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_c6cc04486g | O=[N+]([O-])c1ccccc1Sc1ccc(C)cc1 | 4 | 4 | [0.12271796 0.49765627 0.24211923 0.53515629] | [0.11719013 0.49570315 0.88113716 0.62304688] | 13C NMR | 101 MHz | CDCl3 | 144.8, 140.4, 140.0, 135.9, 133.3, 130.9, 128.1, 127.2, 125.7, 124.7, 21.4 | null | [(144.8, None, None), (140.4, None, None), (140.0, None, None), (135.9, None, None), (133.3, None, None), (130.9, None, None), (128.1, None, None), (127.2, None, None), (125.7, None, None), (124.7, None, None), (21.4, None, None)] | 13 | 11 | 11 |
10.1039_c6cc04486g | [N+](c1ccccc1Sc1ccc(OC)cc1)(=O)[O-] | 4 | 4 | [0.12271796 0.65039062 0.26423058 0.68789064] | [0.10502889 0.64453125 0.88113716 0.78750001] | 1H NMR | 400 MHz | CDCl3 | 8.21 (dd, J = 8.3, 1.5 Hz, 1H), 7.53-7.46 (m, 2H), 7.35-7.29 (m, 1H), 7.18 (ddd, J = 8.4, 7.2, 1.3 Hz, 1H), 7.03-6.96 (m, 2H), 6.83 (dd, J = 8.2, 1.3 Hz, 1H), 3.87 (s, 3H) | null | [('dd', ['8.3Hz', '1.5Hz'], '1H', 8.21, 8.21), ('m', [], '2H', 7.53, 7.46), ('m', [], '1H', 7.35, 7.29), ('ddd', ['8.4Hz', '7.2Hz', '1.3Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 7.03, 6.96), ('dd', ['8.2Hz', '1.3Hz'], '1H', 6.83, 6.83), ('s', [], '3H', 3.87, 3.87)] | 11 | 7 | 11 |
10.1039_c6cc04486g | [N+](c1ccccc1Sc1ccc(OC)cc1)(=O)[O-] | 4 | 4 | [0.12271796 0.65039062 0.26423058 0.68789064] | [0.10502889 0.64453125 0.88113716 0.78750001] | 13C NMR | 101 MHz | CDCl3 | 161.1, 144.5, 140.6, 137.6, 133.3, 127.8, 125.7, 124.6, 121.1, 115.6, 55.4 | null | [(161.1, None, None), (144.5, None, None), (140.6, None, None), (137.6, None, None), (133.3, None, None), (127.8, None, None), (125.7, None, None), (124.6, None, None), (121.1, None, None), (115.6, None, None), (55.4, None, None)] | 13 | 11 | 11 |
10.1039_c6cc04486g | O=[N+]([O-])c1ccccc1Sc1ccc(Cl)cc1 | 4 | 4 | [0.12299437 0.83125004 0.24902903 0.86875006] | [0.2634014 0.83046876 0.88003155 0.88203129] | 1H NMR | 400 MHz | CDCl3 | 8.24 (dd, J = 8.3, 1.5 Hz, 1H), 7.58-7.51 (m, 2H), 7.51-7.44 (m, 2H), 7.43-7.35 (m, 1H), 7.26 (ddd, J = 8.4, 4.6, 1.0 Hz, 1H), 6.88 (dd, J = 8.2, 1.3 Hz, 1H) | null | [('dd', ['8.3Hz', '1.5Hz'], '1H', 8.24, 8.24), ('m', [], '2H', 7.58, 7.51), ('m', [], '2H', 7.51, 7.44), ('m', [], '1H', 7.43, 7.35), ('ddd', ['8.4Hz', '4.6Hz', '1.0Hz'], '1H', 7.26, 7.26), ('dd', ['8.2Hz', '1.3Hz'], '1H', 6.88, 6.88)] | 8 | 6 | 8 |
10.1039_c6cc04486g | O=[N+]([O-])c1ccccc1Sc1ccc(Cl)cc1 | 4 | 4 | [0.12299437 0.83125004 0.24902903 0.86875006] | [0.2634014 0.83046876 0.88003155 0.88203129] | 13C NMR | 101 MHz | CDCl3 | 145.1, 138.7, 137.1, 136.5, 133.5, 130.3, 129.6, 128.2, 125.8, 125.2 | null | [(145.1, None, None), (138.7, None, None), (137.1, None, None), (136.5, None, None), (133.5, None, None), (130.3, None, None), (129.6, None, None), (128.2, None, None), (125.8, None, None), (125.2, None, None)] | 12 | 10 | 10 |
10.1039_c6cc04486g | O=[N+]([O-])c1ccccc1Sc1ccccn1 | 5 | 5 | [0.12216519 0.21914064 0.22636491 0.25664064] | [0.11719013 0.21796876 0.88334828 0.34492188] | 1H NMR | 400 MHz | CDCl3 | 8.55 (ddd, J = 4.8, 1.9, 0.8 Hz, 1H), 8.09 (dd, J = 8.2, 1.5 Hz, 1H), 7.67 (td, J = 7.7, 1.9 Hz, 1H), 7.49-7.38 (m, 2H), 7.35-7.29 (m, 1H), 7.28-7.20 (m, 2H) | null | [('ddd', ['4.8Hz', '1.9Hz', '0.8Hz'], '1H', 8.55, 8.55), ('dd', ['8.2Hz', '1.5Hz'], '1H', 8.09, 8.09), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.49, 7.38), ('m', [], '1H', 7.35, 7.29), ('m', [], '2H', 7.28, 7.2)] | 8 | 8 | 8 |
10.1039_c6cc04486g | O=[N+]([O-])c1ccccc1Sc1ccccn1 | 5 | 5 | [0.12216519 0.21914064 0.22636491 0.25664064] | [0.11719013 0.21796876 0.88334828 0.34492188] | 13C NMR | 101 MHz | CDCl3 | 155.5, 150.8, 147.7, 137.6, 133.3, 133.1, 131.7, 127.6, 126.9, 125.4, 122.8 | null | [(155.5, None, None), (150.8, None, None), (147.7, None, None), (137.6, None, None), (133.3, None, None), (133.1, None, None), (131.7, None, None), (127.6, None, None), (126.9, None, None), (125.4, None, None), (122.8, None, None)] | 11 | 11 | 11 |
10.1039_c6cc04486g | [N+](c1c(C)cccc1Sc1ccccc1)(=O)[O-] | 5 | 5 | [0.12244158 0.39414065 0.22581213 0.44179689] | [0.11663735 0.38476566 0.88058436 0.53046879] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.38 (m, 2H), 7.38-7.29 (m, 3H), 7.22 (t, J = 7.7 Hz, 1H), 7.15 (ddd, J = 7.6, 1.3, 0.6 Hz, 1H), 7.07 (dd, J = 7.8, 0.8 Hz, 1H), 2.37 (s, 3H) | null | [('m', [], '2H', 7.46, 7.38), ('m', [], '3H', 7.38, 7.29), ('t', ['7.7Hz'], '1H', 7.22, 7.22), ('ddd', ['7.6Hz', '1.3Hz', '0.6Hz'], '1H', 7.15, 7.15), ('dd', ['7.8Hz', '0.8Hz'], '1H', 7.07, 7.07), ('s', [], '3H', 2.37, 2.37)] | 11 | 7 | 11 |
10.1039_c6cc04486g | [N+](c1c(C)cccc1Sc1ccccc1)(=O)[O-] | 5 | 5 | [0.12244158 0.39414065 0.22581213 0.44179689] | [0.11663735 0.38476566 0.88058436 0.53046879] | 13C NMR | 151 MHz | CDCl3 | 151.5, 133.2, 132.8, 131.0, 130.4, 130.3, 130.1, 129.8, 129.5, 128.4, 17.9 | null | [(151.5, None, None), (133.2, None, None), (132.8, None, None), (131.0, None, None), (130.4, None, None), (130.3, None, None), (130.1, None, None), (129.8, None, None), (129.5, None, None), (128.4, None, None), (17.9, None, None)] | 13 | 11 | 11 |
10.1039_c6cc04486g | [N+](c1c(F)cccc1Sc1ccccc1)(=O)[O-] | 5 | 5 | [0.12935137 0.57109378 0.23161634 0.62109375] | [0.12050684 0.57109378 0.88168986 0.73359379] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.29 (m, 5H), 7.29-7.20 (m, 1H), 7.09-6.96 (m, 1H), 6.81 (ddd, J = 9.4, 8.2, 4.6 Hz, 1H) | null | [('m', [], '5H', 7.53, 7.29), ('m', [], '1H', 7.29, 7.2), ('m', [], '1H', 7.09, 6.96), ('ddd', ['9.4Hz', '8.2Hz', '4.6Hz'], '1H', 6.81, 6.81)] | 8 | 6 | 8 |
10.1039_c6cc04486g | [N+](c1c(F)cccc1Sc1ccccc1)(=O)[O-] | 5 | 5 | [0.12935137 0.57109378 0.23161634 0.62109375] | [0.12050684 0.57109378 0.88168986 0.73359379] | 13C NMR | 101 MHz | CDCl3 | 154.8 (d, 1JC-F = 263 Hz), 136.2 (d, 3JC-F = 7 Hz), 134.5, 132.1 (d, 2JC-F = 22 Hz), 131.9 (d, 3JC-F = 9 Hz), 131.1, 129.9, 129.6, 125.5 (d, 4JC-F = 4 Hz), 114.1 (d, 2JC-F = 20 Hz) | null | [(154.8, 'd', 263.0), (136.2, 'd', 7.0), (134.5, None, None), (132.1, 'd', 22.0), (131.9, 'd', 9.0), (131.1, None, None), (129.9, None, None), (129.6, None, None), (125.5, 'd', 4.0), (114.1, 'd', 20.0)] | 12 | 10 | 10 |
10.1039_c6cc04486g | [N+](c1cc(C)ccc1Sc1ccccc1)(=O)[O-] | 6 | 6 | [0.12271796 0.20234376 0.24156645 0.23984377] | [0.11553178 0.19980469 0.88445378 0.32597659] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 1.0 Hz, 1H), 7.56 (ddd, J = 3.7, 3.1, 1.4 Hz, 2H), 7.50-7.41 (m, 3H), 7.15 (ddd, J = 8.3, 2.0, 0.6 Hz, 1H), 6.76 (d, J = 8.3 Hz, 1H), 2.36 (s, 3H) | null | [('d', ['1.0Hz'], '1H', 8.02, 8.02), ('ddd', ['3.7Hz', '3.1Hz', '1.4Hz'], '2H', 7.56, 7.56), ('m', [], '3H', 7.5, 7.41), ('ddd', ['8.3Hz', '2.0Hz', '0.6Hz'], '1H', 7.15, 7.15), ('d', ['8.3Hz'], '1H', 6.76, 6.76), ('s', [], '3H', 2.36, 2.36)] | 11 | 7 | 11 |
10.1039_c6cc04486g | [N+](c1cc(C)ccc1Sc1ccccc1)(=O)[O-] | 6 | 6 | [0.12271796 0.20234376 0.24156645 0.23984377] | [0.11553178 0.19980469 0.88445378 0.32597659] | 13C NMR | 101 MHz | CDCl3 | 145.0, 135.7, 135.6, 135.5, 134.5, 131.5, 129.9, 129.7, 128.4, 125.7, 20.39 | null | [(145.0, None, None), (135.7, None, None), (135.6, None, None), (135.5, None, None), (134.5, None, None), (131.5, None, None), (129.9, None, None), (129.7, None, None), (128.4, None, None), (125.7, None, None), (20.39, None, None)] | 13 | 11 | 11 |
10.1039_c6cc04486g | [N+](c1cc(OC)ccc1Sc1ccccc1)(=O)[O-] | 6 | 6 | [0.12299437 0.36914066 0.26616532 0.40664064] | [0.11774292 0.36660158 0.88113716 0.52890627] | 1H NMR | 400 MHz | CDCl3 | 7.68 (d, J = 2.8 Hz, 1H), 7.57-7.49 (m, 2H), 7.46-7.39 (m, 3H), 6.95 (dd, J = 9.0, 2.9 Hz, 1H), 6.83 (d, J = 9.0 Hz, 1H), 3.84 (s, 3H) | null | [('d', ['2.8Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.57, 7.49), ('m', [], '3H', 7.46, 7.39), ('dd', ['9.0Hz', '2.9Hz'], '1H', 6.95, 6.95), ('d', ['9.0Hz'], '1H', 6.83, 6.83), ('s', [], '3H', 3.84, 3.84)] | 11 | 7 | 11 |
10.1039_c6cc04486g | [N+](c1cc(OC)ccc1Sc1ccccc1)(=O)[O-] | 6 | 6 | [0.12299437 0.36914066 0.26616532 0.40664064] | [0.11774292 0.36660158 0.88113716 0.52890627] | 13C NMR | 101 MHz | CDCl3 | 157.2, 146.0, 141.8, 135.0, 132.0, 130.0, 129.8, 129.4, 121.5, 108.9, 55.8 | null | [(157.2, None, None), (146.0, None, None), (141.8, None, None), (135.0, None, None), (132.0, None, None), (130.0, None, None), (129.8, None, None), (129.4, None, None), (121.5, None, None), (108.9, None, None), (55.8, None, None)] | 13 | 11 | 11 |
10.1039_c6cc04486g | [N+](c1cc(F)ccc1Sc1ccccc1)(=O)[O-] | 6 | 6 | [0.12244158 0.57226566 0.24571233 0.61054692] | [0.11884849 0.57031254 0.88003155 0.73359379] | 1H NMR | 600 MHz | CDCl3 | 7.94 (dd, J = 8.4, 2.8 Hz, 1H), 7.60-7.54 (m, 2H), 7.51-7.45 (m, 3H), 7.11 (ddd, J = 9.1, 7.2, 2.8 Hz, 1H), 6.86 (dd, J = 9.1, 5.2 Hz, 1H) | null | [('dd', ['8.4Hz', '2.8Hz'], '1H', 7.94, 7.94), ('m', [], '2H', 7.6, 7.54), ('m', [], '3H', 7.51, 7.45), ('ddd', ['9.1Hz', '7.2Hz', '2.8Hz'], '1H', 7.11, 7.11), ('dd', ['9.1Hz', '5.2Hz'], '1H', 6.86, 6.86)] | 8 | 6 | 8 |
10.1039_c6cc04486g | [N+](c1cc(F)ccc1Sc1ccccc1)(=O)[O-] | 6 | 6 | [0.12244158 0.57226566 0.24571233 0.61054692] | [0.11884849 0.57031254 0.88003155 0.73359379] | 13C NMR | 151 MHz | CDCl3 | 159.3 (d, 1JC-F = 249 Hz), 145.1 (d, 3JC-F = 8 Hz), 135.7, 134.8 (d, 4JC-F = 3 Hz), 130.8, 130.2, 130.1, 130.0 (d, 3JC-F = 7 Hz), 121.3 (d, 2JC-F = 22 Hz), 112.6 (d, 2JC-F = 27 Hz) | null | [(159.3, 'd', 249.0), (145.1, 'd', 8.0), (135.7, None, None), (134.8, 'd', 3.0), (130.8, None, None), (130.2, None, None), (130.1, None, None), (130.0, 'd', 7.0), (121.3, 'd', 22.0), (112.6, 'd', 27.0)] | 12 | 10 | 10 |
10.1039_c6cc04486g | O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1 | 6 | 6 | [0.12271796 0.77656254 0.25262213 0.81250007] | [0.11663735 0.77343757 0.88445378 0.86484381] | 1H NMR | 400 MHz | CDCl3 | 8.20 (d, J = 2.3 Hz, 1H), 7.60-7.53 (m, 2H), 7.52-7.46 (m, 3H), 7.28 (dd, J = 8.8, 2.4 Hz, 1H), 6.79 (d, J = 8.8 Hz, 1H) | null | [('d', ['2.3Hz'], '1H', 8.2, 8.2), ('m', [], '2H', 7.6, 7.53), ('m', [], '3H', 7.52, 7.46), ('dd', ['8.8Hz', '2.4Hz'], '1H', 7.28, 7.28), ('d', ['8.8Hz'], '1H', 6.79, 6.79)] | 8 | 6 | 8 |
10.1039_c6cc04486g | [N+](c1ccc(C)cc1Sc1ccccc1)(=O)[O-] | 7 | 7 | [0.12244158 0.1654297 0.24184286 0.20175782] | [0.11940127 0.16308594 0.88555939 0.28906252] | 1H NMR | 400 MHz | CDCl3 | 8.13 (d, J = 8.4 Hz, 1H), 7.58 (ddd, J = 5.1, 4.0, 2.1 Hz, 2H), 7.53-7.43 (m, 3H), 6.99 (ddd, J = 8.4, 1.8, 0.6 Hz, 1H), 6.62 (d, J = 0.9 Hz, 1H), 2.20 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.13, 8.13), ('ddd', ['5.1Hz', '4.0Hz', '2.1Hz'], '2H', 7.58, 7.58), ('m', [], '3H', 7.53, 7.43), ('ddd', ['8.4Hz', '1.8Hz', '0.6Hz'], '1H', 6.99, 6.99), ('d', ['0.9Hz'], '1H', 6.62, 6.62), ('s', [], '3H', 2.2, 2.2)] | 11 | 7 | 11 |
10.1039_c6cc04486g | [N+](c1ccc(C)cc1Sc1ccccc1)(=O)[O-] | 7 | 7 | [0.12244158 0.1654297 0.24184286 0.20175782] | [0.11940127 0.16308594 0.88555939 0.28906252] | 13C NMR | 101 MHz | CDCl3 | 144.7, 142.3, 139.3, 135.8, 131.1, 130.0, 129.9, 128.3, 125.9, 125.7, 21.6 | null | [(144.7, None, None), (142.3, None, None), (139.3, None, None), (135.8, None, None), (131.1, None, None), (130.0, None, None), (129.9, None, None), (128.3, None, None), (125.9, None, None), (125.7, None, None), (21.6, None, None)] | 13 | 11 | 11 |
10.1039_c6cc04486g | O=Cc1ccc([N+](=O)[O-])c(Sc2ccccc2)c1 | 7 | 7 | [0.12271796 0.33125001 0.2672709 0.36914066] | [0.11719013 0.33007812 0.88003155 0.49023441] | 1H NMR | 400 MHz | CDCl3 | 9.81 (s, 1H), 8.33 (d, J = 8.4 Hz, 1H), 7.68 (dd, J = 8.4, 1.7 Hz, 1H), 7.65-7.58 (m, 2H), 7.58-7.49 (m, 3H), 7.33 (d, J = 1.6 Hz, 1H) | null | [('s', [], '1H', 9.81, 9.81), ('d', ['8.4Hz'], '1H', 8.33, 8.33), ('dd', ['8.4Hz', '1.7Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.65, 7.58), ('m', [], '3H', 7.58, 7.49), ('d', ['1.6Hz'], '1H', 7.33, 7.33)] | 9 | 7 | 9 |
10.1039_c6cc04486g | O=Cc1ccc([N+](=O)[O-])c(Sc2ccccc2)c1 | 7 | 7 | [0.12271796 0.33125001 0.2672709 0.36914066] | [0.11719013 0.33007812 0.88003155 0.49023441] | 13C NMR | 101 MHz | CDCl3 | 190.0, 147.6, 140.9, 138.6, 135.8, 130.5, 130.4, 130.2, 129.9, 126.4, 124.5 | null | [(190.0, None, None), (147.6, None, None), (140.9, None, None), (138.6, None, None), (135.8, None, None), (130.5, None, None), (130.4, None, None), (130.2, None, None), (129.9, None, None), (126.4, None, None), (124.5, None, None)] | 13 | 11 | 11 |
10.1039_c6cc04486g | [N+](c1cccc(C)c1Sc1ccccc1)(=O)[O-] | 7 | 7 | [0.12327076 0.53632817 0.22443017 0.58476565] | [0.12382353 0.53359376 0.88003155 0.69453129] | 1H NMR | 600 MHz | CDCl3 | 7.54 (dd, J = 7.9, 1.4 Hz, 1H), 7.48-7.44 (m, 1H), 7.41 (t, J = 7.7 Hz, 1H), 7.25-7.20 (m, 2H), 7.18-7.14 (m, 1H), 7.11-7.06 (m, 2H), 2.37 (s, 3H) | null | [('dd', ['7.9Hz', '1.4Hz'], '1H', 7.54, 7.54), ('m', [], '1H', 7.48, 7.44), ('t', ['7.7Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.25, 7.2), ('m', [], '1H', 7.18, 7.14), ('m', [], '2H', 7.11, 7.06), ('s', [], '3H', 2.37, 2.37)] | 11 | 7 | 11 |
10.1039_c6cc04486g | [N+](c1cccc(C)c1Sc1ccccc1)(=O)[O-] | 7 | 7 | [0.12327076 0.53632817 0.22443017 0.58476565] | [0.12382353 0.53359376 0.88003155 0.69453129] | 13C NMR | 151 MHz | CDCl3 | 145.4, 135.3, 133.6, 132.2, 129.4, 129.1, 128.0, 126.3, 125.3, 121.0, 21.4 | null | [(145.4, None, None), (135.3, None, None), (133.6, None, None), (132.2, None, None), (129.4, None, None), (129.1, None, None), (128.0, None, None), (126.3, None, None), (125.3, None, None), (121.0, None, None), (21.4, None, None)] | 13 | 11 | 11 |
10.1039_c6cc04486g | [N+](c1cc(OC)c(OC)cc1Sc1ccccc1)(=O)[O-] | 7 | 7 | [0.12603467 0.74062501 0.26892923 0.77890631] | [0.11940127 0.73671876 0.88003155 0.88203129] | 1H NMR | 400 MHz | CDCl3 | 7.76 (s, 1H), 7.64-7.56 (m, 2H), 7.48 (dd, J = 4.2, 2.4 Hz, 3H), 6.18 (s, 1H), 3.91 (s, 3H), 3.50 (s, 3H) | null | [('s', [], '1H', 7.76, 7.76), ('m', [], '2H', 7.64, 7.56), ('dd', ['4.2Hz', '2.4Hz'], '3H', 7.48, 7.48), ('s', [], '1H', 6.18, 6.18), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.5, 3.5)] | 13 | 7 | 13 |
10.1039_c6cc04486g | [N+](c1cc(OC)c(OC)cc1Sc1ccccc1)(=O)[O-] | 7 | 7 | [0.12603467 0.74062501 0.26892923 0.77890631] | [0.11940127 0.73671876 0.88003155 0.88203129] | 13C NMR | 101 MHz | CDCl3 | 153.5, 146.3, 137.3, 135.9, 134.2, 131.5, 130.0, 129.9, 109.2, 107.8, 56.3, 55.7 | null | [(153.5, None, None), (146.3, None, None), (137.3, None, None), (135.9, None, None), (134.2, None, None), (131.5, None, None), (130.0, None, None), (129.9, None, None), (109.2, None, None), (107.8, None, None), (56.3, None, None), (55.7, None, None)] | 14 | 12 | 12 |
10.1039_c6cc04486g | CS(=O)(=O)c1ccccc1Sc1ccccc1 | 8 | 7 | [0.12133601 0.1303711 0.22415377 0.17705079] | [0.12105962 0.90234382 0.8037474 0.91484378] | 1H NMR | 600 MHz | CDCl3 | 8.08 (dd, J = 7.9, 1.5 Hz, 1H), 7.51 (ddd, J = 4.4, 2.4, 1.4 Hz, 2H), 7.46-7.41 (m, 3H), 7.40-7.35 (m, 1H), 7.33-7.28 (m, 1H), 7.04 (dd, J = 8.0, 1.1 Hz, 1H), 3.35 (s, 3H) | null | [('dd', ['7.9Hz', '1.5Hz'], '1H', 8.08, 8.08), ('ddd', ['4.4Hz', '2.4Hz', '1.4Hz'], '2H', 7.51, 7.51), ('m', [], '3H', 7.46, 7.41), ('m', [], '1H', 7.4, 7.35), ('m', [], '1H', 7.33, 7.28), ('dd', ['8.0Hz', '1.1Hz'], '1H', 7.04, 7.04), ('s', [], '3H', 3.35, 3.35)] | 12 | 8 | 12 |
10.1039_c6cc04486g | CS(=O)(=O)c1ccccc1Sc1ccccc1 | 8 | 7 | [0.12133601 0.1303711 0.22415377 0.17705079] | [0.12105962 0.90234382 0.8037474 0.91484378] | 13C NMR | 151 MHz | CDCl3 | 139.5, 137.5, 134.3, 133.6, 131.9, 130.1, 129.9, 129.8, 129.2, 125.8, 41.9 | null | [(139.5, None, None), (137.5, None, None), (134.3, None, None), (133.6, None, None), (131.9, None, None), (130.1, None, None), (129.9, None, None), (129.8, None, None), (129.2, None, None), (125.8, None, None), (41.9, None, None)] | 13 | 11 | 11 |
10.1039_c6cc04486g | COc1ccc(Sc2oc(-c3ccccc3)nc2C)cc1 | 9 | 9 | [0.12271796 0.32421875 0.29518645 0.35859376] | [0.11940127 0.32050782 0.88445378 0.48125003] | 1H NMR | 400 MHz | CDCl3 | 8.09-7.99 (m, 2H), 7.44 (ddd, J = 3.6, 2.4, 1.2 Hz, 3H), 7.34-7.23 (m, 2H), 6.88-6.80 (m, 2H), 3.76 (s, 3H), 2.36 (s, 3H) | null | [('m', [], '2H', 8.09, 7.99), ('ddd', ['3.6Hz', '2.4Hz', '1.2Hz'], '3H', 7.44, 7.44), ('m', [], '2H', 7.34, 7.23), ('m', [], '2H', 6.88, 6.8), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.36, 2.36)] | 15 | 7 | 15 |
10.1039_c6cc04486g | COc1ccc(Sc2oc(-c3ccccc3)nc2C)cc1 | 9 | 9 | [0.12271796 0.32421875 0.29518645 0.35859376] | [0.11940127 0.32050782 0.88445378 0.48125003] | 13C NMR | 101 MHz | CDCl3 | 163.0, 159.1, 144.4, 138.5, 130.9, 130.6, 128.7, 127.1, 126.4, 125.3, 114.8, 55.3, 12.3 | null | [(163.0, None, None), (159.1, None, None), (144.4, None, None), (138.5, None, None), (130.9, None, None), (130.6, None, None), (128.7, None, None), (127.1, None, None), (126.4, None, None), (125.3, None, None), (114.8, None, None), (55.3, None, None), (12.3, None, None)] | 17 | 13 | 13 |
10.1039_c6cc04486g | C1(C=CC=CC=1)C1OC(SC2C=CC(Cl)=CC=2)=C(C)N=1 | 9 | 9 | [0.12299437 0.52812503 0.28136686 0.56250004] | [0.11663735 0.52343754 0.88500659 0.66796882] | 1H NMR | 400 MHz | CDCl3 | 8.11-7.97 (m, 2H), 7.54-7.40 (m, 3H), 7.29-7.21 (m, 2H), 7.19-7.10 (m, 2H), 2.34 (s, 3H) | null | [('m', [], '2H', 8.11, 7.97), ('m', [], '3H', 7.54, 7.4), ('m', [], '2H', 7.29, 7.21), ('m', [], '2H', 7.19, 7.1), ('s', [], '3H', 2.34, 2.34)] | 12 | 6 | 12 |
10.1039_c6cc04486g | C1(C=CC=CC=1)C1OC(SC2C=CC(Cl)=CC=2)=C(C)N=1 | 9 | 9 | [0.12299437 0.52812503 0.28136686 0.56250004] | [0.11663735 0.52343754 0.88500659 0.66796882] | 13C NMR | 101 MHz | CDCl3 | 163.7, 146.1, 136.3, 133.8, 132.7, 130.9, 129.3, 128.8, 128.7, 126.9, 126.5, 12.2 | null | [(163.7, None, None), (146.1, None, None), (136.3, None, None), (133.8, None, None), (132.7, None, None), (130.9, None, None), (129.3, None, None), (128.8, None, None), (128.7, None, None), (126.9, None, None), (126.5, None, None), (12.2, None, None)] | 16 | 12 | 12 |
10.1039_c6cc04486g | Cc1nc(-c2ccccc2)sc1Sc1ccccc1 | 9 | 9 | [0.12354715 0.7136719 0.25262213 0.74804695] | [0.11774292 0.70937501 0.87782044 0.85312506] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.88 (m, 2H), 7.46-7.40 (m, 3H), 7.31-7.23 (m, 2H), 7.22-7.13 (m, 3H), 2.54 (s, 3H) | null | [('m', [], '2H', 7.95, 7.88), ('m', [], '3H', 7.46, 7.4), ('m', [], '2H', 7.31, 7.23), ('m', [], '3H', 7.22, 7.13), ('s', [], '3H', 2.54, 2.54)] | 13 | 7 | 13 |
10.1039_c6cc04486g | Cc1nc(-c2ccccc2)sc1Sc1ccccc1 | 9 | 9 | [0.12354715 0.7136719 0.25262213 0.74804695] | [0.11774292 0.70937501 0.87782044 0.85312506] | 13C NMR | 101 MHz | CDCl3 | 170.0, 159.9, 137.2, 133.3, 130.4, 129.1, 128.9, 126.9, 126.4, 126.1, 120.2, 15.7 | null | [(170.0, None, None), (159.9, None, None), (137.2, None, None), (133.3, None, None), (130.4, None, None), (129.1, None, None), (128.9, None, None), (126.9, None, None), (126.4, None, None), (126.1, None, None), (120.2, None, None), (15.7, None, None)] | 16 | 12 | 12 |
10.1039_c6cc04486g | COc1ccc(Sc2sc(-c3ccccc3)nc2C)cc1 | 10 | 9 | [0.12327076 0.09277345 0.29491008 0.12714844] | [0.12050684 0.85859379 0.61967045 0.87265631] | 1H NMR | 400 MHz | CDCl3 | 7.94-7.83 (m, 2H), 7.47-7.35 (m, 3H), 7.29-7.20 (m, 2H), 6.89-6.80 (m, 2H), 3.78 (s, 3H), 2.56 (s, 3H) | null | [('m', [], '2H', 7.94, 7.83), ('m', [], '3H', 7.47, 7.35), ('m', [], '2H', 7.29, 7.2), ('m', [], '2H', 6.89, 6.8), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 2.56, 2.56)] | 15 | 7 | 15 |
10.1039_c6cc04486g | COc1ccc(Sc2sc(-c3ccccc3)nc2C)cc1 | 10 | 9 | [0.12327076 0.09277345 0.29491008 0.12714844] | [0.12050684 0.85859379 0.61967045 0.87265631] | 13C NMR | 101 MHz | CDCl3 | 169.1, 158.9, 158.1, 133.4, 130.6, 130.2, 128.8, 127.4, 126.3, 123.0, 114.8, 55.3, 15.7 | null | [(169.1, None, None), (158.9, None, None), (158.1, None, None), (133.4, None, None), (130.6, None, None), (130.2, None, None), (128.8, None, None), (127.4, None, None), (126.3, None, None), (123.0, None, None), (114.8, None, None), (55.3, None, None), (15.7, None, None)] | 17 | 13 | 13 |
10.1039_c6cc04486g | c1ccc(Sc2cnco2)cc1 | 10 | 10 | [0.12465272 0.46796879 0.22470654 0.50234376] | [0.12161241 0.45937501 0.88003155 0.58359377] | 1H NMR | 600 MHz | CDCl3 | 8.01 (s, 1H), 7.37 (s, 1H), 7.33-7.22 (m, 5H) | null | [('s', [], '1H', 8.01, 8.01), ('s', [], '1H', 7.37, 7.37), ('m', [], '5H', 7.33, 7.22)] | 7 | 5 | 7 |
10.1039_c6cc04486g | c1ccc(Sc2cnco2)cc1 | 10 | 10 | [0.12465272 0.46796879 0.22470654 0.50234376] | [0.12161241 0.45937501 0.88003155 0.58359377] | 13C NMR | 151 MHz | CDCl3 | 154.3, 133.7, 133.0, 129.3, 128.9, 127.3 | null | [(154.3, None, None), (133.7, None, None), (133.0, None, None), (129.3, None, None), (128.9, None, None), (127.3, None, None)] | 9 | 7 | 6 |
10.1039_c6cc04486g | Cc1ccc(S(=O)(=O)n2c(Sc3ccc(Cl)cc3)cc3ccccc23)cc1 | 10 | 10 | [0.12161241 0.62812504 0.25317491 0.70781253] | [0.10558168 0.62617192 0.88113716 0.78906257] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 8.4 Hz, 1H), 7.81 (d, J = 8.4 Hz, 2H), 7.44-7.38 (m, 1H), 7.38-7.32 (m, 1H), 7.29-7.13 (m, 7H), 6.50 (s, 1H), 2.35 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.28, 8.28), ('d', ['8.4Hz'], '2H', 7.81, 7.81), ('m', [], '1H', 7.44, 7.38), ('m', [], '1H', 7.38, 7.32), ('m', [], '7H', 7.29, 7.13), ('s', [], '1H', 6.5, 6.5), ('s', [], '3H', 2.35, 2.35)] | 16 | 10 | 16 |
10.1039_c6cc04486g | Cc1ccc(S(=O)(=O)n2c(Sc3ccc(Cl)cc3)cc3ccccc23)cc1 | 10 | 10 | [0.12161241 0.62812504 0.25317491 0.70781253] | [0.10558168 0.62617192 0.88113716 0.78906257] | 13C NMR | 101 MHz | CDCl3 | 145.0, 138.2, 135.5, 133.7, 133.1, 131.7, 131.6, 129.6, 129.3, 129.1, 127.0, 125.1, 123.7, 120.2, 116.9, 114.9, 21.5 | null | [(145.0, None, None), (138.2, None, None), (135.5, None, None), (133.7, None, None), (133.1, None, None), (131.7, None, None), (131.6, None, None), (129.6, None, None), (129.3, None, None), (129.1, None, None), (127.0, None, None), (125.1, None, None), (123.7, None, None), (120.2, None, None), (116.9, None, None), (114... | 21 | 17 | 17 |
10.1039_c6cc04486g | [O-][n+]1ccccc1Sc1ccccc1 | 10 | 10 | [0.1249291 0.83593757 0.22829964 0.88281257] | [0.24322482 0.82968756 0.88113716 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 8.21 (dd, J = 6.2, 1.3 Hz, 1H), 7.60 (ddd, J = 5.5, 4.5, 2.6 Hz, 2H), 7.54-7.41 (m, 3H), 7.00 (pd, J = 7.5, 1.8 Hz, 2H), 6.50 (dd, J = 7.9, 2.2 Hz, 1H) | null | [('dd', ['6.2Hz', '1.3Hz'], '1H', 8.21, 8.21), ('ddd', ['5.5Hz', '4.5Hz', '2.6Hz'], '2H', 7.6, 7.6), ('m', [], '3H', 7.54, 7.41), ('pd', ['7.5Hz', '1.8Hz'], '2H', 7.0, 7.0), ('dd', ['7.9Hz', '2.2Hz'], '1H', 6.5, 6.5)] | 9 | 7 | 9 |
10.1039_c6cc04486g | [O-][n+]1ccccc1Sc1ccccc1 | 10 | 10 | [0.1249291 0.83593757 0.22829964 0.88281257] | [0.24322482 0.82968756 0.88113716 0.90156254] | 13C NMR | 101 MHz | CDCl3 | 154.0, 138.2, 136.0, 130.3, 130.1, 128.4, 125.6, 121.9, 120.5 | null | [(154.0, None, None), (138.2, None, None), (136.0, None, None), (130.3, None, None), (130.1, None, None), (128.4, None, None), (125.6, None, None), (121.9, None, None), (120.5, None, None)] | 11 | 9 | 9 |
10.1021_acs.orglett.7b02688 | C=CCC(O)c1ccccc1 | 2 | 2 | [0.17920498 0.42734377 0.29698991 0.48515628] | [0.1784467 0.51328127 0.81741732 0.56484377] | 13C NMR | 101 MHz | CDCl3 | 144.0, 134.5, 128.4, 127.5, 125.9, 118.3, 73.4, 43.8 | null | [(144.0, None, None), (134.5, None, None), (128.4, None, None), (127.5, None, None), (125.9, None, None), (118.3, None, None), (73.4, None, None), (43.8, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccccc2)O1 | 2 | 2 | [0.17971049 0.57578127 0.27778035 0.65156255] | [0.17895221 0.68046878 0.82095591 0.76796877] | 1H NMR | 400 MHz | CDCl3 | 7.37 (t, J = 7.4 Hz, 2H), 7.34 (t, J= 6.4, 3H), 5.50 (t, J = 6.6 Hz, 1H), 2.65 (m, 3H), 2.19 (m, 1H) | null | [('t', ['7.4Hz'], '2H', 7.37, 7.37), ('t', "['6.4Hz']", '3H', 7.34, 7.34), ('t', ['6.6Hz'], '1H', 5.5, 5.5), ('m', [], '3H', 2.65, 2.65), ('m', [], '1H', 2.19, 2.19)] | 10 | 6 | 10 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccccc2)O1 | 2 | 2 | [0.17971049 0.57578127 0.27778035 0.65156255] | [0.17895221 0.68046878 0.82095591 0.76796877] | 13C NMR | 101 MHz | CDCl3 | 176.9, 139.4, 128.8, 128.4, 125.3, 81.2, 30.9, 28.9 | null | [(176.9, None, None), (139.4, None, None), (128.8, None, None), (128.4, None, None), (125.3, None, None), (81.2, None, None), (30.9, None, None), (28.9, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.7b02688 | Cc1ccc(C2CCC(=O)O2)cc1 | 2 | 3 | [0.17971049 0.77851567 0.29800093 0.85625003] | [0.17895221 0.08715821 0.81893387 0.15742188] | 1H NMR | 400 MHz | CDCl3 | 7.20 (q, J = 8.3 Hz, 4H), 5.47 (m, 1H), 2.62 (m, 3H), 2.35 (s, 3H), 2.17 (m, 1H) | null | [('q', ['8.3Hz'], '4H', 7.2, 7.2), ('m', [], '1H', 5.47, 5.47), ('m', [], '3H', 2.62, 2.62), ('s', [], '3H', 2.35, 2.35), ('m', [], '1H', 2.17, 2.17)] | 12 | 6 | 12 |
10.1021_acs.orglett.7b02688 | Cc1ccc(C2CCC(=O)O2)cc1 | 2 | 3 | [0.17971049 0.77851567 0.29800093 0.85625003] | [0.17895221 0.08715821 0.81893387 0.15742188] | 13C NMR | 101 MHz | CDCl3 | 177.0, 138.3, 136.3, 129.4, 125.4, 81.3, 30.9, 29.0, 21.1 | null | [(177.0, None, None), (138.3, None, None), (136.3, None, None), (129.4, None, None), (125.4, None, None), (81.3, None, None), (30.9, None, None), (29.0, None, None), (21.1, None, None)] | 11 | 9 | 9 |
10.1021_acs.orglett.7b02688 | Cc1cccc(C2CCC(=O)O2)c1 | 3 | 3 | [0.180216 0.16826173 0.29774817 0.24414064] | [0.1784467 0.2730469 0.81893387 0.3433594 ] | 1H NMR | 400 MHz | CDCl3 | 7.29 (m, 1H), 7.15 (m, 3H), 5.50 (t, J = 6.9 Hz, 1H), 2.67 (d, J = 4.6 Hz, 3H), 2.39 (s, 3H), 2.21 (m, 1H) | null | [('m', [], '1H', 7.29, 7.29), ('m', [], '3H', 7.15, 7.15), ('t', ['6.9Hz'], '1H', 5.5, 5.5), ('d', ['4.6Hz'], '3H', 2.67, 2.67), ('s', [], '3H', 2.39, 2.39), ('m', [], '1H', 2.21, 2.21)] | 12 | 8 | 12 |
10.1021_acs.orglett.7b02688 | Cc1ccccc1C1CCC(=O)O1 | 3 | 3 | [0.17945773 0.35312502 0.27828586 0.42890626] | [0.17794119 0.45898441 0.81893387 0.5464844 ] | 1H NMR | 400 MHz | CDCl3 | 7.35 (d, J = 4.4 Hz, 1H), 7.26-7.21 (m, 2H), 7.19 (d, J = 3.9 Hz, 1H), 5.71 (t, J = 6.5 Hz, 1H), 2.72-2.61 (m, 3H), 2.34 (s, 3H), 2.17-2.09 (m, 1H) | null | [('d', ['4.4Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 7.26, 7.21), ('d', ['3.9Hz'], '1H', 7.19, 7.19), ('t', ['6.5Hz'], '1H', 5.71, 5.71), ('m', [], '3H', 2.72, 2.61), ('s', [], '3H', 2.34, 2.34), ('m', [], '1H', 2.17, 2.09)] | 12 | 8 | 12 |
10.1021_acs.orglett.7b02688 | COc1ccc(C2CCC(=O)O2)cc1 | 3 | 3 | [0.180216 0.55781255 0.30356159 0.65156255] | [0.17895221 0.68007814 0.81893387 0.75039064] | 1H NMR | 400 MHz | CDCl3 | 7.26 (m, 2H), 6.91 (d, J = 8.5 Hz, 2H), 5.46 (m, 1H), 3.81 (s, 3H), 2.62 (m, 3H), 2.20 (m, 1H) | null | [('m', [], '2H', 7.26, 7.26), ('d', ['8.5Hz'], '2H', 6.91, 6.91), ('m', [], '1H', 5.46, 5.46), ('s', [], '3H', 3.81, 3.81), ('m', [], '3H', 2.62, 2.62), ('m', [], '1H', 2.2, 2.2)] | 12 | 6 | 12 |
10.1021_acs.orglett.7b02688 | COc1ccc(C2CCC(=O)O2)cc1 | 3 | 3 | [0.180216 0.55781255 0.30356159 0.65156255] | [0.17895221 0.68007814 0.81893387 0.75039064] | 13C NMR | 101 MHz | CDCl3 | 176.9, 159.8, 131.2, 127.0, 114.1, 81.3, 55.3, 30.9, 29.2 | null | [(176.9, None, None), (159.8, None, None), (131.2, None, None), (127.0, None, None), (114.1, None, None), (81.3, None, None), (55.3, None, None), (30.9, None, None), (29.2, None, None)] | 11 | 9 | 9 |
10.1021_acs.orglett.7b02688 | CC(C)(C)c1ccc(C2CCC(=O)O2)cc1 | 3 | 4 | [0.17971049 0.76054691 0.31822152 0.85468755] | [0.17794119 0.08720703 0.80882358 0.15712891] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 8.2, 2H), 7.31 (s, 2H), 5.52 (t, J = 6.8, 1H), 2.72-2.62 (m, 3H), 2.29-2.20 (m, 1H), 1.35 (s, 9H) | null | [('d', "['8.2Hz']", '2H', 7.44, 7.44), ('s', [], '2H', 7.31, 7.31), ('t', "['6.8Hz']", '1H', 5.52, 5.52), ('m', [], '3H', 2.72, 2.62), ('m', [], '1H', 2.29, 2.2), ('s', [], '9H', 1.35, 1.35)] | 18 | 6 | 18 |
10.1021_acs.orglett.7b02688 | CC(C)(C)c1ccc(C2CCC(=O)O2)cc1 | 3 | 4 | [0.17971049 0.76054691 0.31822152 0.85468755] | [0.17794119 0.08720703 0.80882358 0.15712891] | 13C NMR | 101 MHz | CDCl3 | 177.0, 151.6, 136.3, 125.7, 125.2, 81.3, 34.6, 31.3, 30.8, 29.0 | null | [(177.0, None, None), (151.6, None, None), (136.3, None, None), (125.7, None, None), (125.2, None, None), (81.3, None, None), (34.6, None, None), (31.3, None, None), (30.8, None, None), (29.0, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccc(F)cc2)O1 | 4 | 4 | [0.18059514 0.3511719 0.30179229 0.43164066] | [0.17895221 0.45742189 0.81842834 0.52773439] | 1H NMR | 400 MHz | CDCl3 | 7.31 (m, 2H), 7.07 (t, J = 8.5 Hz, 2H), 5.48 (m, 1H), 2.66 (d, J = 4.9 Hz, 3H), 2.16 (m, 1H) | null | [('m', [], '2H', 7.31, 7.31), ('t', ['8.5Hz'], '2H', 7.07, 7.07), ('m', [], '1H', 5.48, 5.48), ('d', ['4.9Hz'], '3H', 2.66, 2.66), ('m', [], '1H', 2.16, 2.16)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccc(F)cc2)O1 | 4 | 4 | [0.18059514 0.3511719 0.30179229 0.43164066] | [0.17895221 0.45742189 0.81842834 0.52773439] | 13C NMR | 101 MHz | CDCl3 | 176.7, 163.9, 161.4, 135.2, 135.1, 127.3, 127.2, 115.8, 115.6, 80.7, 31.0, 29.0 | null | [(176.7, None, None), (163.9, None, None), (161.4, None, None), (135.2, None, None), (135.1, None, None), (127.3, None, None), (127.2, None, None), (115.8, None, None), (115.6, None, None), (80.7, None, None), (31.0, None, None), (29.0, None, None)] | 10 | 8 | 12 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccc(Cl)cc2)O1 | 4 | 4 | [0.18072152 0.53515629 0.31013329 0.6164063 ] | [0.1784467 0.64375005 0.81893387 0.71250006] | 1H NMR | 400 MHz | CDCl3 | 7.31 (m, 2H), 7.07 (t, J = 8.5 Hz, 2H), 5.48 (m, 1H), 2.65 (m, 3H), 2.16 (m, 1H) | null | [('m', [], '2H', 7.31, 7.31), ('t', ['8.5Hz'], '2H', 7.07, 7.07), ('m', [], '1H', 5.48, 5.48), ('m', [], '3H', 2.65, 2.65), ('m', [], '1H', 2.16, 2.16)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccc(Br)cc2)O1 | 4 | 4 | [0.18110066 0.72187505 0.31038606 0.80234381] | [0.17794119 0.82812508 0.81842834 0.89687502] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 8.3 Hz, 2H), 7.21 (d, J = 8.2 Hz, 2H), 5.46 (m, 1H), 2.66 (m, 3H), 2.15 (m, 1H) | null | [('d', ['8.3Hz'], '2H', 7.52, 7.52), ('d', ['8.2Hz'], '2H', 7.21, 7.21), ('m', [], '1H', 5.46, 5.46), ('m', [], '3H', 2.66, 2.66), ('m', [], '1H', 2.15, 2.15)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccc(Br)cc2)O1 | 4 | 4 | [0.18110066 0.72187505 0.31038606 0.80234381] | [0.17794119 0.82812508 0.81842834 0.89687502] | 13C NMR | 101 MHz | CDCl3 | 176.6, 138.5, 131.9, 127.0, 122.4, 80.4, 30.9, 28.9 | null | [(176.6, None, None), (138.5, None, None), (131.9, None, None), (127.0, None, None), (122.4, None, None), (80.4, None, None), (30.9, None, None), (28.9, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccc3ccccc3c2)O1 | 5 | 5 | [0.17971049 0.09375001 0.31771601 0.17050782] | [0.1784467 0.19902345 0.81893387 0.26816409] | 1H NMR | 400 MHz | CDCl3 | 7.83 (m, 4H), 7.49 (m, 2H), 7.39 (m, J = 8.5, 1.6 Hz, 1H), 5.64 (m, 1H), 2.67 (m, 3H), 2.25 (m, 1H) | null | [('m', [], '4H', 7.83, 7.83), ('m', [], '2H', 7.49, 7.49), ('m', ['8.5Hz', '1.6Hz'], '1H', 7.39, 7.39), ('m', [], '1H', 5.64, 5.64), ('m', [], '3H', 2.67, 2.67), ('m', [], '1H', 2.25, 2.25)] | 12 | 10 | 12 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccc3ccccc3c2)O1 | 5 | 5 | [0.17971049 0.09375001 0.31771601 0.17050782] | [0.1784467 0.19902345 0.81893387 0.26816409] | 13C NMR | 101 MHz | CDCl3 | 177.0, 136.7, 133.2, 133.2, 128.9, 128.1, 127.8, 126.6, 126.5, 124.3, 122.9, 81.3, 30.9, 28.9 | null | [(177.0, None, None), (136.7, None, None), (133.2, None, None), (133.2, None, None), (128.9, None, None), (128.1, None, None), (127.8, None, None), (126.6, None, None), (126.5, None, None), (124.3, None, None), (122.9, None, None), (81.3, None, None), (30.9, None, None), (28.9, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.7b02688 | [N+](=O)([O-])c1ccc(C2CCC(=O)O2)cc1 | 5 | 5 | [0.18084789 0.27539064 0.32150737 0.3589844 ] | [0.17794119 0.38398438 0.81893387 0.45429688] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 8.4 Hz, 2H), 7.53 (d, J = 8.3 Hz, 2H), 5.60 (t, J = 7.3 Hz, 1H), 2.73 (m, 3H), 2.16 (m, 1H) | null | [('d', ['8.4Hz'], '2H', 8.27, 8.27), ('d', ['8.3Hz'], '2H', 7.53, 7.53), ('t', ['7.3Hz'], '1H', 5.6, 5.6), ('m', [], '3H', 2.73, 2.73), ('m', [], '1H', 2.16, 2.16)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02688 | [N+](=O)([O-])c1ccc(C2CCC(=O)O2)cc1 | 5 | 5 | [0.18084789 0.27539064 0.32150737 0.3589844 ] | [0.17794119 0.38398438 0.81893387 0.45429688] | 13C NMR | 101 MHz | CDCl3 | 175.9, 147.9, 146.6, 125.9, 124.1, 79.6, 30.9, 28.6 | null | [(175.9, None, None), (147.9, None, None), (146.6, None, None), (125.9, None, None), (124.1, None, None), (79.6, None, None), (30.9, None, None), (28.6, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccccc2)(c2ccccc2)O1 | 5 | 6 | [0.17971049 0.83281253 0.29951749 0.91093753] | [0.17743567 0.10585938 0.82045043 0.19316407] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 7.8 Hz, 4H), 7.37 (t, J = 7.5 Hz, 4H), 7.31 (d, J = 7.2 Hz, 2H), 2.93 (t, J = 7.8 Hz, 2H), 2.59 (t, J = 7.7 Hz, 2H) | null | [('d', ['7.8Hz'], '4H', 7.46, 7.46), ('t', ['7.5Hz'], '4H', 7.37, 7.37), ('d', ['7.2Hz'], '2H', 7.31, 7.31), ('t', ['7.8Hz'], '2H', 2.93, 2.93), ('t', ['7.7Hz'], '2H', 2.59, 2.59)] | 14 | 5 | 14 |
10.1021_acs.orglett.7b02688 | O=C1CCC(c2ccccc2)(c2ccccc2)O1 | 5 | 6 | [0.17971049 0.83281253 0.29951749 0.91093753] | [0.17743567 0.10585938 0.82045043 0.19316407] | 13C NMR | 101 MHz | CDCl3 | 176.3, 143.1, 128.6, 127.9, 125.4, 123.3, 89.8, 35.7, 29.1 | null | [(176.3, None, None), (143.1, None, None), (128.6, None, None), (127.9, None, None), (125.4, None, None), (123.3, None, None), (89.8, None, None), (35.7, None, None), (29.1, None, None)] | 16 | 8 | 9 |
10.1021_acs.orglett.7b02688 | O=C1CCC2(CCCCC2)O1 | 6 | 6 | [0.17971049 0.38515627 0.25932905 0.45312504] | [0.17920498 0.45859377 0.39758735 0.47265629] | 1H NMR | 400 MHz | CDCl3 | 2.42 (m, 2H), 1.66 (m, 12H) | null | [('m', [], '2H', 2.42, 2.42), ('m', [], '12H', 1.66, 1.66)] | 14 | 5 | 14 |
10.1021_acs.orglett.7b02688 | O=C1CCC2(CCCCC2)O1 | 6 | 6 | [0.17971049 0.38515627 0.25932905 0.45312504] | [0.17920498 0.45859377 0.39758735 0.47265629] | 13C NMR | 101 MHz | CDCl3 | 176.8, 86.4, 36.9, 32.9, 28.6, 25.0, 22.6 | null | [(176.8, None, None), (86.4, None, None), (36.9, None, None), (32.9, None, None), (28.6, None, None), (25.0, None, None), (22.6, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.7b02688 | CCCCCCC1CCC(=O)O1 | 6 | 6 | [0.180216 0.53789066 0.31822152 0.61445317] | [0.1784467 0.64375005 0.82247247 0.6945313 ] | 1H NMR | 400 MHz | CDCl3 | 4.17 (s, 1H), 2.08 (m, 3H), 1.17 (m, 14H) | null | [('s', [], '1H', 4.17, 4.17), ('m', [], '3H', 2.08, 2.08), ('m', [], '14H', 1.17, 1.17)] | 18 | 9 | 18 |
10.1021_acs.orglett.7b02688 | CCCCCCC1CCC(=O)O1 | 6 | 6 | [0.180216 0.53789066 0.31822152 0.61445317] | [0.1784467 0.64375005 0.82247247 0.6945313 ] | 13C NMR | 101 MHz | CDCl3 | 177.3, 81.0, 35.5, 31.6, 28.9, 28.8, 27.9, 25.1, 22.4, 13.9 | null | [(177.3, None, None), (81.0, None, None), (35.5, None, None), (31.6, None, None), (28.9, None, None), (28.8, None, None), (27.9, None, None), (25.1, None, None), (22.4, None, None), (13.9, None, None)] | 10 | 10 | 10 |
10.1002_anie.200905399 | CCCCCC(=O)C(CCCC)N1CCCCC1 | 20 | 20 | [0.09554228 0.07338868 0.23784468 0.16210938] | [0.08543199 0.06953125 0.91194861 0.40078127] | 1H NMR | 300 MHz | CDCl3 | 2.95 (dd, J = 8.9, 4.9 Hz, 1H), 2.63-2.29 (m, 6H), 1.71-1.05 (m, 18H), 0.94-0.80 (m, 6H) | null | [('dd', ['8.9Hz', '4.9Hz'], '1H', 2.95, 2.95), ('m', [], '6H', 2.63, 2.29), ('m', [], '18H', 1.71, 1.05), ('m', [], '6H', 0.94, 0.8)] | 31 | 13 | 31 |
10.1002_anie.200905399 | CCCCC=C(c1cccnc1)C(CCCC)N1CCOCC1 | 21 | 21 | [0.09465764 0.57109378 0.23569626 0.6945313 ] | [0.08290442 0.56562505 0.91194861 0.93125006] | 1H NMR | 300 MHz | CDCl3 | 8.56-8.40 (m, 2H), 7.61 (dt, J = 7.8, 1.9, 1H), 7.28-7.19 (m, 1H), 5.60 (t, J = 7.4, 1H), 3.68 (t, J = 4.5, 4H), 2.91-2.71 (m, 1H), 2.68-2.38 (m, 4H), 2.09-1.87 (m, 2H), 1.68-1.06 (m, 10H), 0.99-0.69 (m, 6H) | null | [('m', [], '2H', 8.56, 8.4), ('dt', "['7.8Hz', '1.9Hz']", '1H', 7.61, 7.61), ('m', [], '1H', 7.28, 7.19), ('t', "['7.4Hz']", '1H', 5.6, 5.6), ('t', "['4.5Hz']", '4H', 3.68, 3.68), ('m', [], '1H', 2.91, 2.71), ('m', [], '4H', 2.68, 2.38), ('m', [], '2H', 2.09, 1.87), ('m', [], '10H', 1.68, 1.06), ('m', [], '6H', 0.99, 0... | 32 | 16 | 32 |
10.1002_anie.200905399 | CCCCC=C(c1cccnc1)C(CCCC)N1CCOCC1 | 21 | 21 | [0.09465764 0.57109378 0.23569626 0.6945313 ] | [0.08290442 0.56562505 0.91194861 0.93125006] | 13C NMR | 75 MHz | CDCl3 | 150.5, 147.9, 136.9, 135.7, 134.3, 122.9, 73.1, 67.6, 51.2, 32.3, 28.9, 28.7, 28.1, 23.0, 22.5, 14.2, 14.1 | null | [(150.5, None, None), (147.9, None, None), (136.9, None, None), (135.7, None, None), (134.3, None, None), (122.9, None, None), (73.1, None, None), (67.6, None, None), (51.2, None, None), (32.3, None, None), (28.9, None, None), (28.7, None, None), (28.1, None, None), (23.0, None, None), (22.5, None, None), (14.2, None, ... | 20 | 18 | 17 |
10.1002_anie.200905399 | CCCCC=C(c1ccc(C)cc1)C(CCCC)N1CCOCC1 | 22 | 22 | [0.09516315 0.18691408 0.23569626 0.33027345] | [0.08543199 0.07050782 0.91194861 0.12109376] | 1H NMR | 300 MHz | CDCl3 | 7.11 (s, 4H), 5.50 (t, J = 7.3, 1H), 3.68 (t, J = 4.7, 4H), 2.85 (dd, J = 8.8, 4.2, 1H), 2.66-2.41 (m, 4H), 2.35 (s, 3H), 2.09-1.90 (m, 2H), 1.59-1.15 (m, 10H), 0.96-0.71 (m, 6H) | null | [('s', [], '4H', 7.11, 7.11), ('t', "['7.3Hz']", '1H', 5.5, 5.5), ('t', "['4.7Hz']", '4H', 3.68, 3.68), ('dd', "['8.8Hz', '4.2Hz']", '1H', 2.85, 2.85), ('m', [], '4H', 2.66, 2.41), ('s', [], '3H', 2.35, 2.35), ('m', [], '2H', 2.09, 1.9), ('m', [], '10H', 1.59, 1.15), ('m', [], '6H', 0.96, 0.71)] | 35 | 15 | 35 |
10.1021_acs.orglett.7b02132 | COc1cccc(-c2cnnc(S(C)(=O)=O)n2)c1 | 3 | 3 | [0.57729783 0.50468753 0.71884195 0.55937503] | [0.14862133 0.5695313 0.84825374 0.77812503] | 1H NMR | 400 MHz | CDCl3 | 9.82 (s, 1H), 7.82 (ddd, J = 5.0, 2.5, 1.0 Hz, 2H), 7.54-7.49 (m, 1H), 7.22 (ddd, J = 8.0, 2.5, 1.0 Hz, 1H), 3.93 (s, 3H), 3.55 (s, 3H) | null | [('s', [], '1H', 9.82, 9.82), ('ddd', ['5.0Hz', '2.5Hz', '1.0Hz'], '2H', 7.82, 7.82), ('m', [], '1H', 7.54, 7.49), ('ddd', ['8.0Hz', '2.5Hz', '1.0Hz'], '1H', 7.22, 7.22), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.55, 3.55)] | 11 | 7 | 11 |
10.1021_acs.orglett.7b02132 | COc1cccc(-c2cnnc(S(C)(=O)=O)n2)c1 | 3 | 3 | [0.57729783 0.50468753 0.71884195 0.55937503] | [0.14862133 0.5695313 0.84825374 0.77812503] | 13C NMR | 101 MHz | CDCl3 | 167.0 (C), 160.9 (C), 157.7 (C), 148.2 (CH), 132.9 (C), 131.0 (CH), 120.9 (CH), 120.62 (CH), 113.4 (CH), 55.9 (CH3), 39.9 (CH3) | null | [(167.0, None, None), (160.9, None, None), (157.7, None, None), (148.2, None, None), (132.9, None, None), (131.0, None, None), (120.9, None, None), (120.62, None, None), (113.4, None, None), (55.9, None, None), (39.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.7b02132 | CSc1nnc(C)c(C)n1 | 4 | 4 | [0.61167284 0.52851567 0.6925552 0.56679689] | [0.14862133 0.58437502 0.84724267 0.72812506] | 1H NMR | 300 MHz | CDCl3 | 2.64 (s, 3H), 2.60 (s, 3H), 2.47 (s, 3H) | null | [('s', [], '3H', 2.64, 2.64), ('s', [], '3H', 2.6, 2.6), ('s', [], '3H', 2.47, 2.47)] | 9 | 3 | 9 |
10.1021_acs.orglett.7b02132 | CSc1nnc(C)c(C)n1 | 4 | 4 | [0.61167284 0.52851567 0.6925552 0.56679689] | [0.14862133 0.58437502 0.84724267 0.72812506] | 13C NMR | 75 MHz | CDCl3 | 171.0 (C), 158.6 (C), 153.5 (C), 21.8 (CH3), 19.2 (CH3), 14.0 (CH3) | null | [(171.0, None, None), (158.6, None, None), (153.5, None, None), (21.8, None, None), (19.2, None, None), (14.0, None, None)] | 6 | 6 | 6 |
10.1021_acs.orglett.7b02132 | Cc1nnc(S(C)(=O)=O)nc1C | 5 | 5 | [0.5702206 0.10771485 0.64908091 0.15654298] | [0.14862133 0.16757813 0.8477482 0.33320313] | 1H NMR | 300 MHz | CDCl3 | 3.46 (s, 3H), 2.81 (s, 3H), 2.71 (s, 3H) | null | [('s', [], '3H', 3.46, 3.46), ('s', [], '3H', 2.81, 2.81), ('s', [], '3H', 2.71, 2.71)] | 9 | 3 | 9 |
10.1021_acs.orglett.7b02132 | Cc1nnc(S(C)(=O)=O)nc1C | 5 | 5 | [0.5702206 0.10771485 0.64908091 0.15654298] | [0.14862133 0.16757813 0.8477482 0.33320313] | 13C NMR | 75 MHz | CDCl3 | 165.2 (C), 162.3 (C), 161.2 (C), 39.8 (CH3), 22.2 (CH3), 20.1 (CH3) | null | [(165.2, None, None), (162.3, None, None), (161.2, None, None), (39.8, None, None), (22.2, None, None), (20.1, None, None)] | 6 | 6 | 6 |
10.1021_acs.orglett.7b02132 | CSc1nncc(-c2ccccc2)n1 | 6 | 5 | [0.25831803 0.10751954 0.36953127 0.16142579] | [0.1476103 0.51289067 0.84724267 0.69882819] | 1H NMR | 300 MHz | CDCl3 | 6.99 (dd, 1H, J = 17.4, 10.7 Hz), 6.67 (dd, 1H, J = 17.4, 1.6 Hz), 5.78 (dd, 1H, J = 10.7, 1.6 Hz), 2.65 (s, 3H), 2.52 (s, 3H) | null | [('dd', ['17.4Hz', '10.7Hz'], '1H', 6.99, 6.99), ('dd', ['17.4Hz', '1.6Hz'], '1H', 6.67, 6.67), ('dd', ['10.7Hz', '1.6Hz'], '1H', 5.78, 5.78), ('s', [], '3H', 2.65, 2.65), ('s', [], '3H', 2.52, 2.52)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02132 | CSc1nncc(-c2ccccc2)n1 | 6 | 5 | [0.25831803 0.10751954 0.36953127 0.16142579] | [0.1476103 0.51289067 0.84724267 0.69882819] | 13C NMR | 75 MHz | CDCl3 | 161.2 (C), 158.2 (C), 155.5 (C), 133.4 (CH2), 124.0 (CH), 21.5 (CH3), 19.1 (CH3) | null | [(161.2, None, None), (158.2, None, None), (155.5, None, None), (133.4, None, None), (124.0, None, None), (21.5, None, None), (19.1, None, None)] | 10 | 8 | 7 |
10.1021_acs.orglett.7b02132 | C/C=C/c1nncc(-c2ccccc2)n1 | 6 | 6 | [0.61268386 0.10722656 0.73805152 0.1607422 ] | [0.1476103 0.17187502 0.8477482 0.38046877] | 1H NMR | 400 MHz | CDCl3 | 9.46 (s, 1H), 8.18 (dd, J = 2.0, 7.5 Hz, 2H), 7.62-7.52 (m, 3H), 7.46 (dq, J = 7.0, 15.0 Hz, 1H), 6.83 (dq, J = 2.0, 15.0 Hz, 1H), 2.06 (dd, J = 2.0, 7.0 Hz, 3H) | null | [('s', [], '1H', 9.46, 9.46), ('dd', ['2.0Hz', '7.5Hz'], '2H', 8.18, 8.18), ('m', [], '3H', 7.62, 7.52), ('dq', ['7.0Hz', '15.0Hz'], '1H', 7.46, 7.46), ('dq', ['2.0Hz', '15.0Hz'], '1H', 6.83, 6.83), ('dd', ['2.0Hz', '7.0Hz'], '3H', 2.06, 2.06)] | 11 | 7 | 11 |
10.1021_acs.orglett.7b02132 | C/C=C/c1nncc(-c2ccccc2)n1 | 6 | 6 | [0.61268386 0.10722656 0.73805152 0.1607422 ] | [0.1476103 0.17187502 0.8477482 0.38046877] | 13C NMR | 101 MHz | CDCl3 | 163.6 (C), 155.0 (C), 143.9 (CH), 139.7 (CH), 134.0 (C), 132.5 (CH), 129.5 (CH), 128.4 (CH), 127.7 (CH), 18.8 (CH3) | null | [(163.6, None, None), (155.0, None, None), (143.9, None, None), (139.7, None, None), (134.0, None, None), (132.5, None, None), (129.5, None, None), (128.4, None, None), (127.7, None, None), (18.8, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.7b02132 | C=C(C)c1nncc(-c2ccccc2)n1 | 7 | 7 | [0.61268386 0.19765627 0.72187506 0.25156252] | [0.1476103 0.26269533 0.84825374 0.55781255] | 1H NMR | 300 MHz | CDCl3 | 9.54 (s, 1H), 8.23-8.19 (m, 2H), 7.60-7.53 (m, 3H), 6.71 (s, 1H), 5.71 (s, 1H), 2.40 (s, 3H) | null | [('s', [], '1H', 9.54, 9.54), ('m', [], '2H', 8.23, 8.19), ('m', [], '3H', 7.6, 7.53), ('s', [], '1H', 6.71, 6.71), ('s', [], '1H', 5.71, 5.71), ('s', [], '3H', 2.4, 2.4)] | 11 | 6 | 11 |
10.1021_acs.orglett.7b02132 | C=C(C)c1nncc(-c2ccccc2)n1 | 7 | 7 | [0.61268386 0.19765627 0.72187506 0.25156252] | [0.1476103 0.26269533 0.84825374 0.55781255] | 13C NMR | 75 MHz | CDCl3 | 164.2 (C), 154.7 (C), 144.2 (CH), 140.7 (C), 133.9 (C), 132.5 (CH), 129.5 (CH), 127.6 (CH), 122.5 (CH2), 19.6 (CH3) | null | [(164.2, None, None), (154.7, None, None), (144.2, None, None), (140.7, None, None), (133.9, None, None), (132.5, None, None), (129.5, None, None), (127.6, None, None), (122.5, None, None), (19.6, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.7b02132 | NCC#Cc1ccccc1 | 8 | 8 | [0.15898439 0.33750002 0.27348348 0.38125002] | [0.14862133 0.16630861 0.84825374 0.28906252] | 1H NMR | 250 MHz | CDCl3 | 7.40-7.35 (m, 2H), 7.29-7.22 (m, 3H), 3.61 (s, 2H), 1.46 (bs, 2H) | null | [('m', [], '2H', 7.4, 7.35), ('m', [], '3H', 7.29, 7.22), ('s', [], '2H', 3.61, 3.61), ('brs', [], '2H', 1.46, 1.46)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02132 | Cc1ccc(C#CCN)cc1 | 8 | 8 | [0.15974265 0.51953129 0.28814341 0.56328128] | [0.14836857 0.49687503 0.35107998 0.50937502] | 1H NMR | 250 MHz | CDCl3 | 7.27 (d, J = 7.9 Hz, 2H), 7.07 (d, J = 7.9 Hz, 2H), 3.61 (s, 2H), 2.31 (s, 3H), 1.53 (br, 2H) | null | [('d', ['7.9Hz'], '2H', 7.27, 7.27), ('d', ['7.9Hz'], '2H', 7.07, 7.07), ('s', [], '2H', 3.61, 3.61), ('s', [], '3H', 2.31, 2.31), ('br', [], '2H', 1.53, 1.53)] | 11 | 5 | 11 |
10.1021_acs.orglett.7b02132 | CC(C)(C)OC(=O)NCC#Cc1ccc([N+](=O)[O-])cc1 | 9 | 8 | [0.15089615 0.08701172 0.3022978 0.1444336 ] | [0.2027114 0.87812505 0.54090079 0.89062508] | 1H NMR | 250 MHz | CDCl3 | 8.17 (d, J = 8.5 Hz, 2H), 7.55 (d, J = 8.5 Hz, 2H), 4.80 (bs, 1H), 4.19 (d, J = 4.9 Hz, 2H), 1.47 (s, 9H) | null | [('d', ['8.5Hz'], '2H', 8.17, 8.17), ('d', ['8.5Hz'], '2H', 7.55, 7.55), ('brs', [], '1H', 4.8, 4.8), ('d', ['4.9Hz'], '2H', 4.19, 4.19), ('s', [], '9H', 1.47, 1.47)] | 16 | 5 | 16 |
10.1021_acs.orglett.7b02132 | [N+](=O)([O-])c1ccc(C#CCN)cc1 | 9 | 9 | [0.15266546 0.28515627 0.30179229 0.33476566] | [0.20296417 0.26269533 0.45066639 0.27519532] | 1H NMR | 250 MHz | CDCl3 | 8.16 (d, J = 8.5 Hz, 2H), 7.54 (d, J = 8.5 Hz, 2H), 3.70 (s, 2H), 1.47 (bs, 2H) | null | [('d', ['8.5Hz'], '2H', 8.16, 8.16), ('d', ['8.5Hz'], '2H', 7.54, 7.54), ('s', [], '2H', 3.7, 3.7), ('brs', [], '2H', 1.47, 1.47)] | 8 | 4 | 8 |
10.1021_acs.orglett.7b02132 | C(#N)c1ccc(C#CCNC(=O)OC(C)(C)C)cc1 | 9 | 9 | [0.15165442 0.4839844 0.30684744 0.54179691] | [0.20170039 0.46406251 0.54898899 0.47656254] | 1H NMR | 400 MHz | CDCl3 | 7.59 (d, J = 8.2 Hz, 2H), 7.48 (d, J = 8.2 Hz, 2H), 4.77 (br, 1H), 4.16 (s, 2H), 1.47 (s, 9H) | null | [('d', ['8.2Hz'], '2H', 7.59, 7.59), ('d', ['8.2Hz'], '2H', 7.48, 7.48), ('br', [], '1H', 4.77, 4.77), ('s', [], '2H', 4.16, 4.16), ('s', [], '9H', 1.47, 1.47)] | 16 | 5 | 16 |
10.1021_acs.orglett.7b02132 | C(#N)c1ccc(C#CCNC(=O)OC(C)(C)C)cc1 | 9 | 9 | [0.15165442 0.4839844 0.30684744 0.54179691] | [0.20170039 0.46406251 0.54898899 0.47656254] | 13C NMR | 101 MHz | CDCl3 | 132.2 (CH), 131.9 (CH), 127.6 (C), 118.3 (C), 111.7 (C), 90.1 (C), 81.4 (C), 79.9 (C), 31.1 (CH2), 29.6 (C), 28.3 (CH3) | null | [(132.2, None, None), (131.9, None, None), (127.6, None, None), (118.3, None, None), (111.7, None, None), (90.1, None, None), (81.4, None, None), (79.9, None, None), (31.1, None, None), (29.6, None, None), (28.3, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.7b02132 | c1(C#N)ccc(C#CCN)cc1 | 9 | 9 | [0.15241269 0.64062504 0.29547336 0.68593752] | [0.20346968 0.61875002 0.46482081 0.63125005] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 8.5 Hz, 2H), 7.48 (d, J = 8.5 Hz, 2H), 3.67 (s, 2H), 1.46 (bs, 2H) | null | [('d', ['8.5Hz'], '2H', 7.56, 7.56), ('d', ['8.5Hz'], '2H', 7.48, 7.48), ('s', [], '2H', 3.67, 3.67), ('brs', [], '2H', 1.46, 1.46)] | 8 | 4 | 8 |
10.1021_acs.orglett.7b02132 | c1(C#N)ccc(C#CCN)cc1 | 9 | 9 | [0.15241269 0.64062504 0.29547336 0.68593752] | [0.20346968 0.61875002 0.46482081 0.63125005] | 13C NMR | 101 MHz | CDCl3 | 132.0 (CH), 131.9 (CH), 128.2 (C), 118.4 (C), 111.2 (C), 94.9 (C), 81.4 (C), 31.9 (CH2) | null | [(132.0, None, None), (131.9, None, None), (128.2, None, None), (118.4, None, None), (111.2, None, None), (94.9, None, None), (81.4, None, None), (31.9, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.7b02132 | Cc1cccc(C#CCN)c1 | 9 | 10 | [0.15266546 0.83750006 0.28157171 0.88125002] | [0.14862133 0.08393555 0.84724267 0.14257813] | 1H NMR | 250 MHz | CDCl3 | 7.38 (d, J = 7.3 Hz, 1H), 7.21-7.07 (m, 3H), 3.68 (s, 2H), 2.42 (s, 3H), 1.42 (bs, 2H) | null | [('d', ['7.3Hz'], '1H', 7.38, 7.38), ('m', [], '3H', 7.21, 7.07), ('s', [], '2H', 3.68, 3.68), ('s', [], '3H', 2.42, 2.42), ('brs', [], '2H', 1.42, 1.42)] | 11 | 7 | 11 |
10.1021_acs.orglett.7b02132 | C#CCNCCc1nncc(-c2ccccc2)n1 | 11 | 11 | [0.15140167 0.39296877 0.32605701 0.44765627] | [0.33717832 0.39433597 0.84673713 0.45078127] | 1H NMR | 400 MHz | CDCl3 | 9.55 (s, 1H), 8.16 (dd, J = 7.7, 1.4 Hz, 2H), 7.55-7.47 (m, 3H), 3.40 (s, 2H), 3.37-3.230 (m, 4H), 2.20 (s, 1H), 1.73 (bs, 1H) | null | [('s', [], '1H', 9.55, 9.55), ('dd', ['7.7Hz', '1.4Hz'], '2H', 8.16, 8.16), ('m', [], '3H', 7.55, 7.47), ('s', [], '2H', 3.4, 3.4), ('m', [], '4H', 3.37, 3.23), ('s', [], '1H', 2.2, 2.2), ('brs', [], '1H', 1.73, 1.73)] | 14 | 9 | 14 |
10.1021_acs.orglett.7b02132 | C#CCNCCc1nncc(-c2ccccc2)n1 | 11 | 11 | [0.15140167 0.39296877 0.32605701 0.44765627] | [0.33717832 0.39433597 0.84673713 0.45078127] | 13C NMR | 101 MHz | CDCl3 | 168.4 (C), 155.21 (C), 144.3 (CH), 133.5 (C), 132.46 (CH), 129.4 (CH), 127.6 (CH), 82.0 (C), 71.5 (CH), 46.4 (CH2), 38.1 (CH2), 37.3 (CH2) | null | [(168.4, None, None), (155.21, None, None), (144.3, None, None), (133.5, None, None), (132.46, None, None), (129.4, None, None), (127.6, None, None), (82.0, None, None), (71.5, None, None), (46.4, None, None), (38.1, None, None), (37.3, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.7b02132 | COc1cccc(-c2ccc3c(n2)CCNC3)c1 | 12 | 12 | [0.15215993 0.6117188 0.30583642 0.66171881] | [0.32201288 0.6164063 0.84572616 0.6710938 ] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.46 (m, 3H), 7.39-7.32 (m, 2H), 6.97-6.91 (m, 1H), 4.08 (s, 2H), 3.88 (s, 3H), 3.29 (t, J = 6.0 Hz, 2H), 3.06 (t, J = 6.0 Hz, 3H) | null | [('m', [], '3H', 7.55, 7.46), ('m', [], '2H', 7.39, 7.32), ('m', [], '1H', 6.97, 6.91), ('s', [], '2H', 4.08, 4.08), ('s', [], '3H', 3.88, 3.88), ('t', ['6.0Hz'], '2H', 3.29, 3.29), ('t', ['6.0Hz'], '3H', 3.06, 3.06)] | 16 | 11 | 16 |
10.1021_acs.orglett.7b02132 | COc1cccc(-c2ccc3c(n2)CCNC3)c1 | 12 | 12 | [0.15215993 0.6117188 0.30583642 0.66171881] | [0.32201288 0.6164063 0.84572616 0.6710938 ] | 13C NMR | 101 MHz | CDCl3 | 160.0 (C), 155.3 (C), 154.7 (C), 141.1 (C), 134.7 (CH), 129.7 (CH), 129.1 (C), 119.3 (CH), 118.4 (CH), 114.5 (CH), 112.2 (CH), 55.4 (CH3), 47.2 (CH2), 43.9 (CH2), 32.6 (CH2) | null | [(160.0, None, None), (155.3, None, None), (154.7, None, None), (141.1, None, None), (134.7, None, None), (129.7, None, None), (129.1, None, None), (119.3, None, None), (118.4, None, None), (114.5, None, None), (112.2, None, None), (55.4, None, None), (47.2, None, None), (43.9, None, None), (32.6, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.7b02132 | Cc1cccc(C)c1-c1ccc2c(n1)CCNC2 | 13 | 13 | [0.15165442 0.0841797 0.275 0.13515626] | [0.25452667 0.08618165 0.84825374 0.16328126] | 1H NMR | 400 MHz | CDCl3 | 7.38 (d, J = 7.8 Hz, 1H), 7.15 (t, J = 7.5 Hz, 1H), 7.07 (d, J = 7.5 Hz, 2H), 6.99 (d, J = 7.8 Hz, 1H), 4.07 (s, 2H), 3.28 (t, J = 6.0 Hz, 2H), 3.01 (t, J = 6.0 Hz, 2H), 2.04 (s, 6H) | null | [('d', ['7.8Hz'], '1H', 7.38, 7.38), ('t', ['7.5Hz'], '1H', 7.15, 7.15), ('d', ['7.5Hz'], '2H', 7.07, 7.07), ('d', ['7.8Hz'], '1H', 6.99, 6.99), ('s', [], '2H', 4.07, 4.07), ('t', ['6.0Hz'], '2H', 3.28, 3.28), ('t', ['6.0Hz'], '2H', 3.01, 3.01), ('s', [], '6H', 2.04, 2.04)] | 18 | 9 | 17 |
10.1021_acs.orglett.7b02132 | Cc1cccc(C)c1-c1ccc2c(n1)CCNC2 | 13 | 13 | [0.15165442 0.0841797 0.275 0.13515626] | [0.25452667 0.08618165 0.84825374 0.16328126] | 13C NMR | 101 MHz | CDCl3 | 157.6 (C), 155.0 (C), 140.5 (C), 135.9 (C), 134.3 (CH), 129.1 (C), 127.7 (CH), 127.5 (CH), 121.7 (CH), 47.7 (CH2), 44.1 (CH2), 32.7 (CH2), 20.3 (CH3) | null | [(157.6, None, None), (155.0, None, None), (140.5, None, None), (135.9, None, None), (134.3, None, None), (129.1, None, None), (127.7, None, None), (127.5, None, None), (121.7, None, None), (47.7, None, None), (44.1, None, None), (32.7, None, None), (20.3, None, None)] | 16 | 13 | 13 |
10.1021_acs.orglett.7b02132 | COc1cccc(OC)c1-c1ccc2c(n1)CCNC2 | 13 | 13 | [0.1511489 0.34765629 0.27575828 0.40156251] | [0.19411765 0.35000002 0.84724267 0.42656253] | 1H NMR | 400 MHz | CDCl3 | 7.36 (t, J = 8.4 Hz, 1H), 7.24 (d, J =7.8 Hz, 1H), 7.05 (d, J = 7.8 Hz, 1H), 6.61 (d, J = 8.4 Hz, 2H), 4.02 (s, 2H), 3.68 (s, 6H), 3.22 (t, J = 6.0 Hz, 2H), 2.98 (t, J = 6.0 Hz, 2H), 1.78 (bs, 1H) | null | [('t', ['8.4Hz'], '1H', 7.36, 7.36), ('d', ['7.8Hz'], '1H', 7.24, 7.24), ('d', ['7.8Hz'], '1H', 7.05, 7.05), ('d', ['8.4Hz'], '2H', 6.61, 6.61), ('s', [], '2H', 4.02, 4.02), ('s', [], '6H', 3.68, 3.68), ('t', ['6.0Hz'], '2H', 3.22, 3.22), ('t', ['6.0Hz'], '2H', 2.98, 2.98), ('brs', [], '1H', 1.78, 1.78)] | 18 | 9 | 18 |
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