693 0.24023439 0.85167668 0.53164064] | 1H NMR | 600 MHz | CDCl3 | 7.98 (dd, J = 7.8, 1.2 Hz, 2H), 7.60-7.57 (m, 1H), 7.47 (t, J = 7.8 Hz, 2H), 7.24 (d, J = 6.6 Hz, 1H), 7.20-7.16 (m, 2H), 7.12 (dd, J = 3.6, 1.2 Hz, 1H), 7.09 (td, J = 7.2, 1.2 Hz, 1H), 6.96 (dd, J = 7.8, 1.2 Hz, 1H), 6.92-6.90 (m, 1H), 6.13 (d, J = 7.8 Hz, 1H), 5.71 (s, 1H), 5.54 (d, J = 7.2 Hz, 1H), 4.92 (d, J = 17.4... | null | [('dd', ['7.8Hz', '1.2Hz'], '2H', 7.98, 7.98), ('m', [], '1H', 7.6, 7.57), ('t', ['7.8Hz'], '2H', 7.47, 7.47), ('d', ['6.6Hz'], '1H', 7.24, 7.24), ('m', [], '2H', 7.2, 7.16), ('dd', ['3.6Hz', '1.2Hz'], '1H', 7.12, 7.12), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.09, 7.09), ('dd', ['7.8Hz', '1.2Hz'], '1H', 6.96, 6.96), ('m', [... | 17 | 14 | 17 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2cccs2)ccccc1 | 15 | 15 | [0.15133554 0.08779297 0.30791814 0.19404298] | [0.1474693 0.24023439 0.85167668 0.53164064] | 13C NMR | 151 MHz | CDCl3 | 195.34, 136.65, 135.34, 133.60, 132.38, 132.07, 128.78, 128.10, 127.95, 127.88, 127.21, 126.83, 125.94, 125.55, 123.46, 100.41, 90.56, 79.59, 58.23, 53.19 | null | [(195.34, None, None), (136.65, None, None), (135.34, None, None), (133.6, None, None), (132.38, None, None), (132.07, None, None), (128.78, None, None), (128.1, None, None), (127.95, None, None), (127.88, None, None), (127.21, None, None), (126.83, None, None), (125.94, None, None), (125.55, None, None), (123.46, None... | 23 | 21 | 20 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccsc2)ccccc1 | 16 | 16 | [0.15050707 0.08808594 0.29852869 0.19414064] | [0.1474693 0.24023439 0.85112439 0.53125004] | 1H NMR | 600 MHz | CDCl3 | 8.00-7.97 (m, 2H), 7.59-7.56 (m, 1H), 7.46 (t, J = 7.2 Hz, 2H), 7.34 (dd, J = 3.0, 1.2 Hz, 1H), 7.25 (d, J = 7.2 Hz, 1H), 7.20-7.15 (m, 2H), 7.08 (td, J = 7.2, 1.2 Hz, 1H), 7.01 (dd, J = 5.4, 1.2 Hz, 1H), 6.96 (dd, J = 7.8, 1.2 Hz, 1H), 6.13 (d, J = 7.8 Hz, 1H), 5.68 (s, 1H), 5.54 (d, J = 7.8 Hz, 1H), 4.94 (d, J = 17.4... | null | [('m', [], '2H', 8.0, 7.97), ('m', [], '1H', 7.59, 7.56), ('t', ['7.2Hz'], '2H', 7.46, 7.46), ('dd', ['3.0Hz', '1.2Hz'], '1H', 7.34, 7.34), ('d', ['7.2Hz'], '1H', 7.25, 7.25), ('m', [], '2H', 7.2, 7.15), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.08, 7.08), ('dd', ['5.4Hz', '1.2Hz'], '1H', 7.01, 7.01), ('dd', ['7.8Hz', '1.2Hz'... | 17 | 14 | 17 |
10.1039_d0qo00041h | c1(C(=O)CN2C=Cc3ccccc3[C@@H]2C#Cc2ccsc2)ccccc1 | 16 | 16 | [0.15050707 0.08808594 0.29852869 0.19414064] | [0.1474693 0.24023439 0.85112439 0.53125004] | 13C NMR | 151 MHz | CDCl3 | 195.41, 136.75, 135.36, 133.58, 132.09, 129.94, 129.12, 128.78, 128.02, 127.94, 127.88, 125.89, 125.49, 125.14, 123.38, 100.34, 86.16, 81.55, 58.21, 53.03 | null | [(195.41, None, None), (136.75, None, None), (135.36, None, None), (133.58, None, None), (132.09, None, None), (129.94, None, None), (129.12, None, None), (128.78, None, None), (128.02, None, None), (127.94, None, None), (127.88, None, None), (125.89, None, None), (125.49, None, None), (125.14, None, None), (123.38, No... | 23 | 21 | 20 |
10.1039_d0qo00041h | O=C(CN1C=Cc2ccccc2[C@H]1C#CC1=CCCCC1)c1ccccc1 | 17 | 17 | [0.14995474 0.08808594 0.31703139 0.19375001] | [0.14802163 0.23984377 0.85278131 0.53281252] | 1H NMR | 600 MHz | CDCl3 | 7.99 (d, J = 7.2 Hz, 2H), 7.60 (t, J = 7.2 Hz, 1H), 7.49 (t, J = 7.8 Hz, 2H), 7.23 (d, J = 7.2 Hz, 1H), 7.15 (t, J = 7.2 Hz, 1H), 7.07 (t, J = 7.2 Hz, 1H), 6.93 (d, J = 7.2 Hz, 1H), 6.12 (d, J = 7.2 Hz, 1H), 6.04-6.03 (m, 1H), 5.58 (s, 1H), 5.51 (d, J = 7.8 Hz, 1H), 4.92 (d, J = 17.4 Hz, 1H), 4.43 (d, J = 18.0 Hz, 1H),... | null | [('d', ['7.2Hz'], '2H', 7.99, 7.99), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('d', ['7.2Hz'], '1H', 7.23, 7.23), ('t', ['7.2Hz'], '1H', 7.15, 7.15), ('t', ['7.2Hz'], '1H', 7.07, 7.07), ('d', ['7.2Hz'], '1H', 6.93, 6.93), ('d', ['7.2Hz'], '1H', 6.12, 6.12), ('m', [], '1H', 6.04, 6.03), ('s'... | 23 | 16 | 23 |
10.1039_d0qo00041h | O=C(CN1C=Cc2ccccc2[C@H]1C#CC1=CCCCC1)c1ccccc1 | 17 | 17 | [0.14995474 0.08808594 0.31703139 0.19375001] | [0.14802163 0.23984377 0.85278131 0.53281252] | 13C NMR | 151 MHz | CDCl3 | 195.66, 136.93, 135.48, 135.40, 133.52, 132.18, 128.75, 127.98, 127.90, 127.84, 125.78, 125.39, 123.20, 120.08, 100.33, 88.67, 83.47, 58.08, 53.01, 29.12, 25.55, 22.18, 21.39 | null | [(195.66, None, None), (136.93, None, None), (135.48, None, None), (135.4, None, None), (133.52, None, None), (132.18, None, None), (128.75, None, None), (127.98, None, None), (127.9, None, None), (127.84, None, None), (125.78, None, None), (125.39, None, None), (123.2, None, None), (120.08, None, None), (100.33, None,... | 25 | 23 | 23 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccc(Br)cc3C=CN2CC(=O)c2ccccc2)ccccc1 | 18 | 18 | [0.1516117 0.09428711 0.35017058 0.18964844] | [0.1474693 0.24023439 0.84891508 0.50585941] | 1H NMR | 600 MHz | CDCl3 | 7.96 (d, J = 7.8 Hz, 2H), 7.58 (t, J = 7.8 Hz, 1H), 7.46 (t, J = 7.8 Hz, 2H), 7.34 (d, J = 6.6 Hz, 2H), 7.28-7.23 (m, 3H), 7.18 (dd, J = 8.4, 2.4 Hz, 1H), 7.13 (d, J = 8.4 Hz, 1H), 7.08 (s, 1H), 6.16 (d, J = 7.8 Hz, 1H), 5.66 (s, 1H), 5.44 (d, J = 7.8 Hz, 1H), 4.98 (d, J = 17.4 Hz, 1H), 4.48 (d, J = 18.0 Hz, 1H) | null | [('d', ['7.8Hz'], '2H', 7.96, 7.96), ('t', ['7.8Hz'], '1H', 7.58, 7.58), ('t', ['7.8Hz'], '2H', 7.46, 7.46), ('d', ['6.6Hz'], '2H', 7.34, 7.34), ('m', [], '3H', 7.28, 7.23), ('dd', ['8.4Hz', '2.4Hz'], '1H', 7.18, 7.18), ('d', ['8.4Hz'], '1H', 7.13, 7.13), ('s', [], '1H', 7.08, 7.08), ('d', ['7.8Hz'], '1H', 6.16, 6.16),... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccc(Br)cc3C=CN2CC(=O)c2ccccc2)ccccc1 | 18 | 18 | [0.1516117 0.09428711 0.35017058 0.18964844] | [0.1474693 0.24023439 0.84891508 0.50585941] | 13C NMR | 151 MHz | CDCl3 | 195.13, 138.07, 135.13, 134.35, 133.69, 131.77, 128.81, 128.54, 128.20, 127.93, 127.86, 127.45, 126.08, 125.78, 122.17, 121.98, 98.85, 86.79, 85.86, 58.06, 52.55 | null | [(195.13, None, None), (138.07, None, None), (135.13, None, None), (134.35, None, None), (133.69, None, None), (131.77, None, None), (128.81, None, None), (128.54, None, None), (128.2, None, None), (127.93, None, None), (127.86, None, None), (127.45, None, None), (126.08, None, None), (125.78, None, None), (122.17, Non... | 25 | 21 | 21 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccc(Cl)cc3C=CN2CC(=O)c2ccccc2)ccccc1 | 19 | 19 | [0.15133554 0.09418946 0.3479613 0.18984376] | [0.14802163 0.24101564 0.84836274 0.50507817] | 1H NMR | 600 MHz | CDCl3 | 7.97 (d, J = 7.2 Hz, 2H), 7.58 (t, J = 7.8 Hz, 1H), 7.46 (t, J = 7.8 Hz, 2H), 7.34 (d, J = 7.8 Hz, 2H), 7.28-7.24 (m, 3H), 7.19 (d, J = 8.4 Hz, 1H), 7.03 (dd, J = 7.8, 1.8 Hz, 1H), 6.93 (s, 1H), 6.17 (d, J = 7.8 Hz, 1H), 5.68 (s, 1H), 5.45 (d, J = 7.2 Hz, 1H), 4.98 (d, J = 17.4 Hz, 1H), 4.49 (d, J = 18 Hz, 1H) | null | [('d', ['7.2Hz'], '2H', 7.97, 7.97), ('t', ['7.8Hz'], '1H', 7.58, 7.58), ('t', ['7.8Hz'], '2H', 7.46, 7.46), ('d', ['7.8Hz'], '2H', 7.34, 7.34), ('m', [], '3H', 7.28, 7.24), ('d', ['8.4Hz'], '1H', 7.19, 7.19), ('dd', ['7.8Hz', '1.8Hz'], '1H', 7.03, 7.03), ('s', [], '1H', 6.93, 6.93), ('d', ['7.8Hz'], '1H', 6.17, 6.17),... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccc(Cl)cc3C=CN2CC(=O)c2ccccc2)ccccc1 | 19 | 19 | [0.15133554 0.09418946 0.3479613 0.18984376] | [0.14802163 0.24101564 0.84836274 0.50507817] | 13C NMR | 151 MHz | CDCl3 | 195.16, 138.05, 135.16, 134.00, 133.75, 133.70, 131.78, 128.81, 128.54, 128.20, 127.88, 127.15, 125.62, 125.03, 122.91, 122.20, 99.02, 86.78, 85.95, 58.07, 52.53 | null | [(195.16, None, None), (138.05, None, None), (135.16, None, None), (134.0, None, None), (133.75, None, None), (133.7, None, None), (131.78, None, None), (128.81, None, None), (128.54, None, None), (128.2, None, None), (127.88, None, None), (127.15, None, None), (125.62, None, None), (125.03, None, None), (122.91, None,... | 25 | 21 | 21 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(C)cc2)ccccc1 | 20 | 20 | [0.15078323 0.09580078 0.37833887 0.18681642] | [0.1474693 0.24062501 0.84891508 0.50546877] | 1H NMR | 600 MHz | CDCl3 | 7.89 (d, J = 7.8 Hz, 2H), 7.36 (dd, J = 7.8, 1.2 Hz, 2H), 7.27-7.24 (m, 6H), 7.17 (td, J = 7.8, 1.2 Hz, 1H), 7.09 (td, J = 7.8, 1.2 Hz, 1H), 6.96 (dd, J = 7.8, 1.2 Hz, 1H), 6.14 (d, J = 7.2 Hz, 1H), 5.70 (s, 1H), 5.54 (d, J = 7.8 Hz, 1H), 4.95 (d, J = 17.4 Hz, 1H), 4.46 (d, J = 18 Hz, 1H), 2.40 (s, 3H) | null | [('d', ['7.8Hz'], '2H', 7.89, 7.89), ('dd', ['7.8Hz', '1.2Hz'], '2H', 7.36, 7.36), ('m', [], '6H', 7.27, 7.24), ('td', ['7.8Hz', '1.2Hz'], '1H', 7.17, 7.17), ('td', ['7.8Hz', '1.2Hz'], '1H', 7.09, 7.09), ('dd', ['7.8Hz', '1.2Hz'], '1H', 6.96, 6.96), ('d', ['7.2Hz'], '1H', 6.14, 6.14), ('s', [], '1H', 5.7, 5.7), ('d', [... | 21 | 14 | 21 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(C)cc2)ccccc1 | 20 | 20 | [0.15078323 0.09580078 0.37833887 0.18681642] | [0.1474693 0.24062501 0.84891508 0.50546877] | 13C NMR | 151 MHz | CDCl3 | 195.12, 144.54, 136.95, 132.93, 132.22, 131.86, 129.50, 128.39, 128.20, 128.11, 128.05, 127.59, 125.92, 125.50, 123.38, 122.60, 100.34, 86.60, 86.51, 58.13, 53.07, 21.74 | null | [(195.12, None, None), (144.54, None, None), (136.95, None, None), (132.93, None, None), (132.22, None, None), (131.86, None, None), (129.5, None, None), (128.39, None, None), (128.2, None, None), (128.11, None, None), (128.05, None, None), (127.59, None, None), (125.92, None, None), (125.5, None, None), (123.38, None,... | 26 | 22 | 22 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(OC)cc2)ccccc1 | 21 | 21 | [0.15105939 0.09570313 0.39297534 0.18671876] | [0.14802163 0.24062501 0.84836274 0.50351565] | 13C NMR | 101 MHz | CDCl3 | 193.91, 163.81, 136.95, 132.18, 131.80, 130.26, 128.34, 128.15, 127.98, 127.52, 125.86, 125.42, 123.30, 122.54, 113.93, 100.23, 86.56, 86.42, 57.86, 55.46, 53.01 | null | [(193.91, None, None), (163.81, None, None), (136.95, None, None), (132.18, None, None), (131.8, None, None), (130.26, None, None), (128.34, None, None), (128.15, None, None), (127.98, None, None), (127.52, None, None), (125.86, None, None), (125.42, None, None), (123.3, None, None), (122.54, None, None), (113.93, None... | 26 | 22 | 21 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(F)cc2)ccccc1 | 22 | 22 | [0.15105939 0.09584961 0.36701631 0.18691408] | [0.1474693 0.24062501 0.84946742 0.50468753] | 1H NMR | 600 MHz | CDCl3 | 8.03-8.00 (m, 2H), 7.35 (dd, J = 7.8, 1.8 Hz, 2H), 7.29-7.25 (m, 4H), 7.17 (td, J = 7.8, 1.8 Hz, 1H), 7.14-7.08 (m, 3H), 6.96 (dd, J = 7.8, 1.2 Hz, 1H), 6.13 (d, J = 7.2 Hz, 1H), 5.67 (s, 1H), 5.56 (d, J = 7.8 Hz, 1H), 4.91 (d, J = 18.0 Hz, 1H), 4.45 (d, J = 17.4 Hz, 1H) | null | [('m', [], '2H', 8.03, 8.0), ('dd', ['7.8Hz', '1.8Hz'], '2H', 7.35, 7.35), ('m', [], '4H', 7.29, 7.25), ('td', ['7.8Hz', '1.8Hz'], '1H', 7.17, 7.17), ('m', [], '3H', 7.14, 7.08), ('dd', ['7.8Hz', '1.2Hz'], '1H', 6.96, 6.96), ('d', ['7.2Hz'], '1H', 6.13, 6.13), ('s', [], '1H', 5.67, 5.67), ('d', ['7.8Hz'], '1H', 5.56, 5... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(F)cc2)ccccc1 | 22 | 22 | [0.15105939 0.09584961 0.36701631 0.18691408] | [0.1474693 0.24062501 0.84946742 0.50468753] | 13C NMR | 151 MHz | CDCl3 | 193.97, 166.80, 165.11, 136.65, 132.05, 131.78, 130.71, 130.64, 128.44, 128.20, 128.07, 127.51, 125.85, 125.58, 123.41, 122.43, 116.01, 115.87, 100.64, 86.64, 86.38, 58.16, 53.06 | null | [(193.97, None, None), (166.8, None, None), (165.11, None, None), (136.65, None, None), (132.05, None, None), (131.78, None, None), (130.71, None, None), (130.64, None, None), (128.44, None, None), (128.2, None, None), (128.07, None, None), (127.51, None, None), (125.85, None, None), (125.58, None, None), (123.41, None... | 25 | 21 | 23 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(Cl)cc2)ccccc1 | 23 | 23 | [0.15147363 0.09462891 0.37226336 0.18720704] | [0.14802163 0.23984377 0.84836274 0.50468753] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 8.4 Hz, 2H), 7.42 (d, J = 8.4 Hz, 2H), 7.36-7.34 (m, 2H), 7.29-7.24 (m, 4H), 7.18 (t, J = 7.2 Hz, 1H), 7.10 (t, J = 7.2 Hz, 1H), 6.96 (d, J = 7.6 Hz, 1H), 6.12 (d, J = 7.2 Hz, 1H), 5.66 (s, 1H), 5.56 (d, J = 7.6 Hz, 1H), 4.90 (d, J = 17.6 Hz, 1H), 4.45 (d, J = 17.6 Hz, 1H) | null | [('d', ['8.4Hz'], '2H', 7.92, 7.92), ('d', ['8.4Hz'], '2H', 7.42, 7.42), ('m', [], '2H', 7.36, 7.34), ('m', [], '4H', 7.29, 7.24), ('t', ['7.2Hz'], '1H', 7.18, 7.18), ('t', ['7.2Hz'], '1H', 7.1, 7.1), ('d', ['7.6Hz'], '1H', 6.96, 6.96), ('d', ['7.2Hz'], '1H', 6.12, 6.12), ('s', [], '1H', 5.66, 5.66), ('d', ['7.6Hz'], '... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(Cl)cc2)ccccc1 | 23 | 23 | [0.15147363 0.09462891 0.37226336 0.18720704] | [0.14802163 0.23984377 0.84836274 0.50468753] | 13C NMR | 101 MHz | CDCl3 | 194.41, 140.05, 136.61, 133.52, 131.98, 131.77, 129.37, 129.09, 128.46, 128.20, 128.08, 127.44, 125.84, 125.59, 123.41, 122.34, 100.69, 86.63, 86.29, 58.19, 52.97 | null | [(194.41, None, None), (140.05, None, None), (136.61, None, None), (133.52, None, None), (131.98, None, None), (131.77, None, None), (129.37, None, None), (129.09, None, None), (128.46, None, None), (128.2, None, None), (128.08, None, None), (127.44, None, None), (125.84, None, None), (125.59, None, None), (123.41, Non... | 25 | 21 | 21 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(Br)cc2)ccccc1 | 24 | 24 | [0.1516117 0.09467774 0.37419647 0.1873047 ] | [0.14802163 0.24023439 0.84946742 0.50468753] | 1H NMR | 600 MHz | CDCl3 | 7.84 (d, J = 8.4 Hz, 2H), 7.59 (d, J = 8.4 Hz, 2H), 7.34 (d, J = 7.2 Hz, 2H), 7.28-7.24 (m, 4H), 7.17 (t, J = 7.8 Hz, 1H), 7.09 (t, J = 7.8 Hz, 1H), 6.96 (d, J = 7.8 Hz, 1H), 6.12 (d, J = 7.8 Hz, 1H), 5.66 (s, 1H), 5.55 (d, J = 7.2 Hz, 1H), 4.89 (d, J = 17.4 Hz, 1H), 4.44 (d, J = 18 Hz, 1H) | null | [('d', ['8.4Hz'], '2H', 7.84, 7.84), ('d', ['8.4Hz'], '2H', 7.59, 7.59), ('d', ['7.2Hz'], '2H', 7.34, 7.34), ('m', [], '4H', 7.28, 7.24), ('t', ['7.8Hz'], '1H', 7.17, 7.17), ('t', ['7.8Hz'], '1H', 7.09, 7.09), ('d', ['7.8Hz'], '1H', 6.96, 6.96), ('d', ['7.8Hz'], '1H', 6.12, 6.12), ('s', [], '1H', 5.66, 5.66), ('d', ['7... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(Br)cc2)ccccc1 | 24 | 24 | [0.1516117 0.09467774 0.37419647 0.1873047 ] | [0.14802163 0.24023439 0.84946742 0.50468753] | 13C NMR | 151 MHz | CDCl3 | 194.70, 136.60, 134.09, 132.15, 132.06, 131.83, 129.53, 128.86, 128.51, 128.25, 128.13, 127.55, 125.89, 125.66, 123.48, 122.45, 100.80, 86.76, 86.38, 58.27, 53.11 | null | [(194.7, None, None), (136.6, None, None), (134.09, None, None), (132.15, None, None), (132.06, None, None), (131.83, None, None), (129.53, None, None), (128.86, None, None), (128.51, None, None), (128.25, None, None), (128.13, None, None), (127.55, None, None), (125.89, None, None), (125.66, None, None), (123.48, None... | 25 | 21 | 21 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(I)cc2)ccccc1 | 25 | 25 | [0.15188787 0.09462891 0.36453088 0.18701174] | [0.1474693 0.24023439 0.84946742 0.50546877] | 1H NMR | 600 MHz | CDCl3 | 7.82 (d, J = 8.4 Hz, 2H), 7.69 (d, J = 8.4 Hz, 2H), 7.34 (dd, J = 8.4, 1.8 Hz, 2H), 7.29-7.24 (m, 4H), 7.18 (t, J = 7.2 Hz, 1H), 7.10 (td, J = 7.8, 1.2 Hz, 1H), 6.96 (d, J = 7.2 Hz, 1H), 6.12 (d, J = 7.8 Hz, 1H), 5.65 (s, 1H), 5.55 (d, J = 7.2 Hz, 1H), 4.88 (d, J = 18 Hz, 1H), 4.44 (d, J = 17.4 Hz, 1H) | null | [('d', ['8.4Hz'], '2H', 7.82, 7.82), ('d', ['8.4Hz'], '2H', 7.69, 7.69), ('dd', ['8.4Hz', '1.8Hz'], '2H', 7.34, 7.34), ('m', [], '4H', 7.29, 7.24), ('t', ['7.2Hz'], '1H', 7.18, 7.18), ('td', ['7.8Hz', '1.2Hz'], '1H', 7.1, 7.1), ('d', ['7.2Hz'], '1H', 6.96, 6.96), ('d', ['7.8Hz'], '1H', 6.12, 6.12), ('s', [], '1H', 5.65... | 18 | 13 | 18 |
10.1039_d0qo00041h | c1(C#C[C@H]2c3ccccc3C=CN2CC(=O)c2ccc(I)cc2)ccccc1 | 25 | 25 | [0.15188787 0.09462891 0.36453088 0.18701174] | [0.1474693 0.24023439 0.84946742 0.50546877] | 13C NMR | 151 MHz | CDCl3 | 195.02, 138.14, 136.58, 134.62, 132.05, 131.83, 129.35, 128.50, 128.25, 128.12, 127.55, 125.88, 125.65, 123.47, 122.44, 101.67, 100.80, 86.76, 86.37, 58.21, 53.10 | null | [(195.02, None, None), (138.14, None, None), (136.58, None, None), (134.62, None, None), (132.05, None, None), (131.83, None, None), (129.35, None, None), (128.5, None, None), (128.25, None, None), (128.12, None, None), (127.55, None, None), (125.88, None, None), (125.65, None, None), (123.47, None, None), (122.44, Non... | 25 | 21 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2CCc3ccccc3[C@@H]2C#Cc2ccccc2)ccccc1 | 26 | 26 | [0.1502309 0.08808594 0.29245318 0.19335939] | [0.14691699 0.20390626 0.84836274 0.49648439] | 1H NMR | 600 MHz | CDCl3 | 8.07 (d, J = 7.8 Hz, 2H), 7.53 (t, J = 7.8 Hz, 1H), 7.43 (d, J = 7.8 Hz, 2H), 7.41-7.39 (m, 2H), 7.34-7.33 (m, 1H), 7.26-7.24 (m, 3H), 7.18-7.16 (m, 2H), 7.12-7.10 (m, 1H), 5.13 (s, 1H), 4.26 (d, J = 16.8 Hz, 1H), 4.22 (d, J = 16.8 Hz, 1H), 3.18-3.12 (m, 1H), 3.09-3.04 (m, 1H), 2.94-2.90 (m, 1H), 2.85-2.81 (m, 1H) | null | [('d', ['7.8Hz'], '2H', 8.07, 8.07), ('t', ['7.8Hz'], '1H', 7.53, 7.53), ('d', ['7.8Hz'], '2H', 7.43, 7.43), ('m', [], '2H', 7.41, 7.39), ('m', [], '1H', 7.34, 7.33), ('m', [], '3H', 7.26, 7.24), ('m', [], '2H', 7.18, 7.16), ('m', [], '1H', 7.12, 7.1), ('s', [], '1H', 5.13, 5.13), ('d', ['16.8Hz'], '1H', 4.26, 4.26), (... | 21 | 14 | 21 |
10.1039_d0qo00041h | c1(C(=O)CN2CCc3ccccc3[C@@H]2C#Cc2ccccc2)ccccc1 | 26 | 26 | [0.1502309 0.08808594 0.29245318 0.19335939] | [0.14691699 0.20390626 0.84836274 0.49648439] | 13C NMR | 151 MHz | CDCl3 | 196.81, 136.20, 135.00, 133.72, 133.27, 131.82, 129.00, 128.61, 128.37, 128.27, 127.79, 127.08, 125.97, 122.94, 87.28, 86.97, 61.64, 55.22, 46.85, 28.91 | null | [(196.81, None, None), (136.2, None, None), (135.0, None, None), (133.72, None, None), (133.27, None, None), (131.82, None, None), (129.0, None, None), (128.61, None, None), (128.37, None, None), (128.27, None, None), (127.79, None, None), (127.08, None, None), (125.97, None, None), (122.94, None, None), (87.28, None, ... | 25 | 21 | 20 |
10.1039_d0qo00041h | c1(C(=O)CN2CCc3ccccc3[C@@H]2C#Cc2cccc(Br)c2)ccccc1 | 27 | 27 | [0.14995474 0.08671875 0.29217701 0.19570314] | [0.14857395 0.19990235 0.83676406 0.23125001] | 13C NMR | 151 MHz | CDCl3 | 196.61, 136.12, 134.62, 134.53, 133.71, 133.33, 131.42, 130.36, 129.71, 129.05, 128.63, 128.32, 127.70, 127.20, 126.02, 124.89, 122.07, 88.77, 85.50, 61.57, 55.04, 46.84, 28.85 | null | [(196.61, None, None), (136.12, None, None), (134.62, None, None), (134.53, None, None), (133.71, None, None), (133.33, None, None), (131.42, None, None), (130.36, None, None), (129.71, None, None), (129.05, None, None), (128.63, None, None), (128.32, None, None), (127.7, None, None), (127.2, None, None), (126.02, None... | 25 | 23 | 23 |
10.1039_c5cc03932k | C=C=C(C)CCOc1cccc(C(=O)OC)c1 | 4 | 4 | [0.58214476 0.69101568 0.70807361 0.74726567] | [0.14028915 0.77343757 0.85609524 0.89687501] | 1H NMR | 500 MHz | CDCl3 | 7.62 (d, J = 7.6 Hz, 1H), 7.56 (t, J = 2.0 Hz, 1H), 7.32 (t, J = 7.9 Hz, 1H), 7.09 (dd, J = 8.2, 2.7 Hz, 1H), 4.66-4.63 (m, 2H), 4.11 (t, J = 6.9 Hz, 2H), 3.91 (s, 3H), 2.45-2.41 (m, 2H), 1.77 (t, J = 3.2 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 7.62, 7.62), ('t', ['2.0Hz'], '1H', 7.56, 7.56), ('t', ['7.9Hz'], '1H', 7.32, 7.32), ('dd', ['8.2Hz', '2.7Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 4.66, 4.63), ('t', ['6.9Hz'], '2H', 4.11, 4.11), ('s', [], '3H', 3.91, 3.91), ('m', [], '2H', 2.45, 2.41), ('t', ['3.2Hz'], '3H', 1.77, 1.77)] | 16 | 9 | 16 |
10.1039_c5cc03932k | C=C=C(C)CCOc1cccc(C(=O)OC)c1 | 4 | 4 | [0.58214476 0.69101568 0.70807361 0.74726567] | [0.14028915 0.77343757 0.85609524 0.89687501] | 13C NMR | 125 MHz | CDCl3 | 206.2, 166.9, 158.9, 131.4, 129.3, 121.9, 119.9, 114.8, 95.0, 74.8, 66.4, 52.1, 32.9, 19.0 | null | [(206.2, None, None), (166.9, None, None), (158.9, None, None), (131.4, None, None), (129.3, None, None), (121.9, None, None), (119.9, None, None), (114.8, None, None), (95.0, None, None), (74.8, None, None), (66.4, None, None), (52.1, None, None), (32.9, None, None), (19.0, None, None)] | 14 | 14 | 14 |
10.1039_c5cc03932k | C=C=C(C)CCOCc1ccc(Br)cc1 | 5 | 5 | [0.54458703 0.70390628 0.6484231 0.77265629] | [0.13918451 0.78593753 0.85609524 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.44 (m, 2H), 7.23-7.19 (m, 2H), 4.63-4.59 (m, 2H), 4.46 (s, 2H), 3.57 (t, J = 7.0 Hz, 2H), 2.28-2.23 (m, 2H), 1.71 (t, J = 3.2 Hz, 3H) | null | [('m', [], '2H', 7.48, 7.44), ('m', [], '2H', 7.23, 7.19), ('m', [], '2H', 4.63, 4.59), ('s', [], '2H', 4.46, 4.46), ('t', ['7.0Hz'], '2H', 3.57, 3.57), ('m', [], '2H', 2.28, 2.23), ('t', ['3.2Hz'], '3H', 1.71, 1.71)] | 15 | 7 | 15 |
10.1039_c5cc03932k | C=C=C(C)CCOCc1ccc(Br)cc1 | 5 | 5 | [0.54458703 0.70390628 0.6484231 0.77265629] | [0.13918451 0.78593753 0.85609524 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 206.2, 137.5, 131.4, 129.2, 121.3, 95.4, 74.4, 72.1, 68.6, 33.5, 19.0 | null | [(206.2, None, None), (137.5, None, None), (131.4, None, None), (129.2, None, None), (121.3, None, None), (95.4, None, None), (74.4, None, None), (72.1, None, None), (68.6, None, None), (33.5, None, None), (19.0, None, None)] | 13 | 11 | 11 |
10.1039_c5cc03932k | c1(CCC(C)=C=CC)ccccc1 | 6 | 6 | [0.6064468 0.34843753 0.72574783 0.37968753] | [0.13918451 0.41250001 0.85719987 0.83125004] | 1H NMR | 500 MHz | CDCl3 | 7.28-7.25 (m, 2H), 7.20-7.15 (m, 3H), 5.02-4.96 (m, 1H), 2.72 (t, J = 7.8 Hz, 2H), 2.23 (t, J = 7.6 Hz, 2H), 1.69 (s, 3H), 1.56 (d, J = 6.7 Hz, 3H) | null | [('m', [], '2H', 7.28, 7.25), ('m', [], '3H', 7.2, 7.15), ('m', [], '1H', 5.02, 4.96), ('t', ['7.8Hz'], '2H', 2.72, 2.72), ('t', ['7.6Hz'], '2H', 2.23, 2.23), ('s', [], '3H', 1.69, 1.69), ('d', ['6.7Hz'], '3H', 1.56, 1.56)] | 16 | 8 | 16 |
10.1039_c5cc03932k | c1(CCC(C)=C=CC)ccccc1 | 6 | 6 | [0.6064468 0.34843753 0.72574783 0.37968753] | [0.13918451 0.41250001 0.85719987 0.83125004] | 13C NMR | 125 MHz | CDCl3 | 202.2, 142.3, 128.4, 128.2, 125.6, 98.2, 85.4, 35.7, 34.0, 19.4, 14.8 | null | [(202.2, None, None), (142.3, None, None), (128.4, None, None), (128.2, None, None), (125.6, None, None), (98.2, None, None), (85.4, None, None), (35.7, None, None), (34.0, None, None), (19.4, None, None), (14.8, None, None)] | 13 | 11 | 11 |
10.1039_c5cc03932k | C=C=C(C)CCOc1ccc(NC(C)=O)cc1 | 7 | 7 | [0.572203 0.16152345 0.74452672 0.20800783] | [0.14084148 0.24023439 0.85719987 0.42539065] | 1H NMR | 500 MHz | CDCl3 | 7.37 (d, J = 8.9 Hz, 2H), 7.03 (br s, 1H), 6.86 (d, J = 8.9 Hz, 2H), 4.65-4.62 (m, 2H), 4.04 (t, J = 6.9 Hz, 2H), 2.42-2.38 (m, 2H), 2.15 (s, 3H), 1.77-1.75 (m, 3H) | null | [('d', ['8.9Hz'], '2H', 7.37, 7.37), ('brs', [], '1H', 7.03, 7.03), ('d', ['8.9Hz'], '2H', 6.86, 6.86), ('m', [], '2H', 4.65, 4.62), ('t', ['6.9Hz'], '2H', 4.04, 4.04), ('m', [], '2H', 2.42, 2.38), ('s', [], '3H', 2.15, 2.15), ('m', [], '3H', 1.77, 1.75)] | 17 | 8 | 17 |
10.1039_c5cc03932k | C=C=C(C)CCOc1ccc(NC(C)=O)cc1 | 7 | 7 | [0.572203 0.16152345 0.74452672 0.20800783] | [0.14084148 0.24023439 0.85719987 0.42539065] | 13C NMR | 125 MHz | CDCl3 | 206.2, 168.2, 155.8, 131.0, 121.9, 114.9, 95.1, 74.8, 66.6, 32.9, 24.3, 19.1 | null | [(206.2, None, None), (168.2, None, None), (155.8, None, None), (131.0, None, None), (121.9, None, None), (114.9, None, None), (95.1, None, None), (74.8, None, None), (66.6, None, None), (32.9, None, None), (24.3, None, None), (19.1, None, None)] | 14 | 12 | 12 |
10.1039_c5cc03932k | c1(CCC(C)(C=C)CO)ccccc1 | 8 | 8 | [0.14332691 0.19531252 0.26594183 0.24257814] | [0.14015108 0.1654297 0.5092386 0.18046876] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.26 (m, 2H), 7.19-7.15 (m, 3H), 5.78 (dd, J = 17.7, 10.9 Hz, 1H), 5.23 (dd, J = 10.9, 0.9 Hz, 1H), 5.12 (dd, J = 17.7, 1.4 Hz, 1H), 3.47-3.37 (m, 2H), 2.62-2.49 (m, 2H), 1.64 (t, J = 8.4 Hz, 2H), 1.39-1.34 (m, 1H), 1.11 (s, 3H) | null | [('m', [], '2H', 7.29, 7.26), ('m', [], '3H', 7.19, 7.15), ('dd', ['17.7Hz', '10.9Hz'], '1H', 5.78, 5.78), ('dd', ['10.9Hz', '0.9Hz'], '1H', 5.23, 5.23), ('dd', ['17.7Hz', '1.4Hz'], '1H', 5.12, 5.12), ('m', [], '2H', 3.47, 3.37), ('m', [], '2H', 2.62, 2.49), ('t', ['8.4Hz'], '2H', 1.64, 1.64), ('m', [], '1H', 1.39, 1.3... | 18 | 10 | 18 |
10.1039_c5cc03932k | c1(CCC(C)(C=C)CO)ccccc1 | 8 | 8 | [0.14332691 0.19531252 0.26594183 0.24257814] | [0.14015108 0.1654297 0.5092386 0.18046876] | 13C NMR | 400 MHz | CDCl3 | 143.7, 142.8, 128.4, 128.3, 125.7, 115.1, 70.1, 42.5, 39.3, 30.3, 19.6 | null | [(143.7, None, None), (142.8, None, None), (128.4, None, None), (128.3, None, None), (125.7, None, None), (115.1, None, None), (70.1, None, None), (42.5, None, None), (39.3, None, None), (30.3, None, None), (19.6, None, None)] | 13 | 11 | 11 |
10.1039_c5cc03932k | C=CC(C)(CO)C1CCCCC1 | 8 | 8 | [0.14208419 0.72656257 0.25033882 0.79296882] | [0.13476596 0.72109376 0.85719987 0.86250004] | 1H NMR | 400 MHz | CDCl3 | 5.72 (dd, J = 17.7, 10.9 Hz, 1H), 5.20 (dd, J = 11.1, 1.6 Hz, 1H), 5.04 (dd, J = 17.7, 1.4 Hz, 1H), 3.44 (d, J = 6.3 Hz, 2H), 1.79-1.62 (m, 5H), 1.34-0.97 (m, 6H), 0.96 (s, 3H) | null | [('dd', ['17.7Hz', '10.9Hz'], '1H', 5.72, 5.72), ('dd', ['11.1Hz', '1.6Hz'], '1H', 5.2, 5.2), ('dd', ['17.7Hz', '1.4Hz'], '1H', 5.04, 5.04), ('d', ['6.3Hz'], '2H', 3.44, 3.44), ('m', [], '5H', 1.79, 1.62), ('m', [], '6H', 1.34, 0.97), ('s', [], '3H', 0.96, 0.96)] | 20 | 9 | 19 |
10.1039_c5cc03932k | C=CC(C)(CO)C1CCCCC1 | 8 | 8 | [0.14208419 0.72656257 0.25033882 0.79296882] | [0.13476596 0.72109376 0.85719987 0.86250004] | 13C NMR | 100 MHz | CDCl3 | 143.9, 115.0, 68.5, 45.1, 43.5, 27.7, 27.1, 27.0, 26.9, 26.7, 16.0 | null | [(143.9, None, None), (115.0, None, None), (68.5, None, None), (45.1, None, None), (43.5, None, None), (27.7, None, None), (27.1, None, None), (27.0, None, None), (26.9, None, None), (26.7, None, None), (16.0, None, None)] | 11 | 9 | 11 |
10.1039_c5cc03932k | C=CC(CC)(CO)CCc1ccccc1 | 9 | 9 | [0.14277459 0.15078126 0.266218 0.20761719] | [0.14015108 0.12246094 0.4959829 0.13769532] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.25 (m, 2H), 7.20-7.15 (m, 3H), 5.71 (dd, J = 17.7, 10.9 Hz, 1H), 5.26 (dd, J = 11.3, 1.4 Hz, 1H), 5.09 (dd, J = 17.7, 1.4 Hz, 1H), 3.49 (d, J = 6.3 Hz, 2H), 2.59-2.47 (m, 2H), 1.75-1.40 (m, 4H), 1.29 (t, J = 6.3 Hz, 1H), 0.89 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 7.3, 7.25), ('m', [], '3H', 7.2, 7.15), ('dd', ['17.7Hz', '10.9Hz'], '1H', 5.71, 5.71), ('dd', ['11.3Hz', '1.4Hz'], '1H', 5.26, 5.26), ('dd', ['17.7Hz', '1.4Hz'], '1H', 5.09, 5.09), ('d', ['6.3Hz'], '2H', 3.49, 3.49), ('m', [], '2H', 2.59, 2.47), ('m', [], '4H', 1.75, 1.4), ('t', ['6.3Hz'], '1H', 1.29,... | 20 | 11 | 20 |
10.1039_c5cc03932k | C=CC(CC)(CO)CCc1ccccc1 | 9 | 9 | [0.14277459 0.15078126 0.266218 0.20761719] | [0.14015108 0.12246094 0.4959829 0.13769532] | 13C NMR | 100 MHz | CDCl3 | 143.6, 143.0, 128.4, 128.3, 125.7, 115.3, 66.3, 44.9, 35.0, 29.9, 25.3, 7.7 | null | [(143.6, None, None), (143.0, None, None), (128.4, None, None), (128.3, None, None), (125.7, None, None), (115.3, None, None), (66.3, None, None), (44.9, None, None), (35.0, None, None), (29.9, None, None), (25.3, None, None), (7.7, None, None)] | 14 | 12 | 12 |
10.1039_c5cc03932k | C=CC(C)(CO)CCOC(=O)C(C)C | 9 | 9 | [0.14166995 0.55898439 0.31178436 0.61679693] | [0.13987491 0.74296878 0.64676613 0.75703129] | 1H NMR | 500 MHz | CDCl3 | 7.63 (d, J = 7.6 Hz, 1H), 7.54 (s, 1H), 7.33 (t, J = 7.9 Hz, 1H), 7.08 (dd, J = 8.4, 2.6 Hz, 1H), 5.82 (dd, J = 17.5, 10.8 Hz, 1H), 5.19 (d, J = 11.0 Hz, 1H), 5.11 (d, J = 17.7 Hz, 1H), 4.07 (t, J = 6.6 Hz, 2H), 3.91 (s, 3H), 3.50-3.44 (m, 2H), 1.96-1.87 (m, 2H), 1.77 (t, J = 6.6 Hz, 1H), 1.12 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 7.63, 7.63), ('s', [], '1H', 7.54, 7.54), ('t', ['7.9Hz'], '1H', 7.33, 7.33), ('dd', ['8.4Hz', '2.6Hz'], '1H', 7.08, 7.08), ('dd', ['17.5Hz', '10.8Hz'], '1H', 5.82, 5.82), ('d', ['11.0Hz'], '1H', 5.19, 5.19), ('d', ['17.7Hz'], '1H', 5.11, 5.11), ('t', ['6.6Hz'], '2H', 4.07, 4.07), ('s', [], '3H'... | 20 | 9 | 20 |
10.1039_c5cc03932k | C=CC(C)(CO)CC(=O)OCC | 10 | 10 | [0.14249844 0.23437502 0.27118888 0.28281252] | [0.13973684 0.12304688 0.8583045 0.17734375] | 1H NMR | 400 MHz | CDCl3 | 5.85 (dd, J = 17.7, 10.9 Hz, 1H), 5.13 (d, J = 10.9 Hz, 1H), 5.09 (d, J = 17.7 Hz, 1H), 4.16 (d, J = 7.2 Hz, 1H), 4.12 (d, J = 7.2 Hz, 1H), 3.54-3.46 (m, 2H), 2.45 (d, J = 13.6 Hz, 1H), 2.40 (d, J = 14.0 Hz, 1H), 2.33 (t, J = 6.6 Hz, 1H), 1.26 (t, J = 7.0 Hz, 3H), 1.12 (s, 3H) | null | [('dd', ['17.7Hz', '10.9Hz'], '1H', 5.85, 5.85), ('d', ['10.9Hz'], '1H', 5.13, 5.13), ('d', ['17.7Hz'], '1H', 5.09, 5.09), ('d', ['7.2Hz'], '1H', 4.16, 4.16), ('d', ['7.2Hz'], '1H', 4.12, 4.12), ('m', [], '2H', 3.54, 3.46), ('d', ['13.6Hz'], '1H', 2.45, 2.45), ('d', ['14.0Hz'], '1H', 2.4, 2.4), ('t', ['6.6Hz'], '1H', 2... | 16 | 8 | 16 |
10.1039_c5cc03932k | C=CC(C)(CO)CC(=O)OCC | 10 | 10 | [0.14249844 0.23437502 0.27118888 0.28281252] | [0.13973684 0.12304688 0.8583045 0.17734375] | 13C NMR | 100 MHz | CDCl3 | 172.3, 142.8, 114.0, 69.4, 60.4, 41.8, 41.5, 21.3, 14.2 | null | [(172.3, None, None), (142.8, None, None), (114.0, None, None), (69.4, None, None), (60.4, None, None), (41.8, None, None), (41.5, None, None), (21.3, None, None), (14.2, None, None)] | 9 | 9 | 9 |
10.1039_c5cc03932k | C=CC1(C)COC(=O)C1 | 10 | 10 | [0.14222228 0.46875004 0.24771531 0.51718752] | [0.14015108 0.44335941 0.44958809 0.45820313] | 1H NMR | 500 MHz | CDCl3 | 5.89 (dd, J = 17.2, 10.8 Hz, 1H), 5.17 (d, J = 10.7 Hz, 1H), 5.16 (d, J = 17.7 Hz, 1H), 4.14 (d, J = 9.2 Hz, 1H), 4.01 (d, J = 8.9 Hz, 1H), 2.58 (d, J = 17.1 Hz, 1H), 2.35 (d, J = 16.8 Hz, 1H), 1.30 (s, 3H) | null | [('dd', ['17.2Hz', '10.8Hz'], '1H', 5.89, 5.89), ('d', ['10.7Hz'], '1H', 5.17, 5.17), ('d', ['17.7Hz'], '1H', 5.16, 5.16), ('d', ['9.2Hz'], '1H', 4.14, 4.14), ('d', ['8.9Hz'], '1H', 4.01, 4.01), ('d', ['17.1Hz'], '1H', 2.58, 2.58), ('d', ['16.8Hz'], '1H', 2.35, 2.35), ('s', [], '3H', 1.3, 1.3)] | 10 | 5 | 10 |
10.1039_c5cc03932k | C=CC1(C)COC(=O)C1 | 10 | 10 | [0.14222228 0.46875004 0.24771531 0.51718752] | [0.14015108 0.44335941 0.44958809 0.45820313] | 13C NMR | 125 MHz | CDCl3 | 176.3, 140.9, 114.4, 77.6, 42.5, 41.4, 23.1 | null | [(176.3, None, None), (140.9, None, None), (114.4, None, None), (77.6, None, None), (42.5, None, None), (41.4, None, None), (23.1, None, None)] | 7 | 7 | 7 |
10.1039_c5cc03932k | C=CC(C)(CO)CCOC(=O)N(C(C)C)C(C)C | 10 | 10 | [0.14222228 0.66328129 0.33636259 0.73046882] | [0.14139379 0.63515626 0.74673598 0.65078126] | 1H NMR | 400 MHz | DMSO-d6 | 5.80 (dd, J = 17.4, 11.1 Hz, 1H), 5.00 (dd, J = 11.1, 1.6 Hz, 1H), 4.99 (dd, J = 17.7, 1.4 Hz, 1H), 4.34 (t, J = 5.4 Hz, 1H), 3.99 (t, J = 7.5 Hz, 2H), 3.89-3.78 (m, 2H), 3.26-3.18 (m, 2H), 1.73-1.61 (m, 2H), 1.15 (d, J = 6.8 Hz, 12H), 0.96 (s, 3H) | null | [('dd', ['17.4Hz', '11.1Hz'], '1H', 5.8, 5.8), ('dd', ['11.1Hz', '1.6Hz'], '1H', 5.0, 5.0), ('dd', ['17.7Hz', '1.4Hz'], '1H', 4.99, 4.99), ('t', ['5.4Hz'], '1H', 4.34, 4.34), ('t', ['7.5Hz'], '2H', 3.99, 3.99), ('m', [], '2H', 3.89, 3.78), ('m', [], '2H', 3.26, 3.18), ('m', [], '2H', 1.73, 1.61), ('d', ['6.8Hz'], '12H'... | 27 | 9 | 27 |
10.1039_c5cc03932k | C=CC(C)(CO)CCOC(=O)N(C(C)C)C(C)C | 10 | 10 | [0.14222228 0.66328129 0.33636259 0.73046882] | [0.14139379 0.63515626 0.74673598 0.65078126] | 13C NMR | 125 MHz | CDCl3 | 155.7, 143.3, 114.7, 69.9, 61.3, 45.7, 41.2, 35.8, 20.8, 20.3 | null | [(155.7, None, None), (143.3, None, None), (114.7, None, None), (69.9, None, None), (61.3, None, None), (45.7, None, None), (41.2, None, None), (35.8, None, None), (20.8, None, None), (20.3, None, None)] | 14 | 10 | 10 |
10.1039_c5cc03932k | C=CC(C)(CO)c1ccccc1 | 11 | 11 | [0.14277459 0.53007815 0.22341324 0.57851564] | [0.14084148 0.5074219 0.43412313 0.52226565] | 1H NMR | 500 MHz | CDCl3 | 7.35-7.22 (m, 5H), 6.08 (dd, J = 17.5, 10.8 Hz, 1H), 5.27 (d, J = 11.0 Hz, 1H), 5.16 (d, J = 17.7 Hz, 1H), 3.82-3.77 (m, 2H), 1.43 (s, 3H) | null | [('m', [], '5H', 7.35, 7.22), ('dd', ['17.5Hz', '10.8Hz'], '1H', 6.08, 6.08), ('d', ['11.0Hz'], '1H', 5.27, 5.27), ('d', ['17.7Hz'], '1H', 5.16, 5.16), ('m', [], '2H', 3.82, 3.77), ('s', [], '3H', 1.43, 1.43)] | 14 | 8 | 13 |
10.1039_c5cc03932k | C=CC(C)(CO)c1ccccc1 | 11 | 11 | [0.14277459 0.53007815 0.22341324 0.57851564] | [0.14084148 0.5074219 0.43412313 0.52226565] | 13C NMR | 125 MHz | CDCl3 | 144.5, 143.6, 128.5, 126.9, 126.6, 114.7, 70.0, 47.0, 22.6 | null | [(144.5, None, None), (143.6, None, None), (128.5, None, None), (126.9, None, None), (126.6, None, None), (114.7, None, None), (70.0, None, None), (47.0, None, None), (22.6, None, None)] | 11 | 9 | 9 |
10.1039_c5cc03932k | c1(CCC(C=C)CO)ccccc1 | 11 | 11 | [0.14360308 0.70625004 0.26511338 0.75156256] | [0.14028915 0.67851565 0.43688473 0.69335945] | 1H NMR | 500 MHz | CDCl3 | 7.29-7.26 (m, 2H), 7.19-7.15 (m, 3H), 5.65 (ddd, J = 18.1, 9.4, 7.9 Hz, 1H), 5.23 (dd, J = 10.4, 1.8 Hz, 1H), 5.18 (dd, J = 17.1, 1.5 Hz, 1H), 3.58 (dd, J = 10.5, 5.0 Hz, 1H), 3.46 (dd, J = 10.7, 7.9 Hz, 1H), 2.73-2.66 (m, 1H), 2.60-2.53 (m, 1H), 2.30-2.23 (m, 1H), 1.79-1.72 (m, 1H), 1.62-1.54 (m, 1H) | null | [('m', [], '2H', 7.29, 7.26), ('m', [], '3H', 7.19, 7.15), ('ddd', ['18.1Hz', '9.4Hz', '7.9Hz'], '1H', 5.65, 5.65), ('dd', ['10.4Hz', '1.8Hz'], '1H', 5.23, 5.23), ('dd', ['17.1Hz', '1.5Hz'], '1H', 5.18, 5.18), ('dd', ['10.5Hz', '5.0Hz'], '1H', 3.58, 3.58), ('dd', ['10.7Hz', '7.9Hz'], '1H', 3.46, 3.46), ('m', [], '1H', ... | 16 | 10 | 15 |
10.1039_c5cc03932k | c1(CCC(C=C)CO)ccccc1 | 11 | 11 | [0.14360308 0.70625004 0.26511338 0.75156256] | [0.14028915 0.67851565 0.43688473 0.69335945] | 13C NMR | 125 MHz | CDCl3 | 142.2, 139.6, 128.4, 128.4, 125.8, 118.0, 65.6, 46.5, 33.3, 32.4 | null | [(142.2, None, None), (139.6, None, None), (128.4, None, None), (128.4, None, None), (125.8, None, None), (118.0, None, None), (65.6, None, None), (46.5, None, None), (33.3, None, None), (32.4, None, None)] | 12 | 10 | 10 |
10.1039_c5cc03932k | c1(CCC(C)(/C=C/C)CO)ccccc1 | 12 | 12 | [0.14305075 0.15039063 0.2861015 0.19843751] | [0.1386322 0.31484376 0.68377158 0.3308594 ] | 1H NMR | 500 MHz | CDCl3 | 7.37 (d, J = 8.9 Hz, 2H), 7.23 (br s, 1H), 6.83 (d, J = 8.9 Hz, 2H), 5.81 (dd, J = 17.7, 11.0 Hz, 1H), 5.17 (d, J = 11.0 Hz, 1H), 5.09 (d, J = 17.7 Hz, 1H), 4.00 (t, J = 6.4 Hz, 2H), 3.49-3.42 (m, 2H), 2.14 (s, 3H), 1.87 (t, J = 6.6 Hz, 2H), 1.10 (s, 3H) | null | [('d', ['8.9Hz'], '2H', 7.37, 7.37), ('brs', [], '1H', 7.23, 7.23), ('d', ['8.9Hz'], '2H', 6.83, 6.83), ('dd', ['17.7Hz', '11.0Hz'], '1H', 5.81, 5.81), ('d', ['11.0Hz'], '1H', 5.17, 5.17), ('d', ['17.7Hz'], '1H', 5.09, 5.09), ('t', ['6.4Hz'], '2H', 4.0, 4.0), ('m', [], '2H', 3.49, 3.42), ('s', [], '3H', 2.14, 2.14), ('... | 20 | 11 | 20 |
10.1039_c5cc03932k | c1(CCC(C)(/C=C/C)CO)ccccc1 | 12 | 12 | [0.14305075 0.15039063 0.2861015 0.19843751] | [0.1386322 0.31484376 0.68377158 0.3308594 ] | 13C NMR | 125 MHz | CDCl3 | 168.23, 155.42, 143.58, 131.15, 121.93, 114.81, 114.44, 69.80, 65.03, 41.35, 36.09, 24.35, 21.02 | null | [(168.23, None, None), (155.42, None, None), (143.58, None, None), (131.15, None, None), (121.93, None, None), (114.81, None, None), (114.44, None, None), (69.8, None, None), (65.03, None, None), (41.35, None, None), (36.09, None, None), (24.35, None, None), (21.02, None, None)] | 14 | 12 | 13 |
10.1039_c5cc03932k | c1(CCC(C)(C=C)C(=O)O)ccccc1 | 12 | 12 | [0.14249844 0.57734379 0.26649417 0.6171875 ] | [0.14125571 0.55078129 0.53354064 0.56484376] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.24 (m, 2H), 7.19-7.15 (m, 3H), 6.09 (dd, J = 17.4, 10.6 Hz, 1H), 5.21 (d, J = 10.4 Hz, 1H), 5.21 (d, J = 17.7 Hz, 1H), 2.66-2.53 (m, 2H), 2.10-2.02 (m, 1H), 1.96-1.88 (m, 1H), 1.39 (s, 3H) | null | [('m', [], '2H', 7.29, 7.24), ('m', [], '3H', 7.19, 7.15), ('dd', ['17.4Hz', '10.6Hz'], '1H', 6.09, 6.09), ('d', ['10.4Hz'], '1H', 5.21, 5.21), ('d', ['17.7Hz'], '1H', 5.21, 5.21), ('m', [], '2H', 2.66, 2.53), ('m', [], '1H', 2.1, 2.02), ('m', [], '1H', 1.96, 1.88), ('s', [], '3H', 1.39, 1.39)] | 16 | 9 | 15 |
10.1039_c5cc03932k | c1(CCC(C)(C=C)C(=O)O)ccccc1 | 12 | 12 | [0.14249844 0.57734379 0.26649417 0.6171875 ] | [0.14125571 0.55078129 0.53354064 0.56484376] | 13C NMR | 100 MHz | CDCl3 | 182.5, 141.9, 140.7, 128.4, 128.3, 125.9, 114.6, 48.5, 40.9, 31.0, 20.4 | null | [(182.5, None, None), (141.9, None, None), (140.7, None, None), (128.4, None, None), (128.3, None, None), (125.9, None, None), (114.6, None, None), (48.5, None, None), (40.9, None, None), (31.0, None, None), (20.4, None, None)] | 13 | 11 | 11 |
10.1039_c5cc03932k | C=CC(C)(CCCCCC)C(=O)O | 12 | 12 | [0.14194611 0.74765631 0.31565059 0.78750001] | [0.14084148 0.72109376 0.44296026 0.73671876] | 1H NMR | 400 MHz | CDCl3 | 6.03 (dd, J = 17.4, 11.1 Hz, 1H), 5.14 (d, J = 10.9 Hz, 1H), 5.13 (d, J = 17.2 Hz, 1H), 1.77-1.68 (m, 1H), 1.62-1.52 (m, 1H), 1.33-1.22 (br m, 11H), 0.87 (t, J = 6.8 Hz, 3H) | null | [('dd', ['17.4Hz', '11.1Hz'], '1H', 6.03, 6.03), ('d', ['10.9Hz'], '1H', 5.14, 5.14), ('d', ['17.2Hz'], '1H', 5.13, 5.13), ('m', [], '1H', 1.77, 1.68), ('m', [], '1H', 1.62, 1.52), ('m', [], '11H', 1.33, 1.22), ('t', ['6.8Hz'], '3H', 0.87, 0.87)] | 20 | 10 | 19 |
10.1039_c5cc03932k | C=CC(C)(CCCCCC)C(=O)O | 12 | 12 | [0.14194611 0.74765631 0.31565059 0.78750001] | [0.14084148 0.72109376 0.44296026 0.73671876] | 13C NMR | 100 MHz | CDCl3 | 182.4, 141.2, 114.0, 48.4, 39.1, 31.6, 29.7, 24.4, 22.6, 20.2, 14.0 | null | [(182.4, None, None), (141.2, None, None), (114.0, None, None), (48.4, None, None), (39.1, None, None), (31.6, None, None), (29.7, None, None), (24.4, None, None), (22.6, None, None), (20.2, None, None), (14.0, None, None)] | 11 | 11 | 11 |
10.1039_c5cc03932k | C=CC(C)(C(=O)O)C1CCCCC1 | 13 | 13 | [0.14194611 0.15195314 0.2518577 0.20820313] | [0.14028915 0.12236329 0.44130329 0.13759766] | 1H NMR | 400 MHz | CDCl3 | 6.01 (dd, J = 17.7, 10.9 Hz, 1H), 5.18 (dd, J = 10.9, 0.9 Hz, 1H), 5.10 (dd, J = 17.7, 0.9 Hz, 1H), 1.80-1.72 (m, 3H), 1.68-1.55 (m, 3H), 1.32-0.89 (m, 8H) | null | [('dd', ['17.7Hz', '10.9Hz'], '1H', 6.01, 6.01), ('dd', ['10.9Hz', '0.9Hz'], '1H', 5.18, 5.18), ('dd', ['17.7Hz', '0.9Hz'], '1H', 5.1, 5.1), ('m', [], '3H', 1.8, 1.72), ('m', [], '3H', 1.68, 1.55), ('m', [], '8H', 1.32, 0.89)] | 18 | 8 | 17 |
10.1039_c5cc03932k | C=CC(C)(C(=O)O)C1CCCCC1 | 13 | 13 | [0.14194611 0.15195314 0.2518577 0.20820313] | [0.14028915 0.12236329 0.44130329 0.13759766] | 13C NMR | 100 MHz | CDCl3 | 182.7, 140.5, 114.9, 52.4, 45.1, 28.0, 27.3, 26.8, 26.7, 26.4, 14.8 | null | [(182.7, None, None), (140.5, None, None), (114.9, None, None), (52.4, None, None), (45.1, None, None), (28.0, None, None), (27.3, None, None), (26.8, None, None), (26.7, None, None), (26.4, None, None), (14.8, None, None)] | 11 | 9 | 11 |
10.1039_c5cc03932k | C=CC1(C(=O)O)CCCCC1 | 13 | 13 | [0.14249844 0.31601565 0.22976492 0.36601565] | [0.13946068 0.44335941 0.46146294 0.45820313] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.25 (m, 2H), 7.20-7.17 (m, 3H), 5.85 (ddd, J = 17.2, 10.4, 8.6 Hz, 1H), 5.22 (d, J = 10.0 Hz, 1H), 5.20 (d, J = 17.2 Hz, 1H), 3.06 (ddd, J = 9.1, 7.6, 7.2 Hz, 1H), 2.72-2.58 (m, 2H), 2.18-2.09 (m, 1H), 1.93-1.83 (m, 1H) | null | [('m', [], '2H', 7.3, 7.25), ('m', [], '3H', 7.2, 7.17), ('ddd', ['17.2Hz', '10.4Hz', '8.6Hz'], '1H', 5.85, 5.85), ('d', ['10.0Hz'], '1H', 5.22, 5.22), ('d', ['17.2Hz'], '1H', 5.2, 5.2), ('ddd', ['9.1Hz', '7.6Hz', '7.2Hz'], '1H', 3.06, 3.06), ('m', [], '2H', 2.72, 2.58), ('m', [], '1H', 2.18, 2.09), ('m', [], '1H', 1.9... | 14 | 6 | 13 |
10.1021_jacs.8b11211 | COc1ccc(SC2CCCCO2)cc1OC | 24 | 24 | [0.4049173 0.74726567 0.56415443 0.79179691] | [0.08138788 0.83437502 0.88970598 0.94687506] | 1H NMR | 300 MHz | CDCl3 | 7.11-7.03 (m, 2H), 6.80 (d, J = 6.8 Hz, 1H), 5.09-5.00 (m, 1H), 4.25-4.10 (m, 1H), 3.87 (s, 3H), 3.86 (s, 3H), 3.61-3.49 (m, 1H), 2.06-1.93 (m, 1H), 1.92-1.71 (m, 2H), 1.70-1.52 (m, 3H) | null | [('m', [], '2H', 7.11, 7.03), ('d', ['6.8Hz'], '1H', 6.8, 6.8), ('m', [], '1H', 5.09, 5.0), ('m', [], '1H', 4.25, 4.1), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.86, 3.86), ('m', [], '1H', 3.61, 3.49), ('m', [], '1H', 2.06, 1.93), ('m', [], '2H', 1.92, 1.71), ('m', [], '3H', 1.7, 1.52)] | 18 | 10 | 18 |
10.1021_jacs.8b11211 | COc1ccc(SC2CCCCO2)cc1OC | 24 | 24 | [0.4049173 0.74726567 0.56415443 0.79179691] | [0.08138788 0.83437502 0.88970598 0.94687506] | 13C NMR | 75 MHz | CDCl3 | 148.9 (2), 125.7, 125.4, 116.0, 111.4, 86.3, 64.9, 55.9 (2), 31.5, 25.5, 21.8 | null | [(148.9, None, None), (125.7, None, None), (125.4, None, None), (116.0, None, None), (111.4, None, None), (86.3, None, None), (64.9, None, None), (55.9, None, None), (31.5, None, None), (25.5, None, None), (21.8, None, None)] | 13 | 13 | 11 |
10.1021_jacs.8b11211 | COc1ccc(SC2CCCO2)cc1 | 25 | 25 | [0.411489 0.15898439 0.5601103 0.20039063] | [0.08138788 0.24726563 0.89021142 0.37929689] | 1H NMR | 300 MHz | CDCl3 | 7.46 (d, J = 8.8 Hz, 2H), 6.85 (d, J = 8.8 Hz, 2H), 5.47 (dd, J = 7.0, 3.6 Hz, 1H), 4.08-3.89 (m, 2H), 3.79 (s, 3H), 2.40-2.24 (m, 1H), 2.06-1.78 (m, 3H) | null | [('d', ['8.8Hz'], '2H', 7.46, 7.46), ('d', ['8.8Hz'], '2H', 6.85, 6.85), ('dd', ['7.0Hz', '3.6Hz'], '1H', 5.47, 5.47), ('m', [], '2H', 4.08, 3.89), ('s', [], '3H', 3.79, 3.79), ('m', [], '1H', 2.4, 2.24), ('m', [], '3H', 2.06, 1.78)] | 14 | 7 | 14 |
10.1021_jacs.8b11211 | COc1ccc(SC2CCCO2)cc1OC | 25 | 25 | [0.41098349 0.40000002 0.5601103 0.44218753] | [0.08189338 0.48906253 0.88869491 0.65625 ] | 1H NMR | 300 MHz | CDCl3 | 7.14-7.03 (m, 2H), 6.81 (d, J = 8.2 Hz, 1H), 5.51 (dd, J = 7.2, 3.9 Hz, 1H), 4.06-3.98 (m, 1H), 3.97-3.91 (m, 1H), 3.88 (s, 3H), 3.86 (s, 3H), 2.39-2.28 (m, 1H), 2.05-1.80 (m, 3H) | null | [('m', [], '2H', 7.14, 7.03), ('d', ['8.2Hz'], '1H', 6.81, 6.81), ('dd', ['7.2Hz', '3.9Hz'], '1H', 5.51, 5.51), ('m', [], '1H', 4.06, 3.98), ('m', [], '1H', 3.97, 3.91), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.86, 3.86), ('m', [], '1H', 2.39, 2.28), ('m', [], '3H', 2.05, 1.8)] | 16 | 9 | 16 |
10.1021_jacs.8b11211 | COc1ccc(SC2CCCN2C(=O)OC(C)(C)C)cc1 | 25 | 25 | [0.41199451 0.68203127 0.55960482 0.73828133] | [0.08088236 0.7882813 0.88920045 0.91953131] | 1H NMR | 300 MHz | CDCl3 | 7.42 (d, J = 9.4 Hz, 2H), 6.89-6.79 (m, 2H), 5.25-5.15 (m, 1H), 3.80 (s, 3H), 3.39 (s, 2H), 2.20-1.77 (m, 4H), 1.43-1.37 (m, 9H) | null | [('d', ['9.4Hz'], '2H', 7.42, 7.42), ('m', [], '2H', 6.89, 6.79), ('m', [], '1H', 5.25, 5.15), ('s', [], '3H', 3.8, 3.8), ('s', [], '2H', 3.39, 3.39), ('m', [], '4H', 2.2, 1.77), ('m', [], '9H', 1.43, 1.37)] | 23 | 8 | 23 |
10.1021_jacs.8b11211 | COc1ccc(SC2CC(=O)N2Cc2ccccc2)cc1 | 26 | 26 | [0.4008732 0.08173829 0.57072613 0.13056641] | [0.08088236 0.18837892 0.88970598 0.35703127] | 1H NMR | 300 MHz | CDCl3 | 7.37-7.27 (m, 5H), 7.24-7.17 (m, 2H), 6.90-6.80 (m, 2H), 4.73 (d, J = 15.1 Hz, 1H), 4.65 (dd, J = 4.9, 2.2 Hz, 1H), 4.12 (d, J = 15.1 Hz, 1H), 3.81 (s, 3H), 3.20 (ddd, J = 14.9, 4.9, 0.6 Hz, 1H), 2.78 (ddd, J = 14.9, 2.2, 1.0 Hz, 1H) | null | [('m', [], '5H', 7.37, 7.27), ('m', [], '2H', 7.24, 7.17), ('m', [], '2H', 6.9, 6.8), ('d', ['15.1Hz'], '1H', 4.73, 4.73), ('dd', ['4.9Hz', '2.2Hz'], '1H', 4.65, 4.65), ('d', ['15.1Hz'], '1H', 4.12, 4.12), ('s', [], '3H', 3.81, 3.81), ('ddd', ['14.9Hz', '4.9Hz', '0.6Hz'], '1H', 3.2, 3.2), ('ddd', ['14.9Hz', '2.2Hz', '1... | 17 | 9 | 17 |
10.1021_jacs.8b11211 | COc1ccc(SC2CC(=O)N2Cc2ccccc2)cc1 | 26 | 26 | [0.4008732 0.08173829 0.57072613 0.13056641] | [0.08088236 0.18837892 0.88970598 0.35703127] | 13C NMR | 75 MHz | CDCl3 | 165.3, 160.6, 137.0, 135.5, 128.8, 128.5, 127.8, 119.7, 114.9, 58.3, 55.4, 44.2, 43.9 | null | [(165.3, None, None), (160.6, None, None), (137.0, None, None), (135.5, None, None), (128.8, None, None), (128.5, None, None), (127.8, None, None), (119.7, None, None), (114.9, None, None), (58.3, None, None), (55.4, None, None), (44.2, None, None), (43.9, None, None)] | 17 | 13 | 13 |
10.1021_jacs.8b11211 | Fc1ccc(SSc2ccc(F)cc2)cc1 | 26 | 26 | [0.40137871 0.42500001 0.5702206 0.48750005] | [0.08189338 0.51562504 0.88869491 0.6476563 ] | 1H NMR | 300 MHz | CDCl3 | 7.52-7.39 (m, 4H), 7.11-6.93 (m, 4H) | null | [('m', [], '4H', 7.52, 7.39), ('m', [], '4H', 7.11, 6.93)] | 8 | 2 | 8 |
10.1021_jacs.8b11211 | Fc1ccc(SSc2ccc(F)cc2)cc1 | 26 | 26 | [0.40137871 0.42500001 0.5702206 0.48750005] | [0.08189338 0.51562504 0.88869491 0.6476563 ] | 13C NMR | 75 MHz | CDCl3 | 164.4, 161.1, 132.3 (2), 131.4, 131.3, 116.5, 116.2 | null | [(164.4, None, None), (161.1, None, None), (132.3, None, None), (131.4, None, None), (131.3, None, None), (116.5, None, None), (116.2, None, None)] | 12 | 4 | 7 |
10.1021_jacs.8b11211 | Fc1ccc(SSc2ccc(F)cc2)cc1 | 26 | 26 | [0.40137871 0.42500001 0.5702206 0.48750005] | [0.08189338 0.51562504 0.88869491 0.6476563 ] | 19F NMR | 282 MHz | CDCl3 | -113.5 (tt, J = 8.5, 5.1 Hz) | null | [(-113.5, 'tt', [8.5, 5.1])] | 2 | 1 | 1 |
10.1021_jacs.8b11211 | c1(C(C)(C)C)ccc(SSc2ccc(C(C)(C)C)cc2)cc1 | 26 | 26 | [0.38772979 0.67656253 0.58134196 0.73984381] | [0.08088236 0.76640628 0.88970598 0.89921878] | 1H NMR | 300 MHz | CDCl3 | 7.52 (dd, J = 8.6, 2.0 Hz, 4H), 7.39 (dd, J = 8.5, 1.7 Hz, 4H), 1.37 (s, 9H), 1.36 (s, 9H) | null | [('dd', ['8.6Hz', '2.0Hz'], '4H', 7.52, 7.52), ('dd', ['8.5Hz', '1.7Hz'], '4H', 7.39, 7.39), ('s', [], '9H', 1.37, 1.37), ('s', [], '9H', 1.36, 1.36)] | 26 | 3 | 26 |
10.1021_jacs.8b11211 | c1(C(C)(C)C)ccc(SSc2ccc(C(C)(C)C)cc2)cc1 | 26 | 26 | [0.38772979 0.67656253 0.58134196 0.73984381] | [0.08088236 0.76640628 0.88970598 0.89921878] | 13C NMR | 75 MHz | CDCl3 | 149.7, 149.3, 128.8, 124.0, 114.2, 111.5, 56.1, 56.0 | null | [(149.7, None, None), (149.3, None, None), (128.8, None, None), (124.0, None, None), (114.2, None, None), (111.5, None, None), (56.1, None, None), (56.0, None, None)] | 20 | 6 | 8 |
10.1021_jacs.8b11211 | c1(NC(C)=O)ccc(SSc2ccc(NC(C)=O)cc2)cc1 | 27 | 27 | [0.37711399 0.05 0.59347429 0.11357422] | [0.08138788 0.14121094 0.88920045 0.27285158] | 1H NMR | 300 MHz | DMSO-d6 | 10.14 (s, 2H), 7.63-7.56 (m, 4H), 7.46-7.39 (m, 4H), 2.04 (s, 6H) | null | [('s', [], '2H', 10.14, 10.14), ('m', [], '4H', 7.63, 7.56), ('m', [], '4H', 7.46, 7.39), ('s', [], '6H', 2.04, 2.04)] | 16 | 4 | 16 |
10.1021_jacs.8b11211 | c1(NC(C)=O)ccc(SSc2ccc(NC(C)=O)cc2)cc1 | 27 | 27 | [0.37711399 0.05 0.59347429 0.11357422] | [0.08138788 0.14121094 0.88920045 0.27285158] | 13C NMR | 75 MHz | DMSO-d6 | 168.5, 139.5, 130.1, 129.3, 119.7, 24.0 | null | [(168.5, None, None), (139.5, None, None), (130.1, None, None), (129.3, None, None), (119.7, None, None), (24.0, None, None)] | 16 | 6 | 6 |
10.1021_jacs.8b11211 | COc1ccc(SSc2ccc(OC)cc2)cc1 | 27 | 27 | [0.38318016 0.30078127 0.58690259 0.36484377] | [0.08138788 0.39121096 0.88920045 0.50390629] | 1H NMR | 300 MHz | CDCl3 | 7.43-7.38 (m, 4H), 6.86-6.81 (m, 4H), 3.80 (s, 6H) | null | [('m', [], '4H', 7.43, 7.38), ('m', [], '4H', 6.86, 6.81), ('s', [], '6H', 3.8, 3.8)] | 14 | 3 | 14 |
10.1021_jacs.8b11211 | COc1ccc(SSc2ccc(OC)cc2)cc1 | 27 | 27 | [0.38318016 0.30078127 0.58690259 0.36484377] | [0.08138788 0.39121096 0.88920045 0.50390629] | 13C NMR | 75 MHz | CDCl3 | 160.0, 132.7, 128.5, 114.7, 55.5 | null | [(160.0, None, None), (132.7, None, None), (128.5, None, None), (114.7, None, None), (55.5, None, None)] | 14 | 5 | 5 |
10.1021_jacs.8b11211 | O(c1ccc(SSc2ccc(OC(F)(F)F)cc2)cc1)C(F)(F)F | 27 | 27 | [0.3776195 0.53437505 0.59347429 0.59843753] | [0.08138788 0.6246094 0.88920045 0.75664066] | 1H NMR | 300 MHz | CDCl3 | 7.57-7.45 (m, 4H), 7.23-7.10 (m, 4H) | null | [('m', [], '4H', 7.57, 7.45), ('m', [], '4H', 7.23, 7.1)] | 8 | 2 | 8 |
10.1021_jacs.8b11211 | O(c1ccc(SSc2ccc(OC(F)(F)F)cc2)cc1)C(F)(F)F | 27 | 27 | [0.3776195 0.53437505 0.59347429 0.59843753] | [0.08138788 0.6246094 0.88920045 0.75664066] | 13C NMR | 75 MHz | CDCl3 | 148.8, 135.3, 129.4, 122.2, 121.8, 118.8 | null | [(148.8, None, None), (135.3, None, None), (129.4, None, None), (122.2, None, None), (121.8, None, None), (118.8, None, None)] | 14 | 5 | 6 |
10.1021_jacs.8b11211 | O(c1ccc(SSc2ccc(OC(F)(F)F)cc2)cc1)C(F)(F)F | 27 | 27 | [0.3776195 0.53437505 0.59347429 0.59843753] | [0.08138788 0.6246094 0.88920045 0.75664066] | 19F NMR | 282 MHz | CDCl3 | -58.0 | null | [(-58.0, None, None)] | 6 | 1 | 1 |
10.1021_jacs.8b11211 | COc1cccc(SN2C(=O)CCC2=O)c1 | 27 | 27 | [0.41098349 0.78476569 0.5585938 0.84062503] | [0.08290442 0.87578128 0.88869491 0.95078131] | 1H NMR | 300 MHz | CDCl3 | 7.29-7.21 (m, 1H), 7.19-7.10 (m, 2H), 6.88 (ddd, J = 8.2, 2.6, 1.2 Hz, 1H), 3.79 (s, 3H), 2.83 (s, 4H) | null | [('m', [], '1H', 7.29, 7.21), ('m', [], '2H', 7.19, 7.1), ('ddd', ['8.2Hz', '2.6Hz', '1.2Hz'], '1H', 6.88, 6.88), ('s', [], '3H', 3.79, 3.79), ('s', [], '4H', 2.83, 2.83)] | 11 | 6 | 11 |
10.1021_jacs.8b11211 | COc1cccc(SN2C(=O)CCC2=O)c1 | 27 | 27 | [0.41098349 0.78476569 0.5585938 0.84062503] | [0.08290442 0.87578128 0.88869491 0.95078131] | 13C NMR | 75 MHz | CDCl3 | 176.4, 160.1, 135.1, 130.3, 124.1, 116.9, 116.1, 55.6, 28.8 | null | [(176.4, None, None), (160.1, None, None), (135.1, None, None), (130.3, None, None), (124.1, None, None), (116.9, None, None), (116.1, None, None), (55.6, None, None), (28.8, None, None)] | 11 | 9 | 9 |
10.1021_jacs.8b11211 | Cc1cc(C)cc(SSc2cc(C)cc(C)c2)c1 | 28 | 28 | [0.40340077 0.20351564 0.56516545 0.2886719 ] | [0.08138788 0.29921877 0.88970598 0.41171877] | 1H NMR | 300 MHz | CDCl3 | 7.13 (s, 4H), 6.86 (s, 2H), 2.29 (s, 12H) | null | [('s', [], '4H', 7.13, 7.13), ('s', [], '2H', 6.86, 6.86), ('s', [], '12H', 2.29, 2.29)] | 18 | 3 | 18 |
10.1021_jacs.8b11211 | Cc1cc(C)cc(SSc2cc(C)cc(C)c2)c1 | 28 | 28 | [0.40340077 0.20351564 0.56516545 0.2886719 ] | [0.08138788 0.29921877 0.88970598 0.41171877] | 13C NMR | 75 MHz | CDCl3 | 138.9, 137.0, 129.1, 125.3, 21.4 | null | [(138.9, None, None), (137.0, None, None), (129.1, None, None), (125.3, None, None), (21.4, None, None)] | 16 | 5 | 5 |
10.1021_jacs.8b11211 | COc1ccc(SN2C(=O)CCC2=O)cc1OC | 28 | 28 | [0.41098349 0.44140629 0.55808827 0.49609379] | [0.08138788 0.53320316 0.88970598 0.78007816] | 1H NMR | 300 MHz | CDCl3 | 7.43 (dd, J = 8.3, 2.1 Hz, 1H), 7.33 (d, J = 2.1 Hz, 1H), 6.81 (d, J = 8.3 Hz, 1H), 3.88 (s, 3H), 3.88 (s, 3H), 2.77 (s, 4H) | null | [('dd', ['8.3Hz', '2.1Hz'], '1H', 7.43, 7.43), ('d', ['2.1Hz'], '1H', 7.33, 7.33), ('d', ['8.3Hz'], '1H', 6.81, 6.81), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.88, 3.88), ('s', [], '4H', 2.77, 2.77)] | 13 | 6 | 13 |
10.1021_jacs.8b11211 | COc1ccc(SN2C(=O)CCC2=O)cc1OC | 28 | 28 | [0.41098349 0.44140629 0.55808827 0.49609379] | [0.08138788 0.53320316 0.88970598 0.78007816] | 13C NMR | 75 MHz | CDCl3 | 176.7, 151.6, 149.1, 129.4, 124.7, 118.2, 111.3, 56.3, 56.1, 28.7 | null | [(176.7, None, None), (151.6, None, None), (149.1, None, None), (129.4, None, None), (124.7, None, None), (118.2, None, None), (111.3, None, None), (56.3, None, None), (56.1, None, None), (28.7, None, None)] | 12 | 10 | 10 |
10.1021_jacs.8b11211 | c1ccc2cc(SSc3ccc4ccccc4c3)ccc2c1 | 28 | 28 | [0.38722428 0.80781255 0.58235298 0.86718758] | [0.0823989 0.90000006 0.88717841 0.95468756] | 1H NMR | 300 MHz | CDCl3 | 8.01-7.97 (m, 2H), 7.83-7.76 (m, 4H), 7.76-7.71 (m, 2H), 7.62 (dd, J = 8.7, 1.9 Hz, 2H), 7.50-7.41 (m, 4H) | null | [('m', [], '2H', 8.01, 7.97), ('m', [], '4H', 7.83, 7.76), ('m', [], '2H', 7.76, 7.71), ('dd', ['8.7Hz', '1.9Hz'], '2H', 7.62, 7.62), ('m', [], '4H', 7.5, 7.41)] | 14 | 7 | 14 |
10.1021_jacs.8b11211 | c1ccc2cc(SSc3ccc4ccccc4c3)ccc2c1 | 28 | 28 | [0.38722428 0.80781255 0.58235298 0.86718758] | [0.0823989 0.90000006 0.88717841 0.95468756] | 13C NMR | 75 MHz | CDCl3 | 134.4, 133.6, 132.7, 129.1, 127.9, 127.6, 126.9, 126.7, 126.4, 125.8 | null | [(134.4, None, None), (133.6, None, None), (132.7, None, None), (129.1, None, None), (127.9, None, None), (127.6, None, None), (126.9, None, None), (126.7, None, None), (126.4, None, None), (125.8, None, None)] | 20 | 10 | 10 |
10.1021_jacs.8b11211 | CC(C)SN1C(=O)c2ccccc2C1=O | 29 | 29 | [0.42109376 0.20996096 0.54747244 0.27871095] | [0.08088236 0.31953128 0.88970598 0.54531252] | 1H NMR | 300 MHz | CDCl3 | 7.92-7.90 (m, 2H), 7.81-7.75 (m, 2H), 3.46 (hept, J = 6.7 Hz, 1H), 1.26 (d, J = 6.7 Hz, 6H) | null | [('m', [], '2H', 7.92, 7.9), ('m', [], '2H', 7.81, 7.75), ('hept', ['6.7Hz'], '1H', 3.46, 3.46), ('d', ['6.7Hz'], '6H', 1.26, 1.26)] | 11 | 4 | 11 |
10.1021_jacs.8b11211 | CC(C)SN1C(=O)c2ccccc2C1=O | 29 | 29 | [0.42109376 0.20996096 0.54747244 0.27871095] | [0.08088236 0.31953128 0.88970598 0.54531252] | 13C NMR | 75 MHz | CDCl3 | 168.9, 134.7, 132.1, 124.0, 41.5, 21.1 | null | [(168.9, None, None), (134.7, None, None), (132.1, None, None), (124.0, None, None), (41.5, None, None), (21.1, None, None)] | 11 | 6 | 6 |
10.1021_jacs.8b11211 | C(CSN1C(=O)CCC1=O)NC(=O)OC(C)(C)C | 29 | 29 | [0.411489 0.5773438 0.5601103 0.63359378] | [0.08088236 0.66875003 0.88920045 0.89609381] | 1H NMR | 300 MHz | CDCl3 | 5.45 (s, 1H), 3.23 (td, J = 6.5, 5.2 Hz, 2H), 2.96-2.86 (m, 2H), 2.85 (s, 4H), 1.44 (s, 9H) | null | [('s', [], '1H', 5.45, 5.45), ('td', ['6.5Hz', '5.2Hz'], '2H', 3.23, 3.23), ('m', [], '2H', 2.96, 2.86), ('s', [], '4H', 2.85, 2.85), ('s', [], '9H', 1.44, 1.44)] | 18 | 5 | 18 |
10.1021_jacs.8b11211 | C(CSN1C(=O)CCC1=O)NC(=O)OC(C)(C)C | 29 | 29 | [0.411489 0.5773438 0.5601103 0.63359378] | [0.08088236 0.66875003 0.88920045 0.89609381] | 13C NMR | 75 MHz | CDCl3 | 177.6, 155.9, 79.7, 38.9, 38.5, 28.8, 28.5 | null | [(177.6, None, None), (155.9, None, None), (79.7, None, None), (38.9, None, None), (38.5, None, None), (28.8, None, None), (28.5, None, None)] | 11 | 7 | 7 |
10.1021_jacs.8b11211 | CCCCC(CC)COC(=O)CCSN1C(=O)CCC1=O | 30 | 30 | [0.36953127 0.04284668 0.600046 0.1006836 ] | [0.09200368 0.12910157 0.87757355 0.36933595] | 1H NMR | 300 MHz | CDCl3 | 3.97 (dt, J = 5.9, 2.1 Hz, 2H), 3.12-3.00 (m, 2H), 2.81 (s, 4H), 2.74-2.69 (m, 2H), 1.61-1.51 (m, 1H), 1.40-1.23 (m, 8H), 0.90-0.85 (m, 6H) | null | [('dt', ['5.9Hz', '2.1Hz'], '2H', 3.97, 3.97), ('m', [], '2H', 3.12, 3.0), ('s', [], '4H', 2.81, 2.81), ('m', [], '2H', 2.74, 2.69), ('m', [], '1H', 1.61, 1.51), ('m', [], '8H', 1.4, 1.23), ('m', [], '6H', 0.9, 0.85)] | 25 | 11 | 25 |
10.1021_jacs.8b11211 | CCCCC(CC)COC(=O)CCSN1C(=O)CCC1=O | 30 | 30 | [0.36953127 0.04284668 0.600046 0.1006836 ] | [0.09200368 0.12910157 0.87757355 0.36933595] | 13C NMR | 75 MHz | CDCl3 | 177.3, 171.8, 67.6, 38.8, 35.0, 32.9, 30.4, 29.0, 28.8, 23.8, 23.1, 14.2, 11.1 | null | [(177.3, None, None), (171.8, None, None), (67.6, None, None), (38.8, None, None), (35.0, None, None), (32.9, None, None), (30.4, None, None), (29.0, None, None), (28.8, None, None), (23.8, None, None), (23.1, None, None), (14.2, None, None), (11.1, None, None)] | 15 | 13 | 13 |
10.1021_jacs.8b11211 | COc1ccc(SN2C(=O)CCC2=O)cc1 | 32 | 32 | [0.41098349 0.04758301 0.56061584 0.10205079] | [0.08088236 0.13906251 0.88970598 0.34843753] | 1H NMR | 300 MHz | CDCl3 | 7.88-7.58 (m, 2H), 6.94-6.71 (m, 2H), 3.79 (s, 3H), 2.74 (s, 4H) | null | [('m', [], '2H', 7.88, 7.58), ('m', [], '2H', 6.94, 6.71), ('s', [], '3H', 3.79, 3.79), ('s', [], '4H', 2.74, 2.74)] | 11 | 4 | 11 |
10.1021_jacs.8b11211 | COc1ccc(SN2C(=O)CCC2=O)cc1 | 32 | 32 | [0.41098349 0.04758301 0.56061584 0.10205079] | [0.08088236 0.13906251 0.88970598 0.34843753] | 13C NMR | 75 MHz | CDCl3 | 176.6, 161.9, 137.4, 124.6, 114.8, 55.5, 28.7 | null | [(176.6, None, None), (161.9, None, None), (137.4, None, None), (124.6, None, None), (114.8, None, None), (55.5, None, None), (28.7, None, None)] | 11 | 7 | 7 |
10.1021_jacs.8b11211 | C(CSN1C(=O)CCC1=O)(NC(=O)OC(C)(C)C)C(=O)OCC | 39 | 39 | [0.4155331 0.59648441 0.56516545 0.65507816] | [0.08189338 0.68867192 0.88869491 0.95156259] | 1H NMR | 300 MHz | CDCl3 | 5.77 (d, J = 8.5 Hz, 1H), 4.55 (s, 1H), 4.15 (q, J = 7.4 Hz, 2H), 3.67-3.45 (m, 1H), 3.01 (dd, J = 15.1, 5.6 Hz, 1H), 2.78 (s, 4H), 1.43 (s, 9H), 1.27 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.5Hz'], '1H', 5.77, 5.77), ('s', [], '1H', 4.55, 4.55), ('q', ['7.4Hz'], '2H', 4.15, 4.15), ('m', [], '1H', 3.67, 3.45), ('dd', ['15.1Hz', '5.6Hz'], '1H', 3.01, 3.01), ('s', [], '4H', 2.78, 2.78), ('s', [], '9H', 1.43, 1.43), ('t', ['7.1Hz'], '3H', 1.27, 1.27)] | 22 | 7 | 22 |
10.1021_jacs.8b11211 | C1([Sn](CCCC)(CCCC)CCCC)CC(=O)N1Cc1ccccc1 | 40 | 40 | [0.43423716 0.55781255 0.5454504 0.61093752] | [0.08138788 0.64921878 0.88970598 0.83828127] | 1H NMR | 300 MHz | CDCl3 | 7.36-7.21 (m, 5H), 4.80 (d, J = 15.4 Hz, 1H), 3.83 (d, J = 15.4 Hz, 1H), 3.48-3.39 (m, 1H), 3.35-3.24 (m, 1H), 3.04-2.89 (m, 1H), 1.49-1.36 (m, 6H), 1.32-1.20 (m, 6H), 0.89-0.82 (m, 15H) | null | [('m', [], '5H', 7.36, 7.21), ('d', ['15.4Hz'], '1H', 4.8, 4.8), ('d', ['15.4Hz'], '1H', 3.83, 3.83), ('m', [], '1H', 3.48, 3.39), ('m', [], '1H', 3.35, 3.24), ('m', [], '1H', 3.04, 2.89), ('m', [], '6H', 1.49, 1.36), ('m', [], '6H', 1.32, 1.2), ('m', [], '15H', 0.89, 0.82)] | 37 | 10 | 37 |
10.1021_jacs.8b11211 | C1([Sn](CCCC)(CCCC)CCCC)CC(=O)N1Cc1ccccc1 | 40 | 40 | [0.43423716 0.55781255 0.5454504 0.61093752] | [0.08138788 0.64921878 0.88970598 0.83828127] | 13C NMR | 75 MHz | CDCl3 | 167.3, 136.0, 128.7, 128.0, 127.6, 46.7, 41.2, 40.4, 29.2, 29.1, 28.9, 27.8, 27.7, 27.4, 27.0 (2), 13.6, 8.9 | null | [(167.3, None, None), (136.0, None, None), (128.7, None, None), (128.0, None, None), (127.6, None, None), (46.7, None, None), (41.2, None, None), (40.4, None, None), (29.2, None, None), (29.1, None, None), (28.9, None, None), (27.8, None, None), (27.7, None, None), (27.4, None, None), (27.0, None, None), (13.6, None, N... | 22 | 12 | 17 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.