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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(OC)cc1 | 12 | 12 | [0.1516117 0.48593752 0.38579518 0.56562504] | [0.14802163 0.57734379 0.84946742 0.85859379] | 13C NMR | 150 MHz | CDCl3 | 161.2, 147.6, 145.4, 143.5, 142.5, 139.7, 137.9, 136.4, 134.0, 131.4, 131.2, 130.6, 129.5, 128.84, 128.80, 128.77, 128.6, 128.5, 128.2, 128.0, 127.3, 126.4, 126.30, 126.26, 125.7, 124.8, 119.6, 113.6, 55.3, 34.0, 31.4 | null | [(161.2, None, None), (147.6, None, None), (145.4, None, None), (143.5, None, None), (142.5, None, None), (139.7, None, None), (137.9, None, None), (136.4, None, None), (134.0, None, None), (131.4, None, None), (131.2, None, None), (130.6, None, None), (129.5, None, None), (128.84, None, None), (128.8, None, None), (12... | 37 | 29 | 31 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(F)cc1 | 13 | 13 | [0.15244018 0.09472657 0.36287391 0.17382814] | [0.14802163 0.18515625 0.84946742 0.46796879] | 1H NMR | 600 MHz | CDCl3 | 7.44 (t, J = 7.5 Hz, 1H), 7.37 (d, J = 7.8 Hz, 1H), 7.34-7.26 (m, 10H), 7.23-7.19 (m, 1H), 7.10-7.06 (m, 2H), 6.97 (t, J = 7.5 Hz, 1H), 6.73 (t, J = 8.7 Hz, 2H), 6.69-6.67 (m, 1H), 6.27-6.24 (m, 2H), 5.94 (d, J = 7.8 Hz, 1H), 5.82 (d, J = 7.8 Hz, 1H), 4.66 (d, J = 17.4 Hz, 1H), 4.52 (d, J = 17.4 Hz, 1H), 4.12 (d, J = 1... | null | [('t', ['7.5Hz'], '1H', 7.44, 7.44), ('d', ['7.8Hz'], '1H', 7.37, 7.37), ('m', [], '10H', 7.34, 7.26), ('m', [], '1H', 7.23, 7.19), ('m', [], '2H', 7.1, 7.06), ('t', ['7.5Hz'], '1H', 6.97, 6.97), ('t', ['8.7Hz'], '2H', 6.73, 6.73), ('m', [], '1H', 6.69, 6.67), ('m', [], '2H', 6.27, 6.24), ('d', ['7.8Hz'], '1H', 5.94, 5... | 27 | 17 | 27 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(F)cc1 | 13 | 13 | [0.15244018 0.09472657 0.36287391 0.17382814] | [0.14802163 0.18515625 0.84946742 0.46796879] | 13C NMR | 150 MHz | CDCl3 | 163.8 (d, J = 249.2 Hz), 148.1, 144.5, 143.5, 143.2, 139.7, 137.9, 136.3, 136.09, 136.08, 133.8, 131.1, 130.5, 129.4, 129.1, 128.9, 128.7, 128.6, 128.3, 128.1, 127.4, 126.8 (d, J = 8.6 Hz), 126.5 (d, J = 10.8 Hz), 125.8, 124.9, 119.7, 115.3 (d, J = 22.4 Hz), 34.0, 31.5 | null | [(163.8, 'd', 249.2), (148.1, None, None), (144.5, None, None), (143.5, None, None), (143.2, None, None), (139.7, None, None), (137.9, None, None), (136.3, None, None), (136.09, None, None), (136.08, None, None), (133.8, None, None), (131.1, None, None), (130.5, None, None), (129.4, None, None), (129.1, None, None), (1... | 36 | 28 | 29 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(Cl)cc1 | 13 | 13 | [0.15105939 0.51562504 0.36977791 0.59531252] | [0.14857395 0.60546879 0.84891508 0.86406253] | 1H NMR | 600 MHz | CDCl3 | 7.43 (t, J = 7.5 Hz, 1H), 7.36 (d, J = 7.8 Hz, 1H), 7.35-7.26 (m, 10H), 7.23-7.20 (m, 1H), 7.10-7.06 (m, 2H), 7.02-6.98 (m, 3H), 6.70-6.67 (m, 1H), 6.21 (d, J = 8.4 Hz, 2H), 5.97 (d, J = 7.2 Hz, 1H), 5.81 (d, J = 7.8 Hz, 1H), 4.64 (d, J = 17.4 Hz, 1H), 4.51 (d, J = 16.8 Hz, 1H), 4.12 (d, J = 15.6 Hz, 1H), 4.05 (d, J = ... | null | [('t', ['7.5Hz'], '1H', 7.43, 7.43), ('d', ['7.8Hz'], '1H', 7.36, 7.36), ('m', [], '10H', 7.35, 7.26), ('m', [], '1H', 7.23, 7.2), ('m', [], '2H', 7.1, 7.06), ('m', [], '3H', 7.02, 6.98), ('m', [], '1H', 6.7, 6.67), ('d', ['8.4Hz'], '2H', 6.21, 6.21), ('d', ['7.2Hz'], '1H', 5.97, 5.97), ('d', ['7.8Hz'], '1H', 5.81, 5.8... | 27 | 17 | 27 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(Cl)cc1 | 13 | 13 | [0.15105939 0.51562504 0.36977791 0.59531252] | [0.14857395 0.60546879 0.84891508 0.86406253] | 13C NMR | 150 MHz | CDCl3 | 148.3, 144.2, 143.5, 143.4, 139.6, 139.4, 137.9, 136.4, 136.3, 133.8, 131.1, 130.5, 129.4, 129.2, 128.91, 128.88, 128.7, 128.31, 128.28, 128.1, 127.5, 126.52, 126.48, 126.0, 125.9, 125.0, 119.7, 34.0, 31.5 | null | [(148.3, None, None), (144.2, None, None), (143.5, None, None), (143.4, None, None), (139.6, None, None), (139.4, None, None), (137.9, None, None), (136.4, None, None), (136.3, None, None), (133.8, None, None), (131.1, None, None), (130.5, None, None), (129.4, None, None), (129.2, None, None), (128.91, None, None), (12... | 36 | 28 | 29 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(Br)cc1 | 14 | 14 | [0.15119747 0.09462891 0.36894942 0.17392578] | [0.14802163 0.20195314 0.84836274 0.4449219 ] | 1H NMR | 600 MHz | CDCl3 | 7.43 (t, J = 7.8 Hz, 1H), 7.37-7.34 (m, 2H), 7.33-7.26 (m, 9H), 7.23-7.20 (m, 1H), 7.17 (d, J = 8.4 Hz, 2H), 7.10-7.07 (m, 2H), 7.00 (t, J = 7.5 Hz, 1H), 6.70-6.67 (m, 1H), 6.14 (d, J = 8.4 Hz, 2H), 5.97 (d, J = 7.2 Hz, 1H), 5.81 (d, J = 7.8 Hz, 1H), 4.63 (d, J = 17.4 Hz, 1H), 4.51 (d, J = 16.8 Hz, 1H), 4.12 (d, J = 15... | null | [('t', ['7.8Hz'], '1H', 7.43, 7.43), ('m', [], '2H', 7.37, 7.34), ('m', [], '9H', 7.33, 7.26), ('m', [], '1H', 7.23, 7.2), ('d', ['8.4Hz'], '2H', 7.17, 7.17), ('m', [], '2H', 7.1, 7.07), ('t', ['7.5Hz'], '1H', 7.0, 7.0), ('m', [], '1H', 6.7, 6.67), ('d', ['8.4Hz'], '2H', 6.14, 6.14), ('d', ['7.2Hz'], '1H', 5.97, 5.97),... | 27 | 17 | 27 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(Br)cc1 | 14 | 14 | [0.15119747 0.09462891 0.36894942 0.17392578] | [0.14802163 0.20195314 0.84836274 0.4449219 ] | 13C NMR | 150 MHz | CDCl3 | 148.3, 144.1, 143.5, 143.4, 140.1, 139.6, 137.8, 136.3, 133.8, 131.2, 131.1, 130.4, 129.4, 128.92, 128.87, 128.73, 128.71, 128.3, 128.1, 127.5, 126.52, 126.49, 126.2, 125.9, 125.0, 124.7, 119.7, 34.0, 31.5 | null | [(148.3, None, None), (144.1, None, None), (143.5, None, None), (143.4, None, None), (140.1, None, None), (139.6, None, None), (137.8, None, None), (136.3, None, None), (133.8, None, None), (131.2, None, None), (131.1, None, None), (130.4, None, None), (129.4, None, None), (128.92, None, None), (128.87, None, None), (1... | 36 | 28 | 29 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(I)cc1 | 14 | 14 | [0.1536829 0.48671876 0.35900769 0.56640629] | [0.1474693 0.57656251 0.84891508 0.83437501] | 1H NMR | 600 MHz | CDCl3 | 7.42 (t, J = 7.8 Hz, 1H), 7.38-7.30 (m, 6H), 7.28-7.24 (m, 7H), 7.21-7.19 (m, 1H), 7.09-7.05 (m, 2H), 6.99 (t, J = 7.5 Hz, 1H), 6.67 (t, J = 7.5 Hz, 1H), 6.00 (d, J = 7.8 Hz, 2H), 5.97 (d, J = 7.8 Hz, 1H), 5.81 (d, J = 7.8 Hz, 1H), 4.63 (d, J = 17.4 Hz, 1H), 4.50 (d, J = 17.4 Hz, 1H), 4.11 (d, J = 15.6 Hz, 1H), 4.04 (d... | null | [('t', ['7.8Hz'], '1H', 7.42, 7.42), ('m', [], '6H', 7.38, 7.3), ('m', [], '7H', 7.28, 7.24), ('m', [], '1H', 7.21, 7.19), ('m', [], '2H', 7.09, 7.05), ('t', ['7.5Hz'], '1H', 6.99, 6.99), ('t', ['7.5Hz'], '1H', 6.67, 6.67), ('d', ['7.8Hz'], '2H', 6.0, 6.0), ('d', ['7.8Hz'], '1H', 5.97, 5.97), ('d', ['7.8Hz'], '1H', 5.8... | 27 | 17 | 27 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(I)cc1 | 14 | 14 | [0.1536829 0.48671876 0.35900769 0.56640629] | [0.1474693 0.57656251 0.84891508 0.83437501] | 13C NMR | 150 MHz | CDCl3 | 148.2, 144.0, 143.5, 143.4, 140.9, 139.6, 137.8, 137.1, 136.2, 133.7, 131.1, 130.4, 129.3, 129.1, 128.9, 128.8, 128.69, 128.66, 128.2, 128.1, 127.5, 126.5, 126.4, 126.2, 125.9, 124.9, 119.7, 96.8, 33.9, 31.5 | null | [(148.2, None, None), (144.0, None, None), (143.5, None, None), (143.4, None, None), (140.9, None, None), (139.6, None, None), (137.8, None, None), (137.1, None, None), (136.2, None, None), (133.7, None, None), (131.1, None, None), (130.4, None, None), (129.3, None, None), (129.1, None, None), (128.9, None, None), (128... | 36 | 28 | 30 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2ccccc2)S(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 | 15 | 15 | [0.1509213 0.09477539 0.37281567 0.17402344] | [0.14802163 0.1881836 0.84946742 0.46718751] | 1H NMR | 600 MHz | CDCl3 | 7.47 (d, J = 7.2 Hz, 2H), 7.43 (t, J = 7.5 Hz, 1H), 7.41-7.37 (m, 3H), 7.35-7.26 (m, 13H), 7.21-7.19 (m, 1H), 7.08 (d, J = 7.2 Hz, 1H), 7.05 (t, J = 7.5 Hz, 1H), 6.92 (t, J = 7.8 Hz, 1H), 6.66 (t, J = 7.5 Hz, 1H), 6.43 (d, J = 7.8 Hz, 2H), 6.00 (d, J = 7.8 Hz, 1H), 5.84 (d, J = 7.8 Hz, 1H), 4.69 (d, J = 17.4 Hz, 1H), 4... | null | [('d', ['7.2Hz'], '2H', 7.47, 7.47), ('t', ['7.5Hz'], '1H', 7.43, 7.43), ('m', [], '3H', 7.41, 7.37), ('m', [], '13H', 7.35, 7.26), ('m', [], '1H', 7.21, 7.19), ('d', ['7.2Hz'], '1H', 7.08, 7.08), ('t', ['7.5Hz'], '1H', 7.05, 7.05), ('t', ['7.8Hz'], '1H', 6.92, 6.92), ('t', ['7.5Hz'], '1H', 6.66, 6.66), ('d', ['7.8Hz']... | 32 | 20 | 32 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2ccccc2)S(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 | 15 | 15 | [0.1509213 0.09477539 0.37281567 0.17402344] | [0.14802163 0.1881836 0.84946742 0.46718751] | 13C NMR | 150 MHz | CDCl3 | 147.9, 144.9, 143.5, 143.0, 142.9, 139.7, 139.60, 139.56, 137.9, 136.4, 133.9, 131.1, 130.6, 129.3, 128.9, 128.8, 128.7, 128.6, 128.5, 128.2, 128.0, 127.8, 127.3, 127.0, 126.7, 126.41, 126.36, 125.7, 125.0, 124.9, 119.6, 34.0, 31.5 | null | [(147.9, None, None), (144.9, None, None), (143.5, None, None), (143.0, None, None), (142.9, None, None), (139.7, None, None), (139.6, None, None), (139.56, None, None), (137.9, None, None), (136.4, None, None), (133.9, None, None), (131.1, None, None), (130.6, None, None), (129.3, None, None), (128.9, None, None), (12... | 42 | 32 | 33 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2C1=C(c1ccccc1)S(=O)c1cccc2ccccc12 | 15 | 15 | [0.1502309 0.50625001 0.33249634 0.61250004] | [0.1474693 0.62578128 0.84891508 0.90468751] | 1H NMR | 600 MHz | CDCl3 | 7.76 (d, J = 8.4 Hz, 1H), 7.70 (d, J = 8.4 Hz, 1H), 7.46 (d, J = 7.8 Hz, 2H), 7.39-7.34 (m, 4H), 7.33-7.29 (m, 6H), 7.27-7.22 (m, 2H), 7.19 (t, J = 7.8 Hz, 1H), 7.14-7.12 (m, 1H), 7.09-7.06 (m, 2H), 7.03 (t, J = 7.5 Hz, 1H), 6.89 (d, J = 8.4 Hz, 1H), 6.62 (t, J = 7.8 Hz, 1H), 6.57 (t, J = 7.5 Hz, 1H), 5.77 (d, J = 7.8 ... | null | [('d', ['8.4Hz'], '1H', 7.76, 7.76), ('d', ['8.4Hz'], '1H', 7.7, 7.7), ('d', ['7.8Hz'], '2H', 7.46, 7.46), ('m', [], '4H', 7.39, 7.34), ('m', [], '6H', 7.33, 7.29), ('m', [], '2H', 7.27, 7.22), ('t', ['7.8Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 7.14, 7.12), ('m', [], '2H', 7.09, 7.06), ('t', ['7.5Hz'], '1H', 7.03, 7.0... | 30 | 22 | 30 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2C1=C(c1ccccc1)S(=O)c1cccc2ccccc12 | 15 | 15 | [0.1502309 0.50625001 0.33249634 0.61250004] | [0.1474693 0.62578128 0.84891508 0.90468751] | 13C NMR | 150 MHz | CDCl3 | 148.4, 144.7, 144.1, 143.5, 139.1, 137.9, 136.6, 135.9, 134.0, 132.7, 131.9, 130.6, 129.6, 128.9, 128.8, 128.70, 128.68, 128.6, 128.4, 128.29, 128.26, 128.1, 128.0, 126.9, 126.8, 126.6, 126.5, 126.0, 125.7, 125.5, 125.0, 124.9, 121.6, 119.6, 34.3, 31.6 | null | [(148.4, None, None), (144.7, None, None), (144.1, None, None), (143.5, None, None), (139.1, None, None), (137.9, None, None), (136.6, None, None), (135.9, None, None), (134.0, None, None), (132.7, None, None), (131.9, None, None), (130.6, None, None), (129.6, None, None), (128.9, None, None), (128.8, None, None), (128... | 40 | 34 | 36 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc2ccccc2c1 | 16 | 16 | [0.15064514 0.13808594 0.36839711 0.2279297 ] | [0.14691699 0.23554688 0.84836274 0.54140626] | 1H NMR | 600 MHz | CDCl3 | 7.73 (d, J = 8.4 Hz, 1H), 7.53 (d, J = 8.4 Hz, 1H), 7.50-7.41 (m, 5H), 7.36 (d, J = 4.8 Hz, 4H), 7.33-7.30 (m, 5H), 7.28-7.26 (m, 1H), 7.24-7.21 (m, 1H), 7.10 (d, J = 7.2 Hz, 1H), 7.07 (t, J = 7.5 Hz, 1H), 6.92 (s, 1H), 6.74 (t, J = 7.8 Hz, 1H), 6.66 (t, J = 7.5 Hz, 1H), 6.32 (d, J = 9.0 Hz, 1H), 5.82 (d, J = 7.8 Hz, 1... | null | [('d', ['8.4Hz'], '1H', 7.73, 7.73), ('d', ['8.4Hz'], '1H', 7.53, 7.53), ('m', [], '5H', 7.5, 7.41), ('d', ['4.8Hz'], '4H', 7.36, 7.36), ('m', [], '5H', 7.33, 7.3), ('m', [], '1H', 7.28, 7.26), ('m', [], '1H', 7.24, 7.21), ('d', ['7.2Hz'], '1H', 7.1, 7.1), ('t', ['7.5Hz'], '1H', 7.07, 7.07), ('s', [], '1H', 6.92, 6.92)... | 30 | 22 | 30 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc2ccccc2c1 | 16 | 16 | [0.15064514 0.13808594 0.36839711 0.2279297 ] | [0.14691699 0.23554688 0.84836274 0.54140626] | 13C NMR | 150 MHz | CDCl3 | 148.0, 144.8, 143.6, 143.2, 139.7, 138.01, 137.95, 136.4, 134.1, 133.9, 132.4, 131.2, 130.5, 129.2, 129.00, 128.97, 128.9, 128.7, 128.6, 128.30, 128.28, 128.1, 127.9, 127.7, 127.3, 126.54, 126.50, 125.8, 125.4, 125.0, 120.5, 119.7, 34.1, 31.5 | null | [(148.0, None, None), (144.8, None, None), (143.6, None, None), (143.2, None, None), (139.7, None, None), (138.01, None, None), (137.95, None, None), (136.4, None, None), (134.1, None, None), (133.9, None, None), (132.4, None, None), (131.2, None, None), (130.5, None, None), (129.2, None, None), (129.0, None, None), (1... | 40 | 34 | 34 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1cccc(Cl)c1 | 16 | 16 | [0.15133554 0.58437501 0.34575201 0.6640625 ] | [0.14802163 0.67421876 0.84946742 0.88515626] | 1H NMR | 600 MHz | CDCl3 | 7.44 (t, J = 7.5 Hz, 1H), 7.37-7.32 (m, 4H), 7.30-7.28 (m, 7H), 7.23-7.22 (m, 1H), 7.17 (d, J = 7.8 Hz, 1H), 7.10-7.07 (m, 2H), 6.98 (t, J = 7.8 Hz, 2H), 6.69 (t, J = 7.2 Hz, 1H), 6.28 (d, J = 7.8 Hz, 1H), 6.15 (s, 1H), 5.97 (d, J = 7.8 Hz, 1H), 5.83 (d, J = 7.8 Hz, 1H), 4.63 (d, J = 17.4 Hz, 1H), 4.52 (d, J = 17.4 Hz,... | null | [('t', ['7.5Hz'], '1H', 7.44, 7.44), ('m', [], '4H', 7.37, 7.32), ('m', [], '7H', 7.3, 7.28), ('m', [], '1H', 7.23, 7.22), ('d', ['7.8Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 7.1, 7.07), ('t', ['7.8Hz'], '2H', 6.98, 6.98), ('t', ['7.2Hz'], '1H', 6.69, 6.69), ('d', ['7.8Hz'], '1H', 6.28, 6.28), ('s', [], '1H', 6.15, 6.1... | 27 | 19 | 27 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1cccc(Cl)c1 | 16 | 16 | [0.15133554 0.58437501 0.34575201 0.6640625 ] | [0.14802163 0.67421876 0.84946742 0.88515626] | 13C NMR | 150 MHz | CDCl3 | 148.3, 144.0, 143.5, 143.1, 139.4, 137.9, 136.3, 134.4, 133.8, 131.1, 130.4, 130.3, 129.3, 129.2, 129.0, 128.82, 128.77, 128.7, 128.3, 128.2, 127.4, 126.8, 126.5, 125.9, 125.0, 124.5, 122.8, 119.8, 34.0, 31.5 | null | [(148.3, None, None), (144.0, None, None), (143.5, None, None), (143.1, None, None), (139.4, None, None), (137.9, None, None), (136.3, None, None), (134.4, None, None), (133.8, None, None), (131.1, None, None), (130.4, None, None), (130.3, None, None), (129.3, None, None), (129.2, None, None), (129.0, None, None), (128... | 36 | 30 | 30 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2C1=C(c1ccccc1)S(=O)c1ccccc1Cl | 17 | 17 | [0.15050707 0.17070314 0.33249634 0.26406251] | [0.14802163 0.28007814 0.84836274 0.51250003] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.34 (m, 5H), 7.30-7.26 (m, 6H), 7.23-7.19 (m, 4H), 7.06-7.00 (m, 4H), 6.90 (t, J = 7.5 Hz, 1H), 6.68-6.65 (m, 1H), 6.22 (d, J = 7.8 Hz, 1H), 5.86 (d, J = 7.8 Hz, 1H), 4.84 (d, J = 17.4 Hz, 1H), 4.56 (d, J = 17.4 Hz, 1H), 4.08 (d, J = 15.6 Hz, 1H), 4.03 (d, J = 15.6 Hz, 1H) | null | [('m', [], '5H', 7.36, 7.34), ('m', [], '6H', 7.3, 7.26), ('m', [], '4H', 7.23, 7.19), ('m', [], '4H', 7.06, 7.0), ('t', ['7.5Hz'], '1H', 6.9, 6.9), ('m', [], '1H', 6.68, 6.65), ('d', ['7.8Hz'], '1H', 6.22, 6.22), ('d', ['7.8Hz'], '1H', 5.86, 5.86), ('d', ['17.4Hz'], '1H', 4.84, 4.84), ('d', ['17.4Hz'], '1H', 4.56, 4.5... | 27 | 19 | 27 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2C1=C(c1ccccc1)S(=O)c1ccccc1Cl | 17 | 17 | [0.15050707 0.17070314 0.33249634 0.26406251] | [0.14802163 0.28007814 0.84836274 0.51250003] | 13C NMR | 150 MHz | CDCl3 | 147.9, 145.0, 143.7, 141.9, 139.8, 139.4, 138.0, 136.7, 134.9, 131.5, 130.3, 130.1, 129.0, 128.9, 128.63, 128.61, 128.5, 128.4, 128.3, 128.2, 127.9, 127.4, 126.9, 126.4, 126.3, 125.6, 124.9, 119.6, 34.1, 31.6 | null | [(147.9, None, None), (145.0, None, None), (143.7, None, None), (141.9, None, None), (139.8, None, None), (139.4, None, None), (138.0, None, None), (136.7, None, None), (134.9, None, None), (131.5, None, None), (130.3, None, None), (130.1, None, None), (129.0, None, None), (128.9, None, None), (128.63, None, None), (12... | 36 | 30 | 30 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2C1=C(c1ccccc1)S(=O)c1ccc(F)cc1F | 17 | 17 | [0.1516117 0.55625002 0.3609408 0.65156254] | [0.1474693 0.66718754 0.84891508 0.90000006] | 1H NMR | 600 MHz | CDCl3 | 7.40 (t, J = 7.5 Hz, 1H), 7.35-7.30 (m, 6H), 7.27-7.23 (m, 5H), 7.20-7.17 (m, 1H), 7.05-7.02 (m, 3H), 6.94-6.90 (m, 1H), 6.78-6.74 (m, 1H), 6.73-6.70 (m, 1H), 6.68-6.66 (m, 1H), 6.26 (d, J = 7.8 Hz, 1H), 5.87 (d, J = 7.8 Hz, 1H), 4.59 (d, J = 17.4 Hz, 1H), 4.51 (d, J = 17.4 Hz, 1H), 4.05 (d, J = 15.6 Hz, 1H), 3.99 (d, ... | null | [('t', ['7.5Hz'], '1H', 7.4, 7.4), ('m', [], '6H', 7.35, 7.3), ('m', [], '5H', 7.27, 7.23), ('m', [], '1H', 7.2, 7.17), ('m', [], '3H', 7.05, 7.02), ('m', [], '1H', 6.94, 6.9), ('m', [], '1H', 6.78, 6.74), ('m', [], '1H', 6.73, 6.7), ('m', [], '1H', 6.68, 6.66), ('d', ['7.8Hz'], '1H', 6.26, 6.26), ('d', ['7.8Hz'], '1H'... | 26 | 18 | 26 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2C1=C(c1ccccc1)S(=O)c1ccc(F)cc1F | 17 | 17 | [0.1516117 0.55625002 0.3609408 0.65156254] | [0.1474693 0.66718754 0.84891508 0.90000006] | 13C NMR | 150 MHz | CDCl3 | 164.7 (dd, J = 10.7, 252.1 Hz), 157.6 (dd, J = 12.4, 248.9 Hz), 148.0, 144.3, 143.7, 142.6, 139.3, 137.8, 136.4, 134.3, 131.1, 130.5, 129.3, 129.1, 128.9 (dd, J = 3.4, 10.1 Hz), 128.7, 128.62, 128.60, 128.4, 128.3 128.0, 127.6, 126.4, 126.3, 125.7, 125.1 (dd, J = 3.2, 16.7 Hz), 124.8, 119.7, 111.8 (dd, J = 2.8, 21.7 Hz... | null | [(164.7, 'dd', [10.7, 252.1]), (128.3, None, None), (157.6, 'dd', [12.4, 248.9]), (148.0, None, None), (144.3, None, None), (143.7, None, None), (142.6, None, None), (139.3, None, None), (137.8, None, None), (136.4, None, None), (134.3, None, None), (131.1, None, None), (130.5, None, None), (129.3, None, None), (129.1,... | 36 | 30 | 32 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1cccs1 | 18 | 18 | [0.15133554 0.18671876 0.32200227 0.26757814] | [0.14802163 0.27871095 0.84836274 0.53828129] | 1H NMR | 600 MHz | CDCl3 | 7.49-7.45 (m, 2H), 7.39 (t, J = 6.9 Hz, 1H), 7.32 (t, J = 7.5 Hz, 2H), 7.28-7.24 (m, 8H), 7.18-7.16 (m, 1H), 7.09-7.03 (m, 3H), 6.76 (t, J = 4.2 Hz, 1H), 6.69-6.67 (m, 1H), 6.30 (d, J = 7.8 Hz, 1H), 5.95 (d, J = 3.6 Hz, 1H), 5.89 (d, J = 7.8 Hz, 1H), 4.60 (d, J = 17.4 Hz, 1H), 4.45 (d, J = 17.4 Hz, 1H), 4.05 (d, J = 15... | null | [('m', [], '2H', 7.49, 7.45), ('t', ['6.9Hz'], '1H', 7.39, 7.39), ('t', ['7.5Hz'], '2H', 7.32, 7.32), ('m', [], '8H', 7.28, 7.24), ('m', [], '1H', 7.18, 7.16), ('m', [], '3H', 7.09, 7.03), ('t', ['4.2Hz'], '1H', 6.76, 6.76), ('m', [], '1H', 6.69, 6.67), ('d', ['7.8Hz'], '1H', 6.3, 6.3), ('d', ['3.6Hz'], '1H', 5.95, 5.9... | 26 | 18 | 26 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1cccs1 | 18 | 18 | [0.15133554 0.18671876 0.32200227 0.26757814] | [0.14802163 0.27871095 0.84836274 0.53828129] | 13C NMR | 150 MHz | CDCl3 | 148.0, 145.3, 143.7, 143.5, 142.4, 139.5, 137.8, 136.3, 133.5, 131.0, 130.6, 130.4, 129.5, 129.0, 128.82, 128.78, 128.6, 128.5, 128.17, 128.15, 127.64, 127.63, 127.0, 126.4, 126.3, 125.8, 124.9, 119.6, 34.1, 31.4 | null | [(148.0, None, None), (145.3, None, None), (143.7, None, None), (143.5, None, None), (142.4, None, None), (139.5, None, None), (137.8, None, None), (136.3, None, None), (133.5, None, None), (131.0, None, None), (130.6, None, None), (130.4, None, None), (129.5, None, None), (129.0, None, None), (128.82, None, None), (12... | 34 | 28 | 30 |
10.1021_acs.orglett.1c02942 | C(=CS(=O)/C(=C1\C(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc21)c1ccccc1)c1ccccc1 | 18 | 18 | [0.15133554 0.57460939 0.33636259 0.65351567] | [0.14802163 0.66640626 0.84836274 0.90156254] | 1H NMR | 600 MHz | CDCl3 | 7.50-7.48 (m, 1H), 7.43-7.41 (m, 1H), 7.37-7.35 (m, 3H), 7.30-7.18 (m, 12H), 7.11-7.07 (m, 2H), 7.01-6.99 (m, 2H), 6.81 (d, J = 7.2 Hz, 1H), 6.73-6.70 (m, 1H), 6.20 (d, J = 15.6 Hz, 1H), 5.87 (d, J = 7.8 Hz, 1H), 5.11 (d, J = 15.6 Hz, 1H), 4.51 (d, J = 17.4 Hz, 1H), 4.46 (d, J = 17.4 Hz, 1H), 4.07 (d, J = 15.6 Hz, 1H),... | null | [('m', [], '1H', 7.5, 7.48), ('m', [], '1H', 7.43, 7.41), ('m', [], '3H', 7.37, 7.35), ('m', [], '12H', 7.3, 7.18), ('m', [], '2H', 7.11, 7.07), ('m', [], '2H', 7.01, 6.99), ('d', ['7.2Hz'], '1H', 6.81, 6.81), ('m', [], '1H', 6.73, 6.7), ('d', ['15.6Hz'], '1H', 6.2, 6.2), ('d', ['7.8Hz'], '1H', 5.87, 5.87), ('d', ['15.... | 30 | 20 | 30 |
10.1021_acs.orglett.1c02942 | C(=CS(=O)/C(=C1\C(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc21)c1ccccc1)c1ccccc1 | 18 | 18 | [0.15133554 0.57460939 0.33636259 0.65351567] | [0.14802163 0.66640626 0.84836274 0.90156254] | 13C NMR | 150 MHz | CDCl3 | 147.4, 143.6, 143.4, 142.0, 139.9, 138.0, 136.3, 136.2, 134.2, 133.8, 131.7, 130.2, 130.0, 129.1, 129.0, 128.9, 128.83, 128.77, 128.64, 128.58, 128.3, 128.2, 128.0, 127.5, 127.3, 126.5, 126.4, 125.7, 124.8, 119.5, 33.8, 31.4 | null | [(147.4, None, None), (143.6, None, None), (143.4, None, None), (142.0, None, None), (139.9, None, None), (138.0, None, None), (136.3, None, None), (136.2, None, None), (134.2, None, None), (133.8, None, None), (131.7, None, None), (130.2, None, None), (130.0, None, None), (129.1, None, None), (129.0, None, None), (128... | 38 | 30 | 32 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2ccc(C)cc2)S(=O)c2ccc(C)cc2)c2cc(C)ccc21 | 19 | 19 | [0.15147363 0.13750001 0.3766819 0.23554688] | [0.1474693 0.24765627 0.84836274 0.50664065] | 1H NMR | 600 MHz | CDCl3 | 7.31-7.28 (m, 4H), 7.26 (d, J = 4.2 Hz, 4H), 7.24-7.21 (m, 3H), 7.20-7.18 (m, 1H), 6.95 (d, J = 7.8 Hz, 1H), 6.90-6.86 (m, 3H), 6.79 (d, J = 7.8 Hz, 1H), 6.35 (d, J = 8.4 Hz, 2H), 5.81 (d, J = 7.8 Hz, 1H), 5.59 (s, 1H), 4.62 (d, J = 17.4 Hz, 1H), 4.48 (d, J = 17.4 Hz, 1H), 4.08 (d, J = 15.6 Hz, 1H), 4.01 (d, J = 16.2 H... | null | [('m', [], '4H', 7.31, 7.28), ('d', ['4.2Hz'], '4H', 7.26, 7.26), ('m', [], '3H', 7.24, 7.21), ('m', [], '1H', 7.2, 7.18), ('d', ['7.8Hz'], '1H', 6.95, 6.95), ('m', [], '3H', 6.9, 6.86), ('d', ['7.8Hz'], '1H', 6.79, 6.79), ('d', ['8.4Hz'], '2H', 6.35, 6.35), ('d', ['7.8Hz'], '1H', 5.81, 5.81), ('s', [], '1H', 5.59, 5.5... | 34 | 18 | 34 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2ccc(C)cc2)S(=O)c2ccc(C)cc2)c2cc(C)ccc21 | 19 | 19 | [0.15147363 0.13750001 0.3766819 0.23554688] | [0.1474693 0.24765627 0.84836274 0.50664065] | 13C NMR | 150 MHz | CDCl3 | 147.6, 145.4, 143.2, 140.9, 140.3, 139.8, 138.3, 138.2, 137.8, 136.9, 135.3, 133.3, 131.5, 129.2, 129.1, 128.82, 128.78, 128.71, 128.69, 128.6, 128.3, 127.9, 126.4, 126.3, 124.7, 119.2, 34.0, 31.6, 21.4, 21.3, 21.2 | null | [(147.6, None, None), (145.4, None, None), (143.2, None, None), (140.9, None, None), (140.3, None, None), (139.8, None, None), (138.3, None, None), (138.2, None, None), (137.8, None, None), (136.9, None, None), (135.3, None, None), (133.3, None, None), (131.5, None, None), (129.2, None, None), (129.1, None, None), (128... | 39 | 31 | 31 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2ccc(CC)cc2)S(=O)c2ccc(C)cc2)c2cc(CC)ccc21 | 19 | 19 | [0.15147363 0.55390629 0.3766819 0.65234375] | [0.14857395 0.6640625 0.84781045 0.89843757] | 1H NMR | 600 MHz | CDCl3 | 7.29 (d, J = 4.2 Hz, 4H), 7.27-7.22 (m, 7H), 7.21-7.17 (m, 1H), 6.96 (d, J = 7.8 Hz, 1H), 6.90-6.86 (m, 3H), 6.82 (d, J = 7.8 Hz, 1H), 6.35 (d, J = 7.8 Hz, 2H), 5.84 (d, J = 7.8 Hz, 1H), 5.58 (s, 1H), 4.64 (d, J = 17.4 Hz, 1H), 4.48 (d, J = 17.4 Hz, 1H), 4.08 (d, J = 15.6 Hz, 1H), 4.01 (d, J = 15.6 Hz, 1H), 2.64-2.60(m... | null | [('d', ['4.2Hz'], '4H', 7.29, 7.29), ('m', [], '7H', 7.27, 7.22), ('m', [], '1H', 7.21, 7.17), ('d', ['7.8Hz'], '1H', 6.96, 6.96), ('m', [], '3H', 6.9, 6.86), ('d', ['7.8Hz'], '1H', 6.82, 6.82), ('d', ['7.8Hz'], '2H', 6.35, 6.35), ('d', ['7.8Hz'], '1H', 5.84, 5.84), ('s', [], '1H', 5.58, 5.58), ('d', ['17.4Hz'], '1H', ... | 38 | 20 | 38 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2ccc(C(C)(C)C)cc2)S(=O)c2ccc(C)cc2)c2cc(C(C)(C)C)ccc21 | 20 | 20 | [0.15133554 0.16933595 0.37447262 0.2669922 ] | [0.1474693 0.28515627 0.84836274 0.6171875 ] | 1H NMR | 600 MHz | CDCl3 | 7.47 (d, J = 8.4 Hz, 1H), 7.30-7.26 (m, 9H), 7.23-7.20 (m, 2H), 7.06 (d, J = 7.8 Hz, 1H), 7.02 (d, J = 8.4 Hz, 1H), 6.99 (d, J = 7.8 Hz, 1H), 6.88 (d, J = 7.8 Hz, 2H), 6.33 (d, J = 7.8 Hz, 2H), 6.00 (s, 1H), 5.88 (d, J = 8.4 Hz, 1H), 4.65 (d, J = 16.8 Hz, 1H), 4.50 (d, J = 16.8 Hz, 1H), 4.09 (d, J = 15.6 Hz, 1H), 4.01 ... | null | [('d', ['8.4Hz'], '1H', 7.47, 7.47), ('m', [], '9H', 7.3, 7.26), ('m', [], '2H', 7.23, 7.2), ('d', ['7.8Hz'], '1H', 7.06, 7.06), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('d', ['7.8Hz'], '1H', 6.99, 6.99), ('d', ['7.8Hz'], '2H', 6.88, 6.88), ('d', ['7.8Hz'], '2H', 6.33, 6.33), ('s', [], '1H', 6.0, 6.0), ('d', ['8.4Hz'], '1H... | 46 | 18 | 46 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2ccc(C(C)(C)C)cc2)S(=O)c2ccc(C)cc2)c2cc(C(C)(C)C)ccc21 | 20 | 20 | [0.15133554 0.16933595 0.37447262 0.2669922 ] | [0.1474693 0.28515627 0.84836274 0.6171875 ] | 13C NMR | 150 MHz | CDCl3 | 151.4, 148.6, 147.5, 145.0, 143.1, 140.9, 140.3, 139.8, 138.1, 137.7, 136.4, 133.6, 131.2, 129.1, 128.8, 128.7, 128.6, 128.3, 128.0, 126.4, 126.2, 125.14, 125.05, 124.7, 124.4, 123.3, 118.9, 34.6, 34.5, 34.0, 31.6, 31.3, 30.9, 21.2 | null | [(151.4, None, None), (148.6, None, None), (147.5, None, None), (145.0, None, None), (143.1, None, None), (140.9, None, None), (140.3, None, None), (139.8, None, None), (138.1, None, None), (137.7, None, None), (136.4, None, None), (133.6, None, None), (131.2, None, None), (129.1, None, None), (128.8, None, None), (128... | 45 | 33 | 34 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccc(F)cc2/C1=C(\c1ccc(F)cc1)S(=O)c1ccc(C)cc1 | 20 | 20 | [0.15133554 0.66171881 0.37447262 0.76171882] | [0.14802163 0.77187501 0.84725811 0.88437506] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.31 (m, 3H), 7.29-7.24 (m, 7H), 7.20-7.18 (m, 1H), 7.15-7.12 (m, 1H), 6.98-6.96 (m, 1H), 6.90 (d, J = 7.8 Hz, 2H), 6.74 (t, J = 8.4 Hz, 1H), 6.70-6.67 (m, 1H), 6.26 (d, J = 7.8 Hz, 2H), 5.93-5.91 (m, 1H), 5.55 (d, J = 10.2 Hz, 1H), 4.64 (d, J = 17.4 Hz, 1H), 4.50 (d, J = 16.8 Hz, 1H), 4.09 (d, J = 15.6 Hz, 1H), 4... | null | [('m', [], '3H', 7.36, 7.31), ('m', [], '7H', 7.29, 7.24), ('m', [], '1H', 7.2, 7.18), ('m', [], '1H', 7.15, 7.12), ('m', [], '1H', 6.98, 6.96), ('d', ['7.8Hz'], '2H', 6.9, 6.9), ('t', ['8.4Hz'], '1H', 6.74, 6.74), ('m', [], '1H', 6.7, 6.67), ('d', ['7.8Hz'], '2H', 6.26, 6.26), ('m', [], '1H', 5.93, 5.91), ('d', ['10.2... | 28 | 16 | 28 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccc(F)cc2/C1=C(\c1ccc(F)cc1)S(=O)c1ccc(C)cc1 | 20 | 20 | [0.15133554 0.66171881 0.37447262 0.76171882] | [0.14802163 0.77187501 0.84725811 0.88437506] | 13C NMR | 150 MHz | CDCl3 | 163.0 (d, J = 247.8 Hz), 161.2 (d, J = 242.4 Hz), 147.3, 145.2, 142.2, 140.7, 139.30, 139.26, 139.25, 138.2, 138.1, 137.5, 137.0, 133.69, 133.67, 132.8 (d, J = 8.1 Hz), 131.0 (d, J = 8.1 Hz), 128.9, 128.8, 128.6, 128.1, 126.25 (d, J = 77.1 Hz), 126.17 (d, J = 60.6 Hz), 124.4, 120.2, 120.1, 115.2 (d, J = 21.3 Hz), 115.0... | null | [(163.0, 'd', 247.8), (161.2, 'd', 242.4), (147.3, None, None), (145.2, None, None), (142.2, None, None), (140.7, None, None), (139.3, None, None), (139.26, None, None), (139.25, None, None), (138.2, None, None), (138.1, None, None), (137.5, None, None), (137.0, None, None), (133.69, None, None), (133.67, None, None), ... | 37 | 29 | 35 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccc(Cl)cc2/C1=C(\c1ccc(Cl)cc1)S(=O)c1ccc(C)cc1 | 21 | 21 | [0.1516117 0.31640625 0.37640576 0.41445314] | [0.14802163 0.42500001 0.84836274 0.68515631] | 1H NMR | 600 MHz | CDCl3 | 7.44 (dd, J = 8.4, 2.4 Hz, 1H), 7.32 (t, J = 7.5 Hz, 2H), 7.30-7.26 (m, 6H), 7.24-7.20 (m, 3H), 7.05 (dd, J = 7.8, 1.8Hz, 1H), 6.99-6.96 (m, 2H), 6.91 (d, J = 7.8 Hz, 2H), 6.27 (d, J = 7.8 Hz, 2H), 5.87 (dd, J = 8.4, 1.8 Hz, 1H), 5.79 (d, J = 1.8 Hz, 1H), 4.63 (d, J = 16.8 Hz, 1H), 4.50 (d, J = 17.4 Hz, 1H), 4.09 (d, J... | null | [('dd', ['8.4Hz', '2.4Hz'], '1H', 7.44, 7.44), ('t', ['7.5Hz'], '2H', 7.32, 7.32), ('m', [], '6H', 7.3, 7.26), ('m', [], '3H', 7.24, 7.2), ('dd', ['7.8Hz', '1.8Hz'], '1H', 7.05, 7.05), ('m', [], '2H', 6.99, 6.96), ('d', ['7.8Hz'], '2H', 6.91, 6.91), ('d', ['7.8Hz'], '2H', 6.27, 6.27), ('dd', ['8.4Hz', '1.8Hz'], '1H', 5... | 28 | 16 | 28 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccc(Cl)cc2/C1=C(\c1ccc(Cl)cc1)S(=O)c1ccc(C)cc1 | 21 | 21 | [0.1516117 0.31640625 0.37640576 0.41445314] | [0.14802163 0.42500001 0.84836274 0.68515631] | 13C NMR | 150 MHz | CDCl3 | 147.4, 145.4, 142.1, 141.8, 140.9, 139.2, 137.8, 137.5, 136.9, 135.2, 134.4, 132.5, 131.7, 130.6, 129.1, 128.9, 128.8, 128.7, 128.5, 128.4, 128.2, 127.7, 126.6, 126.5, 125.3, 124.4, 120.4, 34.0, 31.5, 21.2 | null | [(147.4, None, None), (145.4, None, None), (142.1, None, None), (141.8, None, None), (140.9, None, None), (139.2, None, None), (137.8, None, None), (137.5, None, None), (136.9, None, None), (135.2, None, None), (134.4, None, None), (132.5, None, None), (131.7, None, None), (130.6, None, None), (129.1, None, None), (128... | 37 | 29 | 30 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccc(Br)cc2/C1=C(\c1ccc(Br)cc1)S(=O)c1ccc(C)cc1 | 21 | 21 | [0.15133554 0.73203131 0.37612959 0.83046876] | [0.14802163 0.84062503 0.84836274 0.90468751] | 1H NMR | 600 MHz | CDCl3 | 7.60-7.59 (m, 1H), 7.32 (t, J = 7.5 Hz, 2H), 7.29-7.25 (m, 5H), 7.24-7.19 (m, 5H), 7.15-7.14 (m, 1H), 6.91 (d, J = 7.8 Hz, 3H), 6.27 (d, J = 8.4 Hz, 2H), 5.90 (s, 1H), 5.81-5.80 (m, 1H), 4.62 (d, J = 17.4 Hz, 1H), 4.49 (d, J = 16.8 Hz, 1H), 4.09 (d, J = 15.6 Hz, 1H), 4.01 (d, J = 15.6 Hz, 1H), 2.27 (s, 3H) | null | [('m', [], '1H', 7.6, 7.59), ('t', ['7.5Hz'], '2H', 7.32, 7.32), ('m', [], '5H', 7.29, 7.25), ('m', [], '5H', 7.24, 7.19), ('m', [], '1H', 7.15, 7.14), ('d', ['7.8Hz'], '3H', 6.91, 6.91), ('d', ['8.4Hz'], '2H', 6.27, 6.27), ('s', [], '1H', 5.9, 5.9), ('m', [], '1H', 5.81, 5.8), ('d', ['17.4Hz'], '1H', 4.62, 4.62), ('d'... | 28 | 16 | 28 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccc(Br)cc2/C1=C(\c1ccc(Br)cc1)S(=O)c1ccc(C)cc1 | 21 | 21 | [0.15133554 0.73203131 0.37612959 0.83046876] | [0.14802163 0.84062503 0.84836274 0.90468751] | 13C NMR | 150 MHz | CDCl3 | 147.4, 145.4, 142.1, 142.0, 140.9, 139.1, 137.9, 137.4, 136.8, 134.3, 132.8, 131.6, 131.3, 130.8, 130.5, 129.1, 129.0, 128.9, 128.73, 128.66, 128.2, 128.1, 126.6, 126.5, 124.4, 123.5, 120.8, 119.8, 33.9, 31.5, 21.2 | null | [(147.4, None, None), (145.4, None, None), (142.1, None, None), (142.0, None, None), (140.9, None, None), (139.1, None, None), (137.9, None, None), (137.4, None, None), (136.8, None, None), (134.3, None, None), (132.8, None, None), (131.6, None, None), (131.3, None, None), (130.8, None, None), (130.5, None, None), (129... | 37 | 29 | 31 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2cccc(C)c2)S(=O)c2ccc(C)cc2)c2c(C)cccc21 | 22 | 22 | [0.3938038 0.30898439 0.59926669 0.40820316] | [0.14967859 0.43515627 0.79092154 0.47578129] | 1H NMR | 600 MHz | CDCl3 | 7.32-7.20 (m, 11H), 7.16-7.10 (m, 2H), 6.91-6.87 (m, 3H), 6.51 (d, J = 7.8 Hz, 1H), 6.32 (d, J = 7.8 Hz, 1H), 6.23 (d, J = 7.8 Hz, 1H), 5.77 (d, J = 7.8 Hz, 0.5H), 5.72 (d, J = 7.8 Hz, 0.5H), 5.67 (d, J = 7.8 Hz, 0.5H), 5.62 (s, 0.5H), 4.64 (dd, J = 9.6, 17.4 Hz, 1H), 4.48 (d, J = 16.8 Hz, 1H), 4.09 (d, J = 15.6 Hz, 1H... | null | [('m', [], '11H', 7.32, 7.2), ('m', [], '2H', 7.16, 7.1), ('m', [], '3H', 6.91, 6.87), ('d', ['7.8Hz'], '1H', 6.51, 6.51), ('d', ['7.8Hz'], '1H', 6.32, 6.32), ('d', ['7.8Hz'], '1H', 6.23, 6.23), ('d', ['7.8Hz'], '0.5H', 5.77, 5.77), ('d', ['7.8Hz'], '0.5H', 5.72, 5.72), ('d', ['7.8Hz'], '0.5H', 5.67, 5.67), ('s', [], '... | 34 | 20 | 34 |
10.1021_acs.orglett.1c02942 | Cc1ccc(CC2=C(Cc3ccc(C)cc3)/C(=C(\c3ccccc3)S(=O)c3ccc(C)cc3)c3ccccc32)cc1 | 23 | 23 | [0.15202594 0.09672852 0.46560533 0.23027345] | [0.1474693 0.24296876 0.84946742 0.55000004] | 1H NMR | 600 MHz | CDCl3 | 7.41 (t, J = 7.5 Hz, 1H), 7.36 (d, J = 7.2 Hz, 1H), 7.30 (t, J = 7.5 Hz, 1H), 7.18 (d, J = 8.4 Hz, 2H), 7.16 (d, J = 7.8 Hz, 2H), 7.12 (d, J = 7.8 Hz, 2H), 7.07 (t, J = 6.9 Hz, 3H), 7.03 (t, J = 7.5 Hz, 1H), 6.94 (t, J = 7.5 Hz, 1H), 6.87 (d, J = 7.8 Hz, 2H), 6.65 (t, J = 7.5 Hz, 1H), 6.30 (d, J = 7.2 Hz, 2H), 5.96 (d,... | null | [('t', ['7.5Hz'], '1H', 7.41, 7.41), ('d', ['7.2Hz'], '1H', 7.36, 7.36), ('t', ['7.5Hz'], '1H', 7.3, 7.3), ('d', ['8.4Hz'], '2H', 7.18, 7.18), ('d', ['7.8Hz'], '2H', 7.16, 7.16), ('d', ['7.8Hz'], '2H', 7.12, 7.12), ('t', ['6.9Hz'], '3H', 7.07, 7.07), ('t', ['7.5Hz'], '1H', 7.03, 7.03), ('t', ['7.5Hz'], '1H', 6.94, 6.94... | 34 | 18 | 34 |
10.1021_acs.orglett.1c02942 | Cc1ccc(CC2=C(Cc3ccc(C)cc3)/C(=C(\c3ccccc3)S(=O)c3ccc(C)cc3)c3ccccc32)cc1 | 23 | 23 | [0.15202594 0.09672852 0.46560533 0.23027345] | [0.1474693 0.24296876 0.84946742 0.55000004] | 13C NMR | 150 MHz | CDCl3 | 147.7, 145.1, 143.6, 142.8, 140.3, 137.5, 136.5, 136.4, 135.9, 135.8, 134.8, 134.1, 131.2, 130.7, 129.4, 129.3, 128.8, 128.7, 128.4, 128.1, 127.9, 127.2, 125.5, 124.8, 124.6, 119.5, 33.5, 31.0, 21.2, 20.93, 20.92 | null | [(147.7, None, None), (145.1, None, None), (143.6, None, None), (142.8, None, None), (140.3, None, None), (137.5, None, None), (136.5, None, None), (136.4, None, None), (135.9, None, None), (135.8, None, None), (134.8, None, None), (134.1, None, None), (131.2, None, None), (130.7, None, None), (129.4, None, None), (129... | 39 | 31 | 31 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3ccc(F)cc3)=C(Cc3ccc(F)cc3)c3ccccc32)c2ccccc2)cc1 | 23 | 23 | [0.15188787 0.58789066 0.45290197 0.71679695] | [0.14691699 0.72187504 0.84836274 0.88437506] | 1H NMR | 600 MHz | CDCl3 | 7.43 (t, J = 7.5 Hz, 1H), 7.35-7.32 (m, 2H), 7.23-7.20 (m, 4H), 7.09-7.05 (m, 2H), 7.01 (t, J = 8.4 Hz, 2H), 6.98-6.93 (m, 5H), 6.71-6.68 (m, 1H), 6.39 (d, J = 8.4 Hz, 2H), 5.97 (d, J = 7.8 Hz, 1H), 5.82 (d, J = 7.8 Hz, 1H), 4.63 (d, J = 16.8 Hz, 1H), 4.45 (d, J = 16.8 Hz, 1H), 4.06 (d, J = 15.6 Hz, 1H), 4.00 (d, J = 1... | null | [('t', ['7.5Hz'], '1H', 7.43, 7.43), ('m', [], '2H', 7.35, 7.32), ('m', [], '4H', 7.23, 7.2), ('m', [], '2H', 7.09, 7.05), ('t', ['8.4Hz'], '2H', 7.01, 7.01), ('m', [], '5H', 6.98, 6.93), ('m', [], '1H', 6.71, 6.68), ('d', ['8.4Hz'], '2H', 6.39, 6.39), ('d', ['7.8Hz'], '1H', 5.97, 5.97), ('d', ['7.8Hz'], '1H', 5.82, 5.... | 28 | 16 | 28 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3ccc(F)cc3)=C(Cc3ccc(F)cc3)c3ccccc32)c2ccccc2)cc1 | 23 | 23 | [0.15188787 0.58789066 0.45290197 0.71679695] | [0.14691699 0.72187504 0.84836274 0.88437506] | 13C NMR | 150 MHz | CDCl3 | 161.65 (d, J = 243.6 Hz), 161.56 (d, J = 243.6 Hz), 147.6, 145.7, 143.2, 142.6, 140.7, 137.3, 136.4, 135.1 (d, J = 2.9 Hz), 133.9, 133.4 (d, J = 3.2 Hz), 131.2, 130.5, 129.9 (d, J = 64.7 Hz), 129.8 (d, J = 64.8 Hz), 129.2, 128.98, 128.96, 128.6, 128.0, 127.4, 125.9, 125.0, 124.4, 119.5, 115.53 (d, J = 21.0 Hz), 115.48 ... | null | [(161.65, 'd', 243.6), (161.56, 'd', 243.6), (147.6, None, None), (145.7, None, None), (143.2, None, None), (142.6, None, None), (140.7, None, None), (137.3, None, None), (136.4, None, None), (135.1, 'd', 2.9), (133.9, None, None), (133.4, 'd', 3.2), (131.2, None, None), (130.5, None, None), (129.9, 'd', 64.7), (129.8,... | 37 | 29 | 31 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3ccc(Cl)cc3)=C(Cc3ccc(Cl)cc3)c3ccccc32)c2ccccc2)cc1 | 24 | 24 | [0.15147363 0.24140626 0.45621591 0.37031251] | [0.1474693 0.38300782 0.84946742 0.65937504] | 1H NMR | 600 MHz | CDCl3 | 7.43 (t, J = 7.5 Hz, 1H), 7.35-7.32 (m, 2H), 7.29 (d, J = 8.4 Hz, 2H), 7.24 (d, J = 4.8 Hz, 2H), 7.21-7.17 (m, 4H), 7.08 (t, J = 7.5 Hz, 1H), 7.04 (d, J = 7.2 Hz, 1H), 6.98 (t, J = 7.5 Hz, 1H), 6.95 (d, J = 7.8 Hz, 2H), 6.70 (t, J = 7.8 Hz, 1H), 6.38 (d, J = 8.4 Hz, 2H), 5.98 (d, J = 7.8 Hz, 1H), 5.82 (d, J = 7.8 Hz, 1... | null | [('t', ['7.5Hz'], '1H', 7.43, 7.43), ('m', [], '2H', 7.35, 7.32), ('d', ['8.4Hz'], '2H', 7.29, 7.29), ('d', ['4.8Hz'], '2H', 7.24, 7.24), ('m', [], '4H', 7.21, 7.17), ('t', ['7.5Hz'], '1H', 7.08, 7.08), ('d', ['7.2Hz'], '1H', 7.04, 7.04), ('t', ['7.5Hz'], '1H', 6.98, 6.98), ('d', ['7.8Hz'], '2H', 6.95, 6.95), ('t', ['7... | 28 | 16 | 28 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3ccc(Cl)cc3)=C(Cc3ccc(Cl)cc3)c3ccccc32)c2ccccc2)cc1 | 24 | 24 | [0.15147363 0.24140626 0.45621591 0.37031251] | [0.1474693 0.38300782 0.84946742 0.65937504] | 13C NMR | 150 MHz | CDCl3 | 147.3, 145.8, 143.0, 142.6, 140.7, 138.0, 137.2, 136.3, 136.2, 133.7, 132.3, 131.1, 130.5, 130.0, 129.5, 129.2, 129.0, 128.85, 128.79, 128.6, 128.0, 127.4, 126.0, 125.0, 124.4, 119.5, 33.5, 30.8, 21.2 | null | [(147.3, None, None), (145.8, None, None), (143.0, None, None), (142.6, None, None), (140.7, None, None), (138.0, None, None), (137.2, None, None), (136.3, None, None), (136.2, None, None), (133.7, None, None), (132.3, None, None), (131.1, None, None), (130.5, None, None), (130.0, None, None), (129.5, None, None), (129... | 37 | 29 | 29 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3ccc(Br)cc3)=C(Cc3ccc(Br)cc3)c3ccccc32)c2ccccc2)cc1 | 24 | 24 | [0.15133554 0.70078131 0.45952985 0.82968756] | [0.14802163 0.83437501 0.84946742 0.89843757] | 1H NMR | 600 MHz | CDCl3 | 7.44-7.42 (m, 3H), 7.39 (d, J = 7.8 Hz, 2H), 7.34 (t, J = 8.1 Hz, 2H), 7.13 (dd, J = 8.4, 12.6 Hz, 4H), 7.08 (t, J = 7.5 Hz, 1H), 7.04 (d, J = 7.2 Hz, 1H), 6.99-6.94 (m, 3H), 6.71 (t, J = 7.8 Hz, 1H), 6.36 (d, J = 7.8 Hz, 2H), 5.98 (d, J = 7.8 Hz, 1H), 5.82 (d, J = 7.8 Hz, 1H), 4.60 (d, J = 17.4 Hz, 1H), 4.41 (d, J = 1... | null | [('m', [], '3H', 7.44, 7.42), ('d', ['7.8Hz'], '2H', 7.39, 7.39), ('t', ['8.1Hz'], '2H', 7.34, 7.34), ('dd', ['8.4Hz', '12.6Hz'], '4H', 7.13, 7.13), ('t', ['7.5Hz'], '1H', 7.08, 7.08), ('d', ['7.2Hz'], '1H', 7.04, 7.04), ('m', [], '3H', 6.99, 6.94), ('t', ['7.8Hz'], '1H', 6.71, 6.71), ('d', ['7.8Hz'], '2H', 6.36, 6.36)... | 28 | 16 | 28 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3ccc(Br)cc3)=C(Cc3ccc(Br)cc3)c3ccccc32)c2ccccc2)cc1 | 24 | 24 | [0.15133554 0.70078131 0.45952985 0.82968756] | [0.14802163 0.83437501 0.84946742 0.89843757] | 13C NMR | 150 MHz | CDCl3 | 147.3, 145.8, 143.0, 142.6, 140.8, 138.5, 137.2, 136.8, 136.3, 133.7, 131.83, 131.76, 131.1, 130.5, 130.4, 129.9, 129.2,129.0, 128.7, 128.1, 127.4, 126.1, 125.1, 124.5, 120.4, 120.3, 119.6, 33.6, 30.9, 21.3 | null | [(147.3, None, None), (145.8, None, None), (143.0, None, None), (142.6, None, None), (140.8, None, None), (138.5, None, None), (137.2, None, None), (136.8, None, None), (136.3, None, None), (133.7, None, None), (131.83, None, None), (131.76, None, None), (131.1, None, None), (130.5, None, None), (130.4, None, None), (1... | 37 | 29 | 30 |
10.1021_acs.orglett.1c02942 | C(#N)c1ccc(CC2=C(Cc3ccc(C#N)cc3)/C(=C(\c3ccccc3)S(=O)c3ccc(C)cc3)c3ccccc32)cc1 | 25 | 25 | [0.15188787 0.31562501 0.46505304 0.44414065] | [0.1474693 0.44960939 0.84946742 0.70820317] | 1H NMR | 600 MHz | DMSO-d6 | 7.77 (d, J = 8.4 Hz, 2H), 7.72 (d, J = 8.4 Hz, 2H), 7.47 (d, J = 8.4 Hz, 2H), 7.45-7.37 (m, 4H), 7.24 (d, J = 7.2 Hz, 1H), 7.16-7.14 (m, 4H), 7.08 (t, J = 7.5 Hz, 1H), 6.73 (t, J = 7.5 Hz, 1H), 6.69 (d, J = 7.8 Hz, 2H), 6.01 (d, J = 7.8 Hz, 1H), 5.68 (d, J = 7.8 Hz, 1H), 4.66 (s, 2H), 4.23 (s, 2H), 2.28 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.77, 7.77), ('d', ['8.4Hz'], '2H', 7.72, 7.72), ('d', ['8.4Hz'], '2H', 7.47, 7.47), ('m', [], '4H', 7.45, 7.37), ('d', ['7.2Hz'], '1H', 7.24, 7.24), ('m', [], '4H', 7.16, 7.14), ('t', ['7.5Hz'], '1H', 7.08, 7.08), ('t', ['7.5Hz'], '1H', 6.73, 6.73), ('d', ['7.8Hz'], '2H', 6.69, 6.69), ('d', ['7... | 28 | 16 | 28 |
10.1021_acs.orglett.1c02942 | C(#N)c1ccc(CC2=C(Cc3ccc(C#N)cc3)/C(=C(\c3ccccc3)S(=O)c3ccc(C)cc3)c3ccccc32)cc1 | 25 | 25 | [0.15188787 0.31562501 0.46505304 0.44414065] | [0.1474693 0.44960939 0.84946742 0.70820317] | 13C NMR | 150 MHz | DMSO-d6 | 147.7, 146.4, 145.8, 144.5, 142.8, 142.0, 140.5, 137.8, 135.8, 132.8, 132.49, 132.45, 131.0, 130.3, 129.5, 129.4, 129.3, 128.9, 128.7, 128.0, 127.7, 126.0, 124.2, 120.1, 118.9, 118.8, 109.2, 108.9, 34.0, 30.7, 20.8 | null | [(147.7, None, None), (146.4, None, None), (145.8, None, None), (144.5, None, None), (142.8, None, None), (142.0, None, None), (140.5, None, None), (137.8, None, None), (135.8, None, None), (132.8, None, None), (132.49, None, None), (132.45, None, None), (131.0, None, None), (130.3, None, None), (129.5, None, None), (1... | 39 | 31 | 31 |
10.1021_acs.orglett.1c02942 | C(F)(F)(F)c1ccc(CC2=C(Cc3ccc(C(F)(F)F)cc3)/C(=C(\c3ccccc3)S(=O)c3ccc(C)cc3)c3ccccc32)cc1 | 25 | 25 | [0.15188787 0.7441407 0.47223321 0.87500007] | [0.14912627 0.87968753 0.84670582 0.89531253] | 1H NMR | 600 MHz | CDCl3 | 7.57 (d, J = 8.4 Hz, 2H), 7.53 (d, J = 7.8 Hz, 2H), 7.44 (t, J = 7.5 Hz, 1H), 7.39-7.33 (m, 6H), 7.11 (t, J = 7.5 Hz, 1H), 7.08 (d, J = 6.6 Hz, 1H), 6.98 (t, J = 7.8 Hz, 1H), 6.90 (d, J = 7.8 Hz, 2H), 6.73 (t, J = 7.5 Hz, 1H), 6.28 (d, J = 7.8 Hz, 2H), 6.00 (d, J = 7.8 Hz, 1H), 5.86 (d, J = 8.4 Hz, 1H), 4.73 (d, J = 18... | null | [('d', ['8.4Hz'], '2H', 7.57, 7.57), ('d', ['7.8Hz'], '2H', 7.53, 7.53), ('t', ['7.5Hz'], '1H', 7.44, 7.44), ('m', [], '6H', 7.39, 7.33), ('t', ['7.5Hz'], '1H', 7.11, 7.11), ('d', ['6.6Hz'], '1H', 7.08, 7.08), ('t', ['7.8Hz'], '1H', 6.98, 6.98), ('d', ['7.8Hz'], '2H', 6.9, 6.9), ('t', ['7.5Hz'], '1H', 6.73, 6.73), ('d'... | 28 | 16 | 28 |
10.1021_acs.orglett.1c02942 | C(F)(F)(F)c1ccc(CC2=C(Cc3ccc(C(F)(F)F)cc3)/C(=C(\c3ccccc3)S(=O)c3ccc(C)cc3)c3ccccc32)cc1 | 25 | 25 | [0.15188787 0.7441407 0.47223321 0.87500007] | [0.14912627 0.87968753 0.84670582 0.89531253] | 13C NMR | 150 MHz | CDCl3 | 147.2, 146.1, 143.7, 142.9, 142.5, 141.9, 140.9, 137.0, 136.3, 133.5, 131.0, 130.5, 129.2, 129.014, 129.013 (q, J = 32.3 Hz), 129.00, 128.97 (q, J = 32.3 Hz), 128.7, 128.5, 128.1, 127.5, 126.3, 125.70, 125.67, 125.65, 125.62, 125.2, 124.3, 124.13 (q, J = 270.5 Hz), 124.06 (q, J = 270.4 Hz), 119.5, 34.1, 31.3, 21.2 | null | [(147.2, None, None), (146.1, None, None), (143.7, None, None), (142.9, None, None), (142.5, None, None), (141.9, None, None), (140.9, None, None), (137.0, None, None), (136.3, None, None), (133.5, None, None), (131.0, None, None), (130.5, None, None), (129.2, None, None), (129.014, None, None), (129.013, 'q', 32.3), (... | 39 | 31 | 34 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3cccc(C)c3)=C(Cc3cccc(C)c3)c3ccccc32)c2ccccc2)cc1 | 26 | 26 | [0.15174978 0.41953127 0.42694299 0.53515629] | [0.1474693 0.55078129 0.84891508 0.85625003] | 1H NMR | 600 MHz | CDCl3 | 7.43 (t, J = 7.5 Hz, 1H), 7.37 (d, J = 7.8 Hz, 1H), 7.32 (t, J = 7.5 Hz, 1H), 7.20 (t, J = 7.5 Hz, 1H), 7.16 (t, J = 7.5 Hz, 1H), 7.10-7.05 (m, 7H), 7.01 (d, J = 7.8 Hz, 1H), 6.95 (t, J = 7.5 Hz, 1H), 6.87 (d, J = 8.4 Hz, 2H), 6.67 (t, J = 7.8 Hz, 1H), 6.29 (d, J = 8.4 Hz, 2H), 5.96 (d, J = 7.2 Hz, 1H), 5.80 (d, J = 7.... | null | [('t', ['7.5Hz'], '1H', 7.43, 7.43), ('d', ['7.8Hz'], '1H', 7.37, 7.37), ('t', ['7.5Hz'], '1H', 7.32, 7.32), ('t', ['7.5Hz'], '1H', 7.2, 7.2), ('t', ['7.5Hz'], '1H', 7.16, 7.16), ('m', [], '7H', 7.1, 7.05), ('d', ['7.8Hz'], '1H', 7.01, 7.01), ('t', ['7.5Hz'], '1H', 6.95, 6.95), ('d', ['8.4Hz'], '2H', 6.87, 6.87), ('t',... | 34 | 22 | 34 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3cccc(C)c3)=C(Cc3cccc(C)c3)c3ccccc32)c2ccccc2)cc1 | 26 | 26 | [0.15174978 0.41953127 0.42694299 0.53515629] | [0.1474693 0.55078129 0.84891508 0.85625003] | 13C NMR | 150 MHz | CDCl3 | 147.7, 145.2, 143.7 , 142.9, 140.4, 139.6, 138.4, 138.2, 137.9, 137.5, 136.5, 134.1, 131.2, 130.7, 129.44, 129.39, 129.0, 128.84, 128.75, 128.6, 128.5, 128.4, 127.9, 127.3, 127.2, 127.0, 125.9, 125.6, 125.4, 124.8, 124.6, 119.6, 33.9, 31.4, 21.39, 21.38, 21.2 | null | [(147.7, None, None), (145.2, None, None), (143.7, None, None), (142.9, None, None), (140.4, None, None), (139.6, None, None), (138.4, None, None), (138.2, None, None), (137.9, None, None), (137.5, None, None), (136.5, None, None), (134.1, None, None), (131.2, None, None), (130.7, None, None), (129.44, None, None), (12... | 39 | 35 | 37 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3cccc(F)c3)=C(Cc3cccc(F)c3)c3ccccc32)c2ccccc2)cc1 | 27 | 27 | [0.15133554 0.09487305 0.42804762 0.21132814] | [0.1474693 0.22304689 0.84836274 0.53593753] | 1H NMR | 600 MHz | CDCl3 | 7.43 (t, J = 7.5 Hz, 1H), 7.37 (d, J = 7.2 Hz, 1H), 7.33 (t, J = 7.2 Hz, 1H), 7.27 (q, J = 7.4 Hz, 1H), 7.24-7.20 (m, 1H), 7.10-7.07 (m, 3H), 7.04 (d, J = 7.8 Hz, 1H), 6.99-6.92 (m, 6H), 6.89 (t, J = 8.4 Hz, 1H), 6.71-6.68 (m, 1H), 6.45 (d, J = 7.8 Hz, 2H), 6.00 (d, J = 7.8 Hz, 1H), 5.84 (d, J = 7.8 Hz, 1H), 4.67 (d, J... | null | [('t', ['7.5Hz'], '1H', 7.43, 7.43), ('d', ['7.2Hz'], '1H', 7.37, 7.37), ('t', ['7.2Hz'], '1H', 7.33, 7.33), ('q', ['7.4Hz'], '1H', 7.27, 7.27), ('m', [], '1H', 7.24, 7.2), ('m', [], '3H', 7.1, 7.07), ('d', ['7.8Hz'], '1H', 7.04, 7.04), ('m', [], '6H', 6.99, 6.92), ('t', ['8.4Hz'], '1H', 6.89, 6.89), ('m', [], '1H', 6.... | 28 | 20 | 28 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3cccc(F)c3)=C(Cc3cccc(F)c3)c3ccccc32)c2ccccc2)cc1 | 27 | 27 | [0.15133554 0.09487305 0.42804762 0.21132814] | [0.1474693 0.22304689 0.84836274 0.53593753] | 13C NMR | 150 MHz | CDCl3 | 163.3 (d, J = 244.8 Hz), 162.9 (d, J = 244.8 Hz), 147.3, 146.0, 143.0, 142.6, 142.1 (d, J = 7.1 Hz), 140.6, 140.3 (d, J = 6.8 Hz), 137.3, 136.3, 133.5, 131.1, 130.5, 130.2 (d, J = 8.1 Hz), 130.1 (d, J = 8.1 Hz), 129.2, 129.0, 128.6, 128.0, 127.3, 126.0, 125.0, 124.4, 124.09 (d, J = 72.6 Hz), 124.07 (d, J = 73.2 Hz), 11... | null | [(163.3, 'd', 244.8), (162.9, 'd', 244.8), (147.3, None, None), (146.0, None, None), (143.0, None, None), (142.6, None, None), (142.1, 'd', 7.1), (140.6, None, None), (140.3, 'd', 6.8), (137.3, None, None), (136.3, None, None), (133.5, None, None), (131.1, None, None), (130.5, None, None), (130.2, 'd', 8.1), (130.1, 'd... | 37 | 33 | 34 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3cccc(Cl)c3)=C(Cc3cccc(Cl)c3)c3ccccc32)c2ccccc2)cc1 | 27 | 27 | [0.15133554 0.5652344 0.42859994 0.68320318] | [0.1474693 0.71250006 0.84891508 0.89218756] | 1H NMR | 600 MHz | CDCl3 | 7.44 (t, J = 7.5 Hz, 1H), 7.37-7.33 (m, 2H), 7.25-7.17 (m, 7H), 7.13-7.07 (m, 3H), 6.99 (t, J = 7.5 Hz, 1H), 6.95 (d, J = 7.8 Hz, 2H), 6.71 (t, J = 7.5 Hz, 1H), 6.46 (d, J = 8.4 Hz, 2H), 6.00 (d, J = 7.2 Hz, 1H), 5.84 (d, J = 7.8 Hz, 1H), 4.65 (d, J = 17.4 Hz, 1H), 4.46 (d, J = 18.0 Hz, 1H), 4.04 (d, J = 16.2 Hz, 1H), ... | null | [('t', ['7.5Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.37, 7.33), ('m', [], '7H', 7.25, 7.17), ('m', [], '3H', 7.13, 7.07), ('t', ['7.5Hz'], '1H', 6.99, 6.99), ('d', ['7.8Hz'], '2H', 6.95, 6.95), ('t', ['7.5Hz'], '1H', 6.71, 6.71), ('d', ['8.4Hz'], '2H', 6.46, 6.46), ('d', ['7.2Hz'], '1H', 6.0, 6.0), ('d', ['7.8Hz'], '... | 28 | 20 | 28 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3cccc(Cl)c3)=C(Cc3cccc(Cl)c3)c3ccccc32)c2ccccc2)cc1 | 27 | 27 | [0.15133554 0.5652344 0.42859994 0.68320318] | [0.1474693 0.71250006 0.84891508 0.89218756] | 13C NMR | 150 MHz | CDCl3 | 147.3, 146.1, 143.0, 142.6, 141.6, 140.7, 139.8, 137.2, 136.3, 134.7, 134.5, 133.4, 131.1, 130.5, 130.0, 129.9, 129.2, 129.0, 128.6, 128.4, 128.3, 128.0, 127.4, 127.0, 126.8, 126.6, 126.4, 126.1, 125.1, 124.5, 119.5, 33.8, 31.1, 21.2 | null | [(147.3, None, None), (146.1, None, None), (143.0, None, None), (142.6, None, None), (141.6, None, None), (140.7, None, None), (139.8, None, None), (137.2, None, None), (136.3, None, None), (134.7, None, None), (134.5, None, None), (133.4, None, None), (131.1, None, None), (130.5, None, None), (130.0, None, None), (129... | 37 | 33 | 34 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3ccccc3Cl)=C(Cc3ccccc3Cl)c3ccccc32)c2ccccc2)cc1 | 28 | 28 | [0.15216403 0.1553711 0.42832379 0.27265626] | [0.1474693 0.29785158 0.84891508 0.55078129] | 1H NMR | 600 MHz | CDCl3 | 7.44 (t, J = 7.5 Hz, 1H), 7.38 (d, J = 7.8 Hz, 3H), 7.35 (t, J = 7.5 Hz, 1H), 7.28-7.25 (m, 2H), 7.23-7.20 (m, 1H), 7.16-7.14 (m, 3H), 7.07 (t, J = 7.5 Hz, 1H), 7.01-6.98 (m, 2H), 6.95 (d, J = 7.8 Hz, 2H), 6.71 (t, J = 7.5 Hz, 1H), 6.53 (d, J = 7.8 Hz, 2H), 6.03 (d, J = 7.8 Hz, 1H), 5.85 (d, J = 7.8 Hz, 1H), 4.79 (d, J... | null | [('t', ['7.5Hz'], '1H', 7.44, 7.44), ('d', ['7.8Hz'], '3H', 7.38, 7.38), ('t', ['7.5Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 7.28, 7.25), ('m', [], '1H', 7.23, 7.2), ('m', [], '3H', 7.16, 7.14), ('t', ['7.5Hz'], '1H', 7.07, 7.07), ('m', [], '2H', 7.01, 6.98), ('d', ['7.8Hz'], '2H', 6.95, 6.95), ('t', ['7.5Hz'], '1H', 6... | 28 | 20 | 28 |
10.1021_acs.orglett.1c02942 | Cc1ccc(S(=O)C(=C2C(Cc3ccccc3Cl)=C(Cc3ccccc3Cl)c3ccccc32)c2ccccc2)cc1 | 28 | 28 | [0.15216403 0.1553711 0.42832379 0.27265626] | [0.1474693 0.29785158 0.84891508 0.55078129] | 13C NMR | 150 MHz | CDCl3 | 147.3, 146.3, 143.1, 142.5, 140.7, 137.7, 137.3, 136.3, 135.2, 134.5, 134.0, 133.8, 131.2, 130.6, 129.8, 129.4, 129.34, 129.28, 129.2, 129.03, 129.00, 128.6, 128.0, 127.9, 127.8, 127.4, 127.0, 126.9, 126.0, 124.9, 124.6, 119.5, 32.1, 28.8, 21.3 | null | [(147.3, None, None), (146.3, None, None), (143.1, None, None), (142.5, None, None), (140.7, None, None), (137.7, None, None), (137.3, None, None), (136.3, None, None), (135.2, None, None), (134.5, None, None), (134.0, None, None), (133.8, None, None), (131.2, None, None), (130.6, None, None), (129.8, None, None), (129... | 37 | 33 | 35 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(/Sc1ccc(C)cc1)c1ccccc1 | 28 | 28 | [0.15078323 0.58046876 0.37502496 0.65937504] | [0.14691699 0.67109379 0.84946742 0.86796878] | 1H NMR | 600 MHz | CDCl3 | 7.27-7.22 (m, 8H), 7.19-7.13 (m, 7H), 7.10 (d, J = 7.2 Hz, 1H), 7.01-6.99 (m, 1H), 6.72 (d, J = 7.8 Hz, 2H), 6.68-6.66 (m, 1H), 6.56 (d, J = 7.8 Hz, 2H), 5.91 (d, J = 7.8 Hz, 1H), 4.64 (s, 2H), 4.04 (s, 2H), 2.13 (s, 3H) | null | [('m', [], '8H', 7.27, 7.22), ('m', [], '7H', 7.19, 7.13), ('d', ['7.2Hz'], '1H', 7.1, 7.1), ('m', [], '1H', 7.01, 6.99), ('d', ['7.8Hz'], '2H', 6.72, 6.72), ('m', [], '1H', 6.68, 6.66), ('d', ['7.8Hz'], '2H', 6.56, 6.56), ('d', ['7.8Hz'], '1H', 5.91, 5.91), ('s', [], '2H', 4.64, 4.64), ('s', [], '2H', 4.04, 4.04), ('s... | 30 | 18 | 30 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(/Sc1ccc(C)cc1)c1ccccc1 | 28 | 28 | [0.15078323 0.58046876 0.37502496 0.65937504] | [0.14691699 0.67109379 0.84946742 0.86796878] | 13C NMR | 150 MHz | CDCl3 | 144.3, 142.7, 142.4, 141.1, 139.3, 139.2, 137.5, 137.4, 136.9, 135.6, 133.7, 130.2, 128.9, 128.7, 128.6, 128.4, 128.1, 128.0, 126.4, 126.0, 125.5, 124.3, 123.1, 118.7, 33.4, 31.5, 21.0 | null | [(144.3, None, None), (142.7, None, None), (142.4, None, None), (141.1, None, None), (139.3, None, None), (139.2, None, None), (137.5, None, None), (137.4, None, None), (136.9, None, None), (135.6, None, None), (133.7, None, None), (130.2, None, None), (128.9, None, None), (128.7, None, None), (128.6, None, None), (128... | 37 | 29 | 27 |
10.1039_c9cc06637c | C(=C\c1ccccc1)\c1ccccc1 | 2 | 2 | [0.13029642 0.60156254 0.23316868 0.67187508] | [0.11576287 0.76328131 0.30785849 0.77890631] | 13C NMR | 126 MHz | CDCl3 | 127.2 (C-5), 128.3 (C-4), 129.0 (C-3), 130.4 (C-1), 137.4 (C-2) | null | [(127.2, None, None), (128.3, None, None), (129.0, None, None), (130.4, None, None), (137.4, None, None)] | 14 | 5 | 5 |
10.1039_c9cc06637c | Cc1ccc(/C=C\c2ccc(C)cc2)cc1 | 3 | 3 | [0.1185432 0.15253907 0.2661535 0.23964845] | [0.12182905 0.24414064 0.25680148 0.28945314] | 13C NMR | 126 MHz | CDCl3 | 21.4 (C-6), 128.9 (C-3), 129.0 (C-4), 129.7 (C-1), 134.7(C-2), 136.8 (C-5) | null | [(21.4, None, None), (128.9, None, None), (129.0, None, None), (129.7, None, None), (134.7, None, None), (136.8, None, None)] | 16 | 6 | 6 |
10.1039_c9cc06637c | Cc1ccccc1/C=C\c1ccccc1C | 3 | 3 | [0.12258733 0.57578127 0.2643842 0.67265628] | [0.28258273 0.57265627 0.88212326 0.74687503] | 1H NMR | 500 MHz | CDCl3 | 2.31 (s, 6H, H-8), 6.75 (s, 2H, H-1), 6.98-6.93 (m, 4H, H-4, H-5), 7.11 (td, 3J = 6.9 Hz, 4J = 1.9 Hz, 2H, H-7), 7.16 (d, 3J = 7.2 Hz, 2H, H-6) | null | [('s', [], '6H', 2.31, 2.31), ('s', [], '2H', 6.75, 6.75), ('m', [], '4H', 6.98, 6.93), ('td', "['6.9Hz', '1.9Hz']", '2H', 7.11, 7.11), ('d', ['7.2Hz'], '2H', 7.16, 7.16)] | 16 | 6 | 16 |
10.1039_c9cc06637c | Cc1ccccc1/C=C\c1ccccc1C | 3 | 3 | [0.12258733 0.57578127 0.2643842 0.67265628] | [0.28258273 0.57265627 0.88212326 0.74687503] | 13C NMR | 126 MHz | CDCl3 | 20.0 (C-8), 125.5 (C-6), 127.1 (C-5), 129.2 (C-7), 129.5 (C-1), 130.1(C-4),136.3 (C-3),136.7 (C-2) | null | [(20.0, None, None), (125.5, None, None), (127.1, None, None), (129.2, None, None), (129.5, None, None), (130.1, None, None), (136.3, None, None), (136.7, None, None)] | 16 | 8 | 8 |
10.1039_c9cc06637c | O(c1ccc(/C=C\c2ccc(OC)cc2)cc1)C | 4 | 4 | [0.1185432 0.23359376 0.27575828 0.32968752] | [0.29319855 0.22226563 0.8826287 0.41523438] | 13C NMR | 126 MHz | CDCl3 | 55.3 (C-6), 113.7 (C-4), 128.5 (C-2), 130.1 (C-1), 130.2(C-3), 158.65 (C-5) | null | [(55.3, None, None), (113.7, None, None), (128.5, None, None), (130.1, None, None), (130.2, None, None), (158.65, None, None)] | 16 | 6 | 6 |
10.1039_c9cc06637c | Clc1ccc(/C=C\c2ccccc2)cc1 | 5 | 5 | [0.12107077 0.3837891 0.24011951 0.48203127] | [0.25983456 0.38164066 0.8826287 0.53320316] | 13C NMR | 126 MHz | CDCl3 | 127.5 (C-1), 128.4 (C-2), 128.5 (C-9), 128.9 (C-3), 129.1 (C-6), 130.3 (C-8), 131.1 (C-5), 132.9 (C-10), 135.8 (C-7), 137.0 (C-4) | null | [(127.5, None, None), (128.4, None, None), (128.5, None, None), (128.9, None, None), (129.1, None, None), (130.3, None, None), (131.1, None, None), (132.9, None, None), (135.8, None, None), (137.0, None, None)] | 14 | 10 | 10 |
10.1039_c9cc06637c | C(=C\c1ccccc1)\CCCOCc1ccccc1 | 6 | 6 | [0.11829045 0.58593754 0.34476104 0.69062505] | [0.360432 0.58398441 0.88313423 0.74335942] | 13C NMR | 126 MHz | CDCl3 | 25.4 (C-7), 30.0 (C-8), 69.7 (C-6), 72.9 (C-5),126.6 (C-14), 127.6 (C-1), 127.7 (C-3), 128.2 (C-13), 128.5 (C-2), 128.9 (C-12), 129.5 (C-10), 132.4 (C-9), 137.7 (C-11), 138.7 (C-4) | null | [(25.4, None, None), (30.0, None, None), (69.7, None, None), (72.9, None, None), (126.6, None, None), (127.6, None, None), (127.7, None, None), (128.2, None, None), (128.5, None, None), (128.9, None, None), (129.5, None, None), (132.4, None, None), (137.7, None, None), (138.7, None, None)] | 18 | 14 | 14 |
10.1039_c9cc06637c | C(=C\C1CCCCC1)\c1ccccc1 | 7 | 7 | [0.12359835 0.25781252 0.2471967 0.34726565] | [0.11525736 0.46171878 0.8826287 0.52578127] | 13C NMR | 126 MHz | CDCl3 | 25.8 (C-9), 26.2 (C-10), 33.4 (C-8), 37.0 (C-7), 126.5 (C-6), 127.0 (C-5), 128.3 (C-2), 128.7(C-3), 138.1 (C-4), 139.1 (C-1) | null | [(25.8, None, None), (26.2, None, None), (33.4, None, None), (37.0, None, None), (126.5, None, None), (127.0, None, None), (128.3, None, None), (128.7, None, None), (138.1, None, None), (139.1, None, None)] | 14 | 10 | 10 |
10.1039_c9cc06637c | c1ccc(CCc2ccccc2)cc1 | 8 | 8 | [0.12258733 0.76953133 0.27348348 0.83359381] | [0.29016545 0.76171883 0.8826287 0.89609381] | 1H NMR | 500 MHz | CDCl3 | 2.95 (s, 4H, H-1), 7.23-7.20 (m, 6H, H-3, H-5), 7.29-7.32 (m, 4H, H-4) | null | [('s', [], '4H', 2.95, 2.95), ('m', [], '6H', 7.23, 7.2), ('m', [], '4H', 7.32, 7.29)] | 14 | 4 | 14 |
10.1002_anie.201700282 | C=C(Cl)c1ccc(C)cc1 | 3 | 4 | [0.44682649 0.82421882 0.55287182 0.88046881] | [0.07566777 0.10996094 0.92182129 0.19843751] | 1H NMR | not_known | not_known | 7.52 (2H, d, J= 8.1), 7.16 (2H, d, J= 8.1), 5.72 (1H, d, J= 1.6), 5.46 (1H, d, J= 1.6), 2.36 (3H, s) | null | [('d', "['8.1Hz']", '2H', 7.52, 7.52), ('d', "['8.1Hz']", '2H', 7.16, 7.16), ('d', "['1.6Hz']", '1H', 5.72, 5.72), ('d', "['1.6Hz']", '1H', 5.46, 5.46), ('s', [], '3H', 2.36, 2.36)] | 9 | 4 | 9 |
10.1002_anie.201700282 | C=C(Cl)c1ccc(OC)cc1 | 4 | 4 | [0.42970459 0.62851568 0.56447055 0.7058594 ] | [0.07677241 0.73281251 0.92071661 0.82187506] | 1H NMR | not_known | not_known | 7.57 (2H, d, J= 9.0), 6.88 (2H, d, J= 9.0), 5.65 (1H, d, J= 1.8), 5.41 (1H, d, J= 1.8), 3.83 (3H, s) | null | [('d', "['9.0Hz']", '2H', 7.57, 7.57), ('d', "['9.0Hz']", '2H', 6.88, 6.88), ('d', "['1.8Hz']", '1H', 5.65, 5.65), ('d', "['1.8Hz']", '1H', 5.41, 5.41), ('s', [], '3H', 3.83, 3.83)] | 9 | 4 | 9 |
10.1002_anie.201700282 | O(c1cccc(C(=C)Cl)c1)C | 5 | 5 | [0.43191387 0.11796876 0.56667981 0.19257813] | [0.07677241 0.21640625 0.92237353 0.3046875 ] | 1H NMR | not_known | not_known | 7.23-7.12 (3H, m), 6.85 (1H, dm, J= 7.8), 5.72 (1H, d, J= 1.5), 5.48 (1H, d, J= 1.5), 3.79 (3H, s) | null | [('m', [], '3H', 7.23, 7.12), ('m', "['7.8Hz']", '1H', 6.85, 6.85), ('d', "['1.5Hz']", '1H', 5.72, 5.72), ('d', "['1.5Hz']", '1H', 5.48, 5.48), ('s', [], '3H', 3.79, 3.79)] | 9 | 6 | 9 |
10.1002_anie.201700282 | O(c1ccccc1C(=C)Cl)C | 5 | 5 | [0.45345431 0.34570316 0.546244 0.42343752] | [0.07732473 0.44570314 0.92182129 0.55898439] | 1H NMR | not_known | not_known | 7.47 (1H, dd, J= 7.5, 1.5), 7.32 (1H, ddd, J= 7.5, 7.5, 1.5), 6.98 (1H, dd, J= 7.5, 1.2), 6.93 (1H, d, J= 7.5), 5.71 (1H, d, J= 0.9), 5.70 (1H, d, J= 0.9), 3.88 (3H, s) | null | [('dd', "['7.5Hz', '1.5Hz']", '1H', 7.47, 7.47), ('ddd', "['7.5Hz', '7.5Hz', '1.5Hz']", '1H', 7.32, 7.32), ('dd', "['7.5Hz', '1.2Hz']", '1H', 6.98, 6.98), ('d', "['7.5Hz']", '1H', 6.93, 6.93), ('d', "['0.9Hz']", '1H', 5.71, 5.71), ('d', "['0.9Hz']", '1H', 5.7, 5.7), ('s', [], '3H', 3.88, 3.88)] | 9 | 6 | 9 |
10.1002_anie.201700282 | C=C(Cl)C(C)(C)OC(=O)Cc1ccc(OC)cc1 | 5 | 5 | [0.38938526 0.60820315 0.61086536 0.66992195] | [0.07566777 0.70117195 0.92182129 0.79023442] | 1H NMR | not_known | not_known | 7.27 (2H, ddd, J= 9.6, 3.0, 2.1), 6.88 (2H, ddd, J= 9.6, 3.0, 2.1), 5.14 (1H, d, J= 2.7), 4.81 (1H, d, J= 2.7), 3.72 (3H, s), 3.65 (2H, s), 1.59 (6H, s) | null | [('ddd', "['9.6Hz', '3.0Hz', '2.1Hz']", '2H', 7.27, 7.27), ('ddd', "['9.6Hz', '3.0Hz', '2.1Hz']", '2H', 6.88, 6.88), ('d', "['2.7Hz']", '1H', 5.14, 5.14), ('d', "['2.7Hz']", '1H', 4.81, 4.81), ('s', [], '3H', 3.72, 3.72), ('s', [], '2H', 3.65, 3.65), ('s', [], '6H', 1.59, 1.59)] | 17 | 6 | 17 |
10.1002_anie.201700282 | C=C(Cl)C(C)(C)OC(=O)C1CC1 | 5 | 6 | [0.44185558 0.83906254 0.57551694 0.89218756] | [0.07566777 0.10996094 0.92182129 0.19843751] | 1H NMR | not_known | not_known | 5.21 (1H, d, J= 2.7), 4.89 (1H, d, J= 2.7), 1.77 (1H, m), 1.76 (6H, s), 1.13 (2H, m), 0.97 (2H, m) | null | [('d', "['2.7Hz']", '1H', 5.21, 5.21), ('d', "['2.7Hz']", '1H', 4.89, 4.89), ('m', [], '1H', 1.77, 1.77), ('s', [], '6H', 1.76, 1.76), ('m', [], '2H', 1.13, 1.13), ('m', [], '2H', 0.97, 0.97)] | 13 | 4 | 13 |
10.1002_anie.201700282 | [H]/C(=C\Cl)c1ccccn1 | 6 | 6 | [0.44075095 0.71562503 0.55563342 0.77187501] | [0.07622009 0.81250007 0.92126895 0.90156254] | 1H NMR | not_known | not_known | 8.58 (1H, br s), 7.68 (1H, ddd, J= 7.8, 7.8, 1.8), 7.31 (1H, d, J= 1.6), 7.21 (2H, m), 6.91 (1H, d, J= 13.3) | null | [('brs', [], '1H', 8.58, 8.58), ('ddd', "['7.8Hz', '7.8Hz', '1.8Hz']", '1H', 7.68, 7.68), ('d', "['1.6Hz']", '1H', 7.31, 7.31), ('m', [], '2H', 7.21, 7.21), ('d', "['13.3Hz']", '1H', 6.91, 6.91)] | 6 | 6 | 6 |
10.1002_anie.201700282 | COc1ccc(CC(=O)OCC(Cl)=C(C)C)cc1 | 7 | 7 | [0.38551901 0.42265628 0.62080713 0.48515628] | [0.07622009 0.52734379 0.92126895 0.61640629] | 1H NMR | not_known | not_known | 7.27 (2H, d, J= 8.6), 6.88 (2H, d, J= 8.6), 4.21 (2H, s), 3.80 (3H, s), 3.70 (2H, s), 1.80 (3H, s), 1.50 (3H, s) | null | [('d', "['8.6Hz']", '2H', 7.27, 7.27), ('d', "['8.6Hz']", '2H', 6.88, 6.88), ('s', [], '2H', 4.21, 4.21), ('s', [], '3H', 3.8, 3.8), ('s', [], '2H', 3.7, 3.7), ('s', [], '3H', 1.8, 1.8), ('s', [], '3H', 1.5, 1.5)] | 17 | 6 | 17 |
10.1021_acscatal.2c02556 | c1ccc(Cn2ccc3c(Br)cccc23)cc1 | 15 | 15 | [0.5694414 0.38964847 0.64124294 0.44921879] | [0.14802163 0.46328126 0.84891508 0.75703129] | 1H NMR | 400 MHz | DMSO-d6 | 7.64 (d, J = 4.0 Hz, 1H), 7.50 (d, J = 8.0 Hz, 1H), 7.30 (t, J = 8.0 Hz, 2H), 7.25 (t, J = 8.0 Hz, 2H), 7.19 (d, J = 8.0 Hz, 2H), 7.04 (t, J = 8.0 Hz, 1H), 6.45 (d, J = 4.0 Hz, 1H), 5.45 (s, 2H) | null | [('d', ['4.0Hz'], '1H', 7.64, 7.64), ('d', ['8.0Hz'], '1H', 7.5, 7.5), ('t', ['8.0Hz'], '2H', 7.3, 7.3), ('t', ['8.0Hz'], '2H', 7.25, 7.25), ('d', ['8.0Hz'], '2H', 7.19, 7.19), ('t', ['8.0Hz'], '1H', 7.04, 7.04), ('d', ['4.0Hz'], '1H', 6.45, 6.45), ('s', [], '2H', 5.45, 5.45)] | 12 | 9 | 12 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2ccccc21 | 2 | 2 | [0.07856745 0.35078126 0.2003539 0.42734377] | [0.05633659 0.4792969 0.94115247 0.6589844 ] | 1H NMR | 600 MHz | DMSO-d6 | 12.16 (s, 1H), 9.68 (s, 1H), 7.56 (d, J = 7.8 Hz, 1H), 7.50 (d, J = 7.8 Hz, 1H), 7.34 (d, J = 7.8 Hz, 1H), 7.30 (t, J = 7.8 Hz, 1H), 7.17 (t, J = 7.8 Hz, 1H), 7.13-7.11 (m, 2H), 7.06-7.04 (m, 2H), 6.74-6.72 (m, 2H), 6.60 (d, J = 7.2 Hz, 1H), 3.22 (s, 3H) | null | [('s', [], '1H', 12.16, 12.16), ('s', [], '1H', 9.68, 9.68), ('d', ['7.8Hz'], '1H', 7.56, 7.56), ('d', ['7.8Hz'], '1H', 7.5, 7.5), ('d', ['7.8Hz'], '1H', 7.34, 7.34), ('t', ['7.8Hz'], '1H', 7.3, 7.3), ('t', ['7.8Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 7.13, 7.11), ('m', [], '2H', 7.06, 7.04), ('m', [], '2H', 6.74, 6.7... | 17 | 15 | 17 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2ccccc21 | 2 | 2 | [0.07856745 0.35078126 0.2003539 0.42734377] | [0.05633659 0.4792969 0.94115247 0.6589844 ] | 13C NMR | 150 MHz | DMSO-d6 | 175.9, 155.2, 151.2, 144.2, 142.7, 135.6, 130.9, 129.5, 129.4, 128.5, 127.3, 126.7, 122.7, 122.6, 121.6, 119.4, 119.2, 116.3, 112.4, 108.6, 57.5, 27.1 | null | [(175.9, None, None), (155.2, None, None), (151.2, None, None), (144.2, None, None), (142.7, None, None), (135.6, None, None), (130.9, None, None), (129.5, None, None), (129.4, None, None), (128.5, None, None), (127.3, None, None), (126.7, None, None), (122.7, None, None), (122.6, None, None), (121.6, None, None), (119... | 22 | 22 | 22 |
10.1039_d3qo00502j | Cc1ccc2[nH]c(C3(c4ccccc4O)C(=O)N(C)c4ccccc43)nc2c1 | 2 | 2 | [0.05937435 0.67656253 0.20684366 0.75781257] | [0.05688891 0.84531256 0.94170471 0.92656253] | 1H NMR | 600 MHz | DMSO-d6 | 12.01 (s, 1H), 9.66 (s, 1H), 7.42 (d, J = 7.8 Hz, 0.6H), 7.38-7.35 (m, 0.8H), 7.32-7.28 (m, 2.6H), 7.11 (td, J1 = 7.8 Hz, J2 = 1.2 Hz, 1H), 7.05-7.03 (m, 2H), 7.00 (d, J = 8.4 Hz, 0.4H), 6.94 (d, J = 8.4 Hz, 0.6H), 6.73-6.70 (m, 2H), 6.57-6.56 (m, 1H), 3.22 (s, 3H), 2.39 (s, 1.8H), 2.37 (s, 1.2H) | null | [('s', [], '1H', 12.01, 12.01), ('s', [], '1H', 9.66, 9.66), ('d', ['7.8Hz'], '0.6H', 7.42, 7.42), ('m', [], '0.8H', 7.38, 7.35), ('m', [], '2.6H', 7.32, 7.28), ('td', "['7.8Hz', '1.2Hz']", '1H', 7.11, 7.11), ('m', [], '2H', 7.05, 7.03), ('d', ['8.4Hz'], '0.4H', 7.0, 7.0), ('d', ['8.4Hz'], '0.6H', 6.94, 6.94), ('m', []... | 19 | 15 | 19 |
10.1039_d3qo00502j | Cc1cc2nc(C3(c4ccccc4O)C(=O)N(C)c4ccccc43)[nH]c2cc1C | 3 | 3 | [0.05854587 0.20761719 0.21070989 0.29238283] | [0.05633659 0.34238283 0.93894312 0.52187501] | 1H NMR | 400 MHz | DMSO-d6 | 11.91 (br s, 1H), 9.66 (s, 1H), 7.31-7.27 (m, 4H), 7.10 (t, J = 7.6 Hz, 1H), 7.05-7.01 (m, 2H), 6.73-6.69 (m, 2H), 6.54 (d, J = 7.6 Hz, 1H), 3.22 (s, 3H), 2.27 (s, 6H) | null | [('brs', [], '1H', 11.91, 11.91), ('s', [], '1H', 9.66, 9.66), ('m', [], '4H', 7.31, 7.27), ('t', ['7.6Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 7.05, 7.01), ('m', [], '2H', 6.73, 6.69), ('d', ['7.6Hz'], '1H', 6.54, 6.54), ('s', [], '3H', 3.22, 3.22), ('s', [], '6H', 2.27, 2.27)] | 21 | 15 | 21 |
10.1039_d3qo00502j | Cc1cc2nc(C3(c4ccccc4O)C(=O)N(C)c4ccccc43)[nH]c2cc1C | 3 | 3 | [0.05854587 0.20761719 0.21070989 0.29238283] | [0.05633659 0.34238283 0.93894312 0.52187501] | 13C NMR | 150 MHz | DMSO-d6 | 176.1, 155.2, 150.0, 144.2, 141.3, 134.2, 131.3, 130.9, 129.9, 129.6, 129.3, 128.4, 127.6, 126.7, 122.5, 119.3, 119.2, 116.2, 112.3, 108.5, 57.4, 27.1, 20.5 | null | [(176.1, None, None), (155.2, None, None), (150.0, None, None), (144.2, None, None), (141.3, None, None), (134.2, None, None), (131.3, None, None), (130.9, None, None), (129.9, None, None), (129.6, None, None), (129.3, None, None), (128.4, None, None), (127.6, None, None), (126.7, None, None), (122.5, None, None), (119... | 24 | 24 | 23 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3cc(Cl)c(Cl)cc3[nH]2)(c2ccccc2O)c2ccccc21 | 3 | 3 | [0.06027186 0.53984378 0.23528812 0.62968753] | [0.05633659 0.67968757 0.93894312 0.86093756] | 1H NMR | 400 MHz | DMSO-d6 | 12.48 (br s, 1H), 9.74 (s, 1H), 7.88 (br s, 1H), 7.69 (br s, 1H), 7.37 (d, J = 7.2 Hz, 1H), 7.33 (t, J = 7.6 Hz, 1H), 7.17-7.13 (m, 1H), 7.08-7.05 (m, 2H), 6.77-6.74 (m, 2H), 6.61 (d, J = 7.6 Hz, 1H), 3.24 (s, 3H) | null | [('brs', [], '1H', 12.48, 12.48), ('s', [], '1H', 9.74, 9.74), ('brs', [], '1H', 7.88, 7.88), ('brs', [], '1H', 7.69, 7.69), ('d', ['7.2Hz'], '1H', 7.37, 7.37), ('t', ['7.6Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 7.17, 7.13), ('m', [], '2H', 7.08, 7.05), ('m', [], '2H', 6.77, 6.74), ('d', ['7.6Hz'], '1H', 6.61, 6.61), ... | 15 | 13 | 15 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3cc(Cl)c(Cl)cc3[nH]2)(c2ccccc2O)c2ccccc21 | 3 | 3 | [0.06027186 0.53984378 0.23528812 0.62968753] | [0.05633659 0.67968757 0.93894312 0.86093756] | 13C NMR | 100 MHz | DMSO-d6 | 175.4, 155.3, 154.2, 144.1, 142.3, 135.1, 130.5, 129.6, 129.3, 128.8, 126.9, 126.7, 125.2, 124.3, 122.8, 120.5, 119.5, 116.4, 113.5, 108.8, 57.5, 27.2 | null | [(175.4, None, None), (155.3, None, None), (154.2, None, None), (144.1, None, None), (142.3, None, None), (135.1, None, None), (130.5, None, None), (129.6, None, None), (129.3, None, None), (128.8, None, None), (126.9, None, None), (126.7, None, None), (125.2, None, None), (124.3, None, None), (122.8, None, None), (120... | 22 | 22 | 22 |
10.1039_d3qo00502j | Cc1ccc(O)c(C2(c3nc4ccccc4[nH]3)C(=O)N(C)c3ccccc32)c1 | 4 | 4 | [0.05978859 0.04355469 0.19869694 0.13105469] | [0.05688891 0.18125 0.94170471 0.36132816] | 1H NMR | 600 MHz | DMSO-d6 | 12.16 (br s, 1H), 9.44 (s, 1H), 7.55-7.51 (m, 2H), 7.39 (d, J = 7.2 Hz, 1H), 7.29 (t, J = 7.2 Hz, 1H), 7.16-7.13 (m, 2H), 7.06-7.03 (m, 2H), 6.93 (d, J = 7.8 Hz, 1H), 6.64 (d, J = 7.8 Hz, 1H), 6.47 (s, 1H), 3.22 (s, 3H), 2.08 (s, 3H) | null | [('brs', [], '1H', 12.16, 12.16), ('s', [], '1H', 9.44, 9.44), ('m', [], '2H', 7.55, 7.51), ('d', ['7.2Hz'], '1H', 7.39, 7.39), ('t', ['7.2Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.16, 7.13), ('m', [], '2H', 7.06, 7.03), ('d', ['7.8Hz'], '1H', 6.93, 6.93), ('d', ['7.8Hz'], '1H', 6.64, 6.64), ('s', [], '1H', 6.47, 6.47... | 19 | 15 | 19 |
10.1039_d3qo00502j | Cc1ccc(O)c(C2(c3nc4ccccc4[nH]3)C(=O)N(C)c3ccccc32)c1 | 4 | 4 | [0.05978859 0.04355469 0.19869694 0.13105469] | [0.05688891 0.18125 0.94170471 0.36132816] | 13C NMR | 100 MHz | DMSO-d6 | 175.9, 153.1, 151.4, 144.1, 142.7, 135.6, 131.1, 129.82, 129.80, 128.5, 127.8, 126.9, 126.7, 122.6, 121.6, 119.2, 116.3, 112.4, 108.6, 57.6, 27.1, 20.8 | null | [(175.9, None, None), (153.1, None, None), (151.4, None, None), (144.1, None, None), (142.7, None, None), (135.6, None, None), (131.1, None, None), (129.82, None, None), (129.8, None, None), (128.5, None, None), (127.8, None, None), (126.9, None, None), (126.7, None, None), (122.6, None, None), (121.6, None, None), (11... | 23 | 23 | 22 |
10.1039_d3qo00502j | COc1ccc(O)c(C2(c3nc4ccccc4[nH]3)C(=O)N(C)c3ccccc32)c1 | 4 | 4 | [0.06061706 0.37890629 0.21637117 0.47578129] | [0.05744123 0.52382814 0.93894312 0.70664068] | 1H NMR | 600 MHz | DMSO-d6 | 12.17 (br s, 1H), 9.21 (s, 1H), 7.56-7.50 (m, 2H), 7.39-7.38 (m, 1H), 7.31-7.30 (m, 1H), 7.17-7.14 (m, 2H), 7.06-7.05 (m, 2H), 6.75 (d, J = 7.2 Hz, 1H), 6.65 (d, J = 8.4 Hz, 1H), 6.17 (s, 1H), 3.54 (s, 3H), 3.22 (s, 3H) | null | [('brs', [], '1H', 12.17, 12.17), ('s', [], '1H', 9.21, 9.21), ('m', [], '2H', 7.56, 7.5), ('m', [], '1H', 7.39, 7.38), ('m', [], '1H', 7.31, 7.3), ('m', [], '2H', 7.17, 7.14), ('m', [], '2H', 7.06, 7.05), ('d', ['7.2Hz'], '1H', 6.75, 6.75), ('d', ['8.4Hz'], '1H', 6.65, 6.65), ('s', [], '1H', 6.17, 6.17), ('s', [], '3H... | 19 | 15 | 19 |
10.1039_d3qo00502j | COc1ccc(O)c(C2(c3nc4ccccc4[nH]3)C(=O)N(C)c3ccccc32)c1 | 4 | 4 | [0.06061706 0.37890629 0.21637117 0.47578129] | [0.05744123 0.52382814 0.93894312 0.70664068] | 13C NMR | 150 MHz | DMSO-d6 | 175.7, 152.3, 151.1, 149.1, 144.2, 142.6, 135.6, 130.7, 128.6, 128.0, 126.7, 122.8, 122.6, 121.7, 119.2, 116.7, 116.4, 113.4, 112.3, 108.7, 57.5, 55.8, 27.1 | null | [(175.7, None, None), (152.3, None, None), (151.1, None, None), (149.1, None, None), (144.2, None, None), (142.6, None, None), (135.6, None, None), (130.7, None, None), (128.6, None, None), (128.0, None, None), (126.7, None, None), (122.8, None, None), (122.6, None, None), (121.7, None, None), (119.2, None, None), (116... | 23 | 23 | 23 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cc(F)ccc2O)c2ccccc21 | 4 | 4 | [0.05930531 0.72421881 0.20463438 0.81328128] | [0.05688891 0.86406253 0.93949546 0.91406257] | 1H NMR | 600 MHz | DMSO-d6 | 12.26 (br s, 1H), 9.75 (s, 1H), 7.59-7.53 (m, 2H), 7.42 (d, J = 6.6 Hz, 1H), 7.34-7.32 (m, 1H), 7.19-7.16 (m, 2H), 7.09-7.06 (m, 2H), 7.01 (td, J1 = 8.4 Hz, J2 = 3.0 Hz, 1H), 6.74 (dd, J1 = 9.0 Hz, J2 = 4.8 Hz, 1H), 6.41 (dd, J1 = 10.2 Hz, J2 = 3.6 Hz, 1H), 3.24 (s, 3H) | null | [('brs', [], '1H', 12.26, 12.26), ('s', [], '1H', 9.75, 9.75), ('m', [], '2H', 7.59, 7.53), ('d', ['6.6Hz'], '1H', 7.42, 7.42), ('m', [], '1H', 7.34, 7.32), ('m', [], '2H', 7.19, 7.16), ('m', [], '2H', 7.09, 7.06), ('td', "['8.4Hz', '3.0Hz']", '1H', 7.01, 7.01), ('dd', "['9.0Hz', '4.8Hz']", '1H', 6.74, 6.74), ('dd', "[... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cc(F)ccc2O)c2ccccc21 | 4 | 4 | [0.05930531 0.72421881 0.20463438 0.81328128] | [0.05688891 0.86406253 0.93949546 0.91406257] | 13C NMR | 100 MHz | DMSO-d6 | 175.3, 155.6 (d, 1JC-F = 232.6 Hz), 151.7, 150.7, 144.2, 142.7, 135.6, 130.4, 128.8, 128.4 (d, 3JC-F = 7.0 Hz), 126.6, 122.9, 122.8, 121.8, 119.3, 117.2 (d, 3JC-F = 8.0 Hz), 116.0 (d, 2JC-F = 25.2 Hz), 115.7 (d, 2JC-F = 23.1 Hz), 112.4, 108.8, 57.3, 27.1 | null | [(175.3, None, None), (155.6, 'd', 232.6), (151.7, None, None), (150.7, None, None), (144.2, None, None), (142.7, None, None), (135.6, None, None), (130.4, None, None), (128.8, None, None), (128.4, 'd', 7.0), (126.6, None, None), (122.9, None, None), (122.8, None, None), (121.8, None, None), (119.3, None, None), (117.2... | 22 | 22 | 22 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cc(F)ccc2O)c2ccccc21 | 4 | 4 | [0.05930531 0.72421881 0.20463438 0.81328128] | [0.05688891 0.86406253 0.93949546 0.91406257] | 19F NMR | 376 MHz | DMSO-d6 | -125.41--125.47 (m) | null | [([-125.41, -125.47], 'm', None)] | 1 | 1 | 1 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cc(Cl)ccc2O)c2ccccc21 | 5 | 5 | [0.05944339 0.24101564 0.20629133 0.33007812] | [0.05633659 0.38164065 0.93783854 0.59414064] | 1H NMR | 600 MHz | DMSO-d6 | 12.27 (s, 1H), 10.09 (s, 1H), 7.60 (d, J = 7.8 Hz, 1H), 7.53 (d, J = 7.2 Hz, 1H), 7.44 (d, J = 7.2 Hz, 1H), 7.34 (t, J = 7.8 Hz, 1H), 7.23 (dd, J = 9.0 Hz, J = 2.4 Hz, 1H), 7.21-7.16 (m, 2H), 7.10-7.07 (m, 2H), 6.78 (d, J = 9.0 Hz, 1H), 6.63 (d, J = 2.4 Hz, 1H), 3.25 (s, 3H) | null | [('s', [], '1H', 12.27, 12.27), ('s', [], '1H', 10.09, 10.09), ('d', ['7.8Hz'], '1H', 7.6, 7.6), ('d', ['7.2Hz'], '1H', 7.53, 7.53), ('d', ['7.2Hz'], '1H', 7.44, 7.44), ('t', ['7.8Hz'], '1H', 7.34, 7.34), ('dd', "['9.0Hz', '2.4Hz']", '1H', 7.23, 7.23), ('m', [], '2H', 7.21, 7.16), ('m', [], '2H', 7.1, 7.07), ('d', ['9.... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cc(Cl)ccc2O)c2ccccc21 | 5 | 5 | [0.05944339 0.24101564 0.20629133 0.33007812] | [0.05633659 0.38164065 0.93783854 0.59414064] | 13C NMR | 100 MHz | DMSO-d6 | 175.2, 154.5, 150.6, 144.2, 142.7, 135.5, 130.3, 129.3, 129.1, 129.0, 128.8, 126.6, 122.9, 122.84, 122.79, 121.8, 119.3, 118.0, 112.4, 108.8, 57.3, 27.2 | null | [(175.2, None, None), (154.5, None, None), (150.6, None, None), (144.2, None, None), (142.7, None, None), (135.5, None, None), (130.3, None, None), (129.3, None, None), (129.1, None, None), (129.0, None, None), (128.8, None, None), (126.6, None, None), (122.9, None, None), (122.84, None, None), (122.79, None, None), (1... | 22 | 22 | 22 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cc(Br)ccc2O)c2ccccc21 | 5 | 5 | [0.06020283 0.61250004 0.20463438 0.70156251] | [0.05633659 0.72226568 0.93783854 0.93281254] | 1H NMR | 600 MHz | DMSO-d6 | 12.25 (s, 1H), 10.10 (s, 1H), 7.58 (d, J = 7.8 Hz, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.43 (d, J = 7.2 Hz, 1H), 7.34-7.31 (m, 2H), 7.19 (t, J = 7.2 Hz, 1H), 7.14 (t, J = 7.2 Hz, 1H), 7.08-7.06 (m, 2H), 6.74-6.71 (m, 2H), 3.23 (s, 3H) | null | [('s', [], '1H', 12.25, 12.25), ('s', [], '1H', 10.1, 10.1), ('d', ['7.8Hz'], '1H', 7.58, 7.58), ('d', ['7.8Hz'], '1H', 7.52, 7.52), ('d', ['7.2Hz'], '1H', 7.43, 7.43), ('m', [], '2H', 7.34, 7.31), ('t', ['7.2Hz'], '1H', 7.19, 7.19), ('t', ['7.2Hz'], '1H', 7.14, 7.14), ('m', [], '2H', 7.08, 7.06), ('m', [], '2H', 6.74,... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cc(Br)ccc2O)c2ccccc21 | 5 | 5 | [0.06020283 0.61250004 0.20463438 0.70156251] | [0.05633659 0.72226568 0.93783854 0.93281254] | 13C NMR | 100 MHz | DMSO-d6 | 175.2, 154.9, 150.6, 144.2, 142.7, 135.5, 132.2, 131.8, 130.4, 129.6, 128.8, 126.6, 122.9, 122.8, 121.8, 119.3, 118.6, 112.4, 110.3, 108.8, 57.3, 27.2 | null | [(175.2, None, None), (154.9, None, None), (150.6, None, None), (144.2, None, None), (142.7, None, None), (135.5, None, None), (132.2, None, None), (131.8, None, None), (130.4, None, None), (129.6, None, None), (128.8, None, None), (126.6, None, None), (122.9, None, None), (122.8, None, None), (121.8, None, None), (119... | 22 | 22 | 22 |
10.1039_d3qo00502j | Cc1ccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)c3ccccc32)c(O)c1 | 6 | 6 | [0.05965051 0.04365235 0.19717807 0.14550782] | [0.05633659 0.19570314 0.93894312 0.40742188] | 1H NMR | 600 MHz | DMSO-d6 | 12.13 (s, 1H), 9.56 (s, 1H), 7.56 (d, J = 7.8 Hz, 1H), 7.50 (d, J = 7.8 Hz, 1H), 7.35 (d, J = 7.8 Hz, 1H), 7.29 (t, J = 7.8 Hz, 1H), 7.16 (t, J = 7.8 Hz, 1H), 7.12 (t, J = 7.8 Hz, 1H), 7.05-7.02 (m, 2H), 6.57-6.54 (m, 2H), 6.49 (d, J = 7.8 Hz, 1H), 3.22 (s, 3H), 2.17 (s, 3H) | null | [('s', [], '1H', 12.13, 12.13), ('s', [], '1H', 9.56, 9.56), ('d', ['7.8Hz'], '1H', 7.56, 7.56), ('d', ['7.8Hz'], '1H', 7.5, 7.5), ('d', ['7.8Hz'], '1H', 7.35, 7.35), ('t', ['7.8Hz'], '1H', 7.29, 7.29), ('t', ['7.8Hz'], '1H', 7.16, 7.16), ('t', ['7.8Hz'], '1H', 7.12, 7.12), ('m', [], '2H', 7.05, 7.02), ('m', [], '2H', ... | 19 | 15 | 19 |
10.1039_d3qo00502j | Cc1ccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)c3ccccc32)c(O)c1 | 6 | 6 | [0.05965051 0.04365235 0.19717807 0.14550782] | [0.05633659 0.19570314 0.93894312 0.40742188] | 13C NMR | 100 MHz | DMSO-d6 | 176.0, 155.1, 151.4, 144.1, 142.7, 138.9, 135.6, 131.1, 129.4, 128.4, 126.7, 124.5, 122.7, 122.6, 121.6, 120.1, 119.2, 116.9, 112.4, 108.6, 57.3, 27.1, 21.1 | null | [(176.0, None, None), (155.1, None, None), (151.4, None, None), (144.1, None, None), (142.7, None, None), (138.9, None, None), (135.6, None, None), (131.1, None, None), (129.4, None, None), (128.4, None, None), (126.7, None, None), (124.5, None, None), (122.7, None, None), (122.6, None, None), (121.6, None, None), (120... | 23 | 23 | 23 |
10.1039_d3qo00502j | COc1ccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)c3ccccc32)c(O)c1 | 6 | 6 | [0.05965051 0.42578129 0.19331183 0.52890627] | [0.05688891 0.5777344 0.94004779 0.79023442] | 1H NMR | 400 MHz | DMSO-d6 | 12.12 (br s, 1H), 9.71 (s, 1H), 7.52-7.50 (m, 2H), 7.34 (d, J = 7.2 Hz, 1H), 7.30 (t, J = 7.6 Hz, 1H), 7.14 (br s, 2H), 7.07-7.03 (m, 2H), 6.50 (d, J = 8.8 Hz, 1H), 6.34 (dd, J = 8.8 Hz, J = 2.4 Hz, 1H), 6.28 (d, J = 2.4 Hz, 1H), 3.65 (s, 3H), 3.22 (s, 3H) | null | [('brs', [], '1H', 12.12, 12.12), ('s', [], '1H', 9.71, 9.71), ('m', [], '2H', 7.52, 7.5), ('d', ['7.2Hz'], '1H', 7.34, 7.34), ('t', ['7.6Hz'], '1H', 7.3, 7.3), ('brs', [], '2H', 7.14, 7.14), ('m', [], '2H', 7.07, 7.03), ('d', ['8.8Hz'], '1H', 6.5, 6.5), ('dd', "['8.8Hz', '2.4Hz']", '1H', 6.34, 6.34), ('d', ['2.4Hz'], ... | 19 | 15 | 19 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccc(Cl)cc2O)c2ccccc21 | 6 | 7 | [0.05965051 0.81093751 0.19303567 0.91093753] | [0.05688891 0.07519532 0.93949546 0.25625001] | 1H NMR | 600 MHz | DMSO-d6 | 12.21 (br s, 1H), 10.28 (s, 1H), 7.56-7.51 (m, 2H), 7.36 (d, J = 7.2 Hz, 1H), 7.33-7.31 (m, 1H), 7.16-7.15 (m, 2H), 7.08-7.05 (m, 2H), 6.84 (dd, J1 = 8.4 Hz, J2 = 2.4 Hz, 1H), 6.76 (d, J = 2.4 Hz, 1H), 6.64 (d, J = 8.4 Hz, 1H), 3.23 (s, 3H) | null | [('brs', [], '1H', 12.21, 12.21), ('s', [], '1H', 10.28, 10.28), ('m', [], '2H', 7.56, 7.51), ('d', ['7.2Hz'], '1H', 7.36, 7.36), ('m', [], '1H', 7.33, 7.31), ('m', [], '2H', 7.16, 7.15), ('m', [], '2H', 7.08, 7.05), ('dd', "['8.4Hz', '2.4Hz']", '1H', 6.84, 6.84), ('d', ['2.4Hz'], '1H', 6.76, 6.76), ('d', ['8.4Hz'], '1... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccc(Cl)cc2O)c2ccccc21 | 6 | 7 | [0.05965051 0.81093751 0.19303567 0.91093753] | [0.05688891 0.07519532 0.93949546 0.25625001] | 13C NMR | 100 MHz | DMSO-d6 | 175.4, 156.3, 150.8, 144.2, 142.7, 135.6, 133.4, 131.0, 130.5, 128.7, 126.61, 126.58, 122.9, 122.8, 121.7, 119.33, 119.26, 116.0, 112.4, 108.8, 57.1, 27.1 | null | [(175.4, None, None), (156.3, None, None), (150.8, None, None), (144.2, None, None), (142.7, None, None), (135.6, None, None), (133.4, None, None), (131.0, None, None), (130.5, None, None), (128.7, None, None), (126.61, None, None), (126.58, None, None), (122.9, None, None), (122.8, None, None), (121.7, None, None), (1... | 22 | 22 | 22 |
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