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_d1sc02075g | CC1(Cc2ccc(Cl)cc2)NC(=O)c2ccccc21 | 7 | 7 | [0.12385112 0.69140633 0.31089157 0.76796877] | [0.32883733 0.68515631 0.8826287 0.77109381] | 1H NMR | 600 MHz | CDCl3 | 8.18 (s, 1H), 7.71 (d, J = 7.5 Hz, 1H), 7.58-7.56 (t, J = 7.8 Hz, 1H), 7.43-7.40 (m, 2H), 7.04 (d, J = 8.4 Hz, 2H), 6.88 (d, J = 8.4 Hz, 2H), 3.12 (d, J = 13.8 Hz, 1H), 3.04 (d, J = 13.8 Hz, 1H), 1.58 (s, 3H) | null | [('s', [], '1H', 8.18, 8.18), ('d', ['7.5Hz'], '1H', 7.71, 7.71), ('t', ['7.8Hz'], '1H', 7.58, 7.56), ('m', [], '2H', 7.43, 7.4), ('d', ['8.4Hz'], '2H', 7.04, 7.04), ('d', ['8.4Hz'], '2H', 6.88, 6.88), ('d', ['13.8Hz'], '1H', 3.12, 3.12), ('d', ['13.8Hz'], '1H', 3.04, 3.04), ('s', [], '3H', 1.58, 1.58)] | 14 | 9 | 14 |
10.1039_d1sc02075g | CC1(Cc2ccc(Cl)cc2)NC(=O)c2ccccc21 | 7 | 7 | [0.12385112 0.69140633 0.31089157 0.76796877] | [0.32883733 0.68515631 0.8826287 0.77109381] | 13C NMR | 150 MHz | CDCl3 | 170.2, 151.0, 134.2, 132.7, 131.8, 131.6, 128.2, 128.1, 123.8, 121.5, 62.3, 45.8, 25.9 | null | [(170.2, None, None), (151.0, None, None), (134.2, None, None), (132.7, None, None), (131.8, None, None), (131.6, None, None), (128.2, None, None), (128.1, None, None), (123.8, None, None), (121.5, None, None), (62.3, None, None), (45.8, None, None), (25.9, None, None)] | 16 | 14 | 13 |
10.1039_d1sc02075g | CC1(Cc2ccc(Br)cc2)NC(=O)c2ccccc21 | 8 | 8 | [0.11829045 0.16992189 0.30179229 0.24687501] | [0.31771601 0.16289064 0.88363977 0.2652344 ] | 1H NMR | 600 MHz | CDCl3 | 7.82 (s, 1H), 7.72 (d, J = 7.2 Hz, 1H), 7.59-7.57 (m, 1H), 7.44-7.40 (m, 2H), 7.23 (d, J = 8.2 Hz, 2H), 6.84 (d, J = 8.2 Hz, 2H), 3.10 (d, J = 13.2 Hz, 1H), 3.01 (d, J = 13.2 Hz, 1H), 1.57 (s, 3H) | null | [('s', [], '1H', 7.82, 7.82), ('d', ['7.2Hz'], '1H', 7.72, 7.72), ('m', [], '1H', 7.59, 7.57), ('m', [], '2H', 7.44, 7.4), ('d', ['8.2Hz'], '2H', 7.23, 7.23), ('d', ['8.2Hz'], '2H', 6.84, 6.84), ('d', ['13.2Hz'], '1H', 3.1, 3.1), ('d', ['13.2Hz'], '1H', 3.01, 3.01), ('s', [], '3H', 1.57, 1.57)] | 14 | 9 | 14 |
10.1039_d1sc02075g | CC1(Cc2ccc(Br)cc2)NC(=O)c2ccccc21 | 8 | 8 | [0.11829045 0.16992189 0.30179229 0.24687501] | [0.31771601 0.16289064 0.88363977 0.2652344 ] | 13C NMR | 150 MHz | CDCl3 | 170.0, 151.1, 134.7, 131.94, 131.90, 131.4, 131.1, 128.3, 123.9, 121.5, 120.9, 62.1, 45.9, 25.9 | null | [(170.0, None, None), (151.1, None, None), (134.7, None, None), (131.94, None, None), (131.9, None, None), (131.4, None, None), (131.1, None, None), (128.3, None, None), (123.9, None, None), (121.5, None, None), (120.9, None, None), (62.1, None, None), (45.9, None, None), (25.9, None, None)] | 16 | 14 | 14 |
10.1039_d1sc02075g | CC(=O)c1ccc(CC2(C)NC(=O)c3ccccc32)cc1 | 8 | 8 | [0.11829045 0.44453126 0.30558365 0.5148438 ] | [0.32150737 0.44179689 0.8826287 0.52695315] | 1H NMR | 400 MHz | CDCl3 | 8.73 (s, 1H), 7.64 (d, J = 7.6 Hz, 1H), 7.59 (d, J = 8.0 Hz, 2H), 7.56-7.52 (m, 1H), 7.43 (d, J = 7.6 Hz, 1H), 7.39-7.35 (m, 1H), 6.98 (d, J = 8.0 Hz, 2H), 3.21 (d, J = 13.6 Hz, 1H), 3.13 (d, J = 13.2 Hz, 1H), 2.40 (s, 3H), 1.58 (s, 3H) | null | [('s', [], '1H', 8.73, 8.73), ('d', ['7.6Hz'], '1H', 7.64, 7.64), ('d', ['8.0Hz'], '2H', 7.59, 7.59), ('m', [], '1H', 7.56, 7.52), ('d', ['7.6Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 7.39, 7.35), ('d', ['8.0Hz'], '2H', 6.98, 6.98), ('d', ['13.6Hz'], '1H', 3.21, 3.21), ('d', ['13.2Hz'], '1H', 3.13, 3.13), ('s', [], '3H'... | 17 | 10 | 17 |
10.1039_d1sc02075g | CC(=O)c1ccc(CC2(C)NC(=O)c3ccccc32)cc1 | 8 | 8 | [0.11829045 0.44453126 0.30558365 0.5148438 ] | [0.32150737 0.44179689 0.8826287 0.52695315] | 13C NMR | 100 MHz | CDCl3 | 197.9, 170.3, 150.8, 141.4, 135.4, 131.9, 131.6, 130.5, 128.2, 127.8, 123.6, 121.6, 62.4, 46.1, 26.5, 26.2 | null | [(197.9, None, None), (170.3, None, None), (150.8, None, None), (141.4, None, None), (135.4, None, None), (131.9, None, None), (131.6, None, None), (130.5, None, None), (128.2, None, None), (127.8, None, None), (123.6, None, None), (121.6, None, None), (62.4, None, None), (46.1, None, None), (26.5, None, None), (26.2, ... | 18 | 16 | 16 |
10.1039_d1sc02075g | CC1(Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc21 | 8 | 8 | [0.11829045 0.74453127 0.28056069 0.82109378] | [0.29724266 0.73750005 0.88465084 0.83906255] | 1H NMR | 600 MHz | CDCl3 | 8.71 (s, 1H), 7.87 (d, J = 7.8 Hz, 1H), 7.76 (s, 1H), 7.57-7.52 (m, 2H), 7.42 (d, J = 7.2 Hz, 1H), 7.35-7.33 (m, 1H), 7.20 (d, J = 7.2 Hz, 1H), 7.16-7.13 (m, 1H), 3.23 (d, J = 13.8 Hz, 1H), 3.14 (d, J = 13.8 Hz, 1H), 1.58 (s, 3H) | null | [('s', [], '1H', 8.71, 8.71), ('d', ['7.8Hz'], '1H', 7.87, 7.87), ('s', [], '1H', 7.76, 7.76), ('m', [], '2H', 7.57, 7.52), ('d', ['7.2Hz'], '1H', 7.42, 7.42), ('m', [], '1H', 7.35, 7.33), ('d', ['7.2Hz'], '1H', 7.2, 7.2), ('m', [], '1H', 7.16, 7.13), ('d', ['13.8Hz'], '1H', 3.23, 3.23), ('d', ['13.8Hz'], '1H', 3.14, 3... | 14 | 11 | 14 |
10.1039_d1sc02075g | CC1(Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc21 | 8 | 8 | [0.11829045 0.74453127 0.28056069 0.82109378] | [0.29724266 0.73750005 0.88465084 0.83906255] | 13C NMR | 150 MHz | CDCl3 | 170.5, 150.4, 147.7, 137.6, 136.4, 132.1, 131.5, 128.6, 128.5, 125.2, 123.8, 121.8, 121.4, 62.4, 45.8, 26.0 | null | [(170.5, None, None), (150.4, None, None), (147.7, None, None), (137.6, None, None), (136.4, None, None), (132.1, None, None), (131.5, None, None), (128.6, None, None), (128.5, None, None), (125.2, None, None), (123.8, None, None), (121.8, None, None), (121.4, None, None), (62.4, None, None), (45.8, None, None), (26.0,... | 16 | 16 | 16 |
10.1039_d1sc02075g | c1(/C=C/CC2(C)NC(=O)c3ccccc32)ccccc1 | 9 | 9 | [0.11829045 0.51953129 0.27727484 0.59531252] | [0.29420957 0.51132815 0.8826287 0.61367193] | 1H NMR | 600 MHz | CDCl3 | 7.75 (d, J = 7.2 Hz, 1H), 7.65-7.61 (m, 1H), 7.50-7.48 (m, 1H), 7.39-7.36 (m, 1H), 7.33 (d, J = 7.8 Hz, 1H), 7.18-7.16 (m, 4H), 7.12-7.10 (m, 1H), 6.31 (d, J = 15.7 Hz, 1H), 5.98 (dt, J = 15.4, 7.4 Hz, 1H), 2.65 (dd, J = 13.8, 7.8 Hz, 1H), 2.53 (dd, J = 13.8, 7.2 Hz, 1H), 1.49 (s, 3H) | null | [('d', ['7.2Hz'], '1H', 7.75, 7.75), ('m', [], '1H', 7.65, 7.61), ('m', [], '1H', 7.5, 7.48), ('m', [], '1H', 7.39, 7.36), ('d', ['7.8Hz'], '1H', 7.33, 7.33), ('m', [], '4H', 7.18, 7.16), ('m', [], '1H', 7.12, 7.1), ('d', ['15.7Hz'], '1H', 6.31, 6.31), ('dt', ['15.4Hz', '7.4Hz'], '1H', 5.98, 5.98), ('dd', ['13.8Hz', '7... | 17 | 12 | 17 |
10.1039_d1sc02075g | c1(/C=C/CC2(C)NC(=O)c3ccccc32)ccccc1 | 9 | 9 | [0.11829045 0.51953129 0.27727484 0.59531252] | [0.29420957 0.51132815 0.8826287 0.61367193] | 13C NMR | 150 MHz | CDCl3 | 170.3, 151.8, 137.0, 134.6, 132.0, 131.4, 128.5, 128.1, 127.4, 126.3, 123.9, 123.9, 121.4, 62.0, 44.1, 25.6 | null | [(170.3, None, None), (151.8, None, None), (137.0, None, None), (134.6, None, None), (132.0, None, None), (131.4, None, None), (128.5, None, None), (128.1, None, None), (127.4, None, None), (126.3, None, None), (123.9, None, None), (123.9, None, None), (121.4, None, None), (62.0, None, None), (44.1, None, None), (25.6,... | 18 | 16 | 16 |
10.1039_d1sc02075g | CC(C)=CCC1(C)NC(=O)c2ccccc21 | 9 | 9 | [0.11803769 0.79023442 0.2792969 0.88437506] | [0.29648438 0.79062506 0.8826287 0.89218756] | 1H NMR | 600 MHz | CDCl3 | 7.80 (d, J = 7.8 Hz, 1H), 7.54-7.51 (m, 1H), 7.43-7.41(m, 1H), 7.37 (d, J = 7.2 Hz, 1H), 7.28 (brs, 1H), 5.03-5.01 (m, 1H), 2.52 (dd, J = 14.4, 7.8 Hz, 1H), 2.41 (dd, J = 14.4, 7.8 Hz, 1H), 1.64 (s, 3H), 1.53 (s, 3H), 1.52 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.8, 7.8), ('m', [], '1H', 7.54, 7.51), ('m', [], '1H', 7.43, 7.41), ('d', ['7.2Hz'], '1H', 7.37, 7.37), ('brs', [], '1H', 7.28, 7.28), ('m', [], '1H', 5.03, 5.01), ('dd', ['14.4Hz', '7.8Hz'], '1H', 2.52, 2.52), ('dd', ['14.4Hz', '7.8Hz'], '1H', 2.41, 2.41), ('s', [], '3H', 1.64, 1.64), ('s', []... | 17 | 9 | 17 |
10.1039_d1sc02075g | CC(C)=CCC1(C)NC(=O)c2ccccc21 | 9 | 9 | [0.11803769 0.79023442 0.2792969 0.88437506] | [0.29648438 0.79062506 0.8826287 0.89218756] | 13C NMR | 150 MHz | CDCl3 | 169.8, 152.1, 136.0, 131.7, 131.2, 127.9, 123.7, 121.1, 118.0, 62.0, 38.8, 25.9, 25.4, 17.9 | null | [(169.8, None, None), (152.1, None, None), (136.0, None, None), (131.7, None, None), (131.2, None, None), (127.9, None, None), (123.7, None, None), (121.1, None, None), (118.0, None, None), (62.0, None, None), (38.8, None, None), (25.9, None, None), (25.4, None, None), (17.9, None, None)] | 14 | 13 | 14 |
10.1039_d1sc02075g | CC1(CC2=CCCCC2)NC(=O)c2ccccc21 | 10 | 10 | [0.11829045 0.29296877 0.26893384 0.36875002] | [0.28612134 0.28476565 0.88465084 0.38554691] | 13C NMR | 150 MHz | CDCl3 | 170.1, 152.2, 132.7, 131.6, 131.5, 127.8, 127.3, 123.6, 121.5, 62.2, 48.5, 30.5, 26.4, 25.3, 22.9, 21.9 | null | [(170.1, None, None), (152.2, None, None), (132.7, None, None), (131.6, None, None), (131.5, None, None), (127.8, None, None), (127.3, None, None), (123.6, None, None), (121.5, None, None), (62.2, None, None), (48.5, None, None), (30.5, None, None), (26.4, None, None), (25.3, None, None), (22.9, None, None), (21.9, Non... | 16 | 16 | 16 |
10.1039_d1sc02075g | CC1(Cc2ccc3occc3c2)NC(=O)c2ccccc21 | 11 | 11 | [0.11829045 0.39609377 0.29370406 0.47265629] | [0.31038606 0.38984376 0.8826287 0.4914063 ] | 1H NMR | 600 MHz | CDCl3 | 7.66 (d, J = 7.8 Hz, 1H), 7.51-7.49 (m, 1H), 7.45 (d, J = 1.2 Hz, 1H), 7.36-7.34 (m, 3H), 7.21-7.19 (m, 2H), 6.86 (d, J = 8.4 Hz, 1H), 6.47 (d, J = 1.2 Hz, 1H), 3.13 (d, J = 13.2 Hz, 1H), 2.99 (d, J = 13.8 Hz, 1H), 1.46 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.66, 7.66), ('m', [], '1H', 7.51, 7.49), ('d', ['1.2Hz'], '1H', 7.45, 7.45), ('m', [], '3H', 7.36, 7.34), ('m', [], '2H', 7.21, 7.19), ('d', ['8.4Hz'], '1H', 6.86, 6.86), ('d', ['1.2Hz'], '1H', 6.47, 6.47), ('d', ['13.2Hz'], '1H', 3.13, 3.13), ('d', ['13.8Hz'], '1H', 2.99, 2.99), ('s', [], '3H'... | 15 | 12 | 15 |
10.1039_d1sc02075g | CC1(Cc2ccc3occc3c2)NC(=O)c2ccccc21 | 11 | 11 | [0.11829045 0.39609377 0.29370406 0.47265629] | [0.31038606 0.38984376 0.8826287 0.4914063 ] | 13C NMR | 150 MHz | CDCl3 | 169.8, 154.1, 151.8, 145.2, 131.9, 131.4, 130.3, 128.1, 127.4, 126.6, 123.9, 122.8, 121.5, 110.9, 106.5, 62.3, 46.5, 25.5 | null | [(169.8, None, None), (154.1, None, None), (151.8, None, None), (145.2, None, None), (131.9, None, None), (131.4, None, None), (130.3, None, None), (128.1, None, None), (127.4, None, None), (126.6, None, None), (123.9, None, None), (122.8, None, None), (121.5, None, None), (110.9, None, None), (106.5, None, None), (62.... | 18 | 18 | 18 |
10.1039_d1sc02075g | CC1(Cc2ccc(C=O)o2)NC(=O)c2ccccc21 | 11 | 11 | [0.1185432 0.69375002 0.31443016 0.76875005] | [0.3313649 0.68515631 0.88161773 0.7882813 ] | 1H NMR | 600 MHz | CDCl3 | 9.35 (s, 1H), 8.15 (s, 1H), 7.68 (d, J = 7.2 Hz, 1H), 7.52-7.49 (m, 1H), 7.38-7.33 (m, 2H), 6.99 (d, J = 3.6 Hz, 1H), 6.04 (s, 1H), 3.29 (d, J = 15.0 Hz, 1H), 3.15 (d, J = 15.0 Hz, 1H), 1.56 (s, 3H) | null | [('s', [], '1H', 9.35, 9.35), ('s', [], '1H', 8.15, 8.15), ('d', ['7.2Hz'], '1H', 7.68, 7.68), ('m', [], '1H', 7.52, 7.49), ('m', [], '2H', 7.38, 7.33), ('d', ['3.6Hz'], '1H', 6.99, 6.99), ('s', [], '1H', 6.04, 6.04), ('d', ['15.0Hz'], '1H', 3.29, 3.29), ('d', ['15.0Hz'], '1H', 3.15, 3.15), ('s', [], '3H', 1.56, 1.56)] | 13 | 10 | 13 |
10.1039_d1sc02075g | CC1(Cc2ccc(C=O)o2)NC(=O)c2ccccc21 | 11 | 11 | [0.1185432 0.69375002 0.31443016 0.76875005] | [0.3313649 0.68515631 0.88161773 0.7882813 ] | 13C NMR | 150 MHz | CDCl3 | 177.2, 169.9, 157.8, 152.2, 150.6, 132.2, 131.3, 128.5, 123.8, 121.3, 111.5, 61.3, 39.3, 25.8 | null | [(177.2, None, None), (169.9, None, None), (157.8, None, None), (152.2, None, None), (150.6, None, None), (132.2, None, None), (131.3, None, None), (128.5, None, None), (123.8, None, None), (121.3, None, None), (111.5, None, None), (61.3, None, None), (39.3, None, None), (25.8, None, None)] | 15 | 15 | 14 |
10.1039_d1sc02075g | C(c1ccc(CC2(C)NC(=O)c3ccccc32)s1)#N | 12 | 12 | [0.1185432 0.18710938 0.30078127 0.26367189] | [0.31822152 0.17968752 0.8826287 0.28281252] | 1H NMR | 600 MHz | CDCl3 | 8.38 (s, 1H), 7.72 (d, J = 7.8 Hz, 1H), 7.62-7.60 (m, 1H), 7.48-7.43 (m, 2H), 7.25 (d, J = 3.6 Hz, 1H), 6.62 (d, J = 3.8 Hz, 1H), 3.48 (d, J = 15.0 Hz, 1H), 3.38 (d, J = 15.0 Hz, 1H), 1.68 (s, 3H) | null | [('s', [], '1H', 8.38, 8.38), ('d', ['7.8Hz'], '1H', 7.72, 7.72), ('m', [], '1H', 7.62, 7.6), ('m', [], '2H', 7.48, 7.43), ('d', ['3.6Hz'], '1H', 7.25, 7.25), ('d', ['3.8Hz'], '1H', 6.62, 6.62), ('d', ['15.0Hz'], '1H', 3.48, 3.48), ('d', ['15.0Hz'], '1H', 3.38, 3.38), ('s', [], '3H', 1.68, 1.68)] | 12 | 9 | 12 |
10.1039_d1sc02075g | C(c1ccc(CC2(C)NC(=O)c3ccccc32)s1)#N | 12 | 12 | [0.1185432 0.18710938 0.30078127 0.26367189] | [0.31822152 0.17968752 0.8826287 0.28281252] | 13C NMR | 150 MHz | CDCl3 | 170.4, 149.8, 145.5, 136.8, 132.3, 131.7, 128.8, 128.0, 124.0, 121.1, 114.1, 108.5, 61.8, 40.6, 26.3 | null | [(170.4, None, None), (149.8, None, None), (145.5, None, None), (136.8, None, None), (132.3, None, None), (131.7, None, None), (128.8, None, None), (128.0, None, None), (124.0, None, None), (121.1, None, None), (114.1, None, None), (108.5, None, None), (61.8, None, None), (40.6, None, None), (26.3, None, None)] | 15 | 15 | 15 |
10.1039_d1sc02075g | COc1ncccc1CC1(C)NC(=O)c2ccccc21 | 12 | 12 | [0.1185432 0.77929695 0.26716454 0.87343752] | [0.2851103 0.7726563 0.8826287 0.89296877] | 1H NMR | 600 MHz | CDCl3 | 8.29 (s, 1H), 7.80 (d, J = 3.6 Hz, 1H), 7.57 (d, J = 7.2 Hz, 1H), 7.43-7.41 (m, 1H), 7.35 (d, J = 7.2 Hz, 1H), 7.27-7.25 (m, 1H), 7.00 (d, J = 7.2 Hz, 1H), 6.47-6.45 (m, 1H), 3.67 (s, 3H), 3.14 (d, J = 13.8 Hz, 1H), 3.01 (d, J = 13.8 Hz, 1H), 1.51 (s, 3H) | null | [('s', [], '1H', 8.29, 8.29), ('d', ['3.6Hz'], '1H', 7.8, 7.8), ('d', ['7.2Hz'], '1H', 7.57, 7.57), ('m', [], '1H', 7.43, 7.41), ('d', ['7.2Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.27, 7.25), ('d', ['7.2Hz'], '1H', 7.0, 7.0), ('m', [], '1H', 6.47, 6.45), ('s', [], '3H', 3.67, 3.67), ('d', ['13.8Hz'], '1H', 3.14, 3.14... | 16 | 11 | 16 |
10.1039_d1sc02075g | COc1ncccc1CC1(C)NC(=O)c2ccccc21 | 12 | 12 | [0.1185432 0.77929695 0.26716454 0.87343752] | [0.2851103 0.7726563 0.8826287 0.89296877] | 13C NMR | 150 MHz | CDCl3 | 170.1, 162.2, 150.9, 145.4, 139.8, 131.6, 131.3, 128.0, 123.3, 121.9, 118.5, 116.3, 62.7, 53.0, 39.0, 26.2 | null | [(170.1, None, None), (162.2, None, None), (150.9, None, None), (145.4, None, None), (139.8, None, None), (131.6, None, None), (131.3, None, None), (128.0, None, None), (123.3, None, None), (121.9, None, None), (118.5, None, None), (116.3, None, None), (62.7, None, None), (53.0, None, None), (39.0, None, None), (26.2, ... | 16 | 16 | 16 |
10.1039_d1sc02075g | COc1ccc(CC2(C)NC(=O)c3ccccc32)cn1 | 13 | 13 | [0.11829045 0.27539064 0.31847429 0.3511719 ] | [0.33439801 0.26796877 0.8826287 0.36953127] | 1H NMR | 600 MHz | CDCl3 | 7.79-7.64 (m, 3H), 7.53-7.50 (m, 1H), 7.36-7.35 (m, 2H), 7.11 (d, J = 8.4 Hz, 1H), 6.45 (d, J = 8.4 Hz, 1H), 3.75 (s, 3H), 3.01 (d, J = 13.8 Hz, 1H), 2.94 (d, J = 13.8 Hz, 1H), 1.54 (s, 3H) | null | [('m', [], '3H', 7.79, 7.64), ('m', [], '1H', 7.53, 7.5), ('m', [], '2H', 7.36, 7.35), ('d', ['8.4Hz'], '1H', 7.11, 7.11), ('d', ['8.4Hz'], '1H', 6.45, 6.45), ('s', [], '3H', 3.75, 3.75), ('d', ['13.8Hz'], '1H', 3.01, 3.01), ('d', ['13.8Hz'], '1H', 2.94, 2.94), ('s', [], '3H', 1.54, 1.54)] | 16 | 11 | 16 |
10.1039_d1sc02075g | COc1ccc(CC2(C)NC(=O)c3ccccc32)cn1 | 13 | 13 | [0.11829045 0.27539064 0.31847429 0.3511719 ] | [0.33439801 0.26796877 0.8826287 0.36953127] | 13C NMR | 150 MHz | CDCl3 | 170.5, 163.0, 150.7, 147.8, 140.4, 131.9, 131.8, 128.2, 123.8, 123.7, 121.4, 109.8, 62.5, 53.2, 42.6, 26.0 | null | [(170.5, None, None), (163.0, None, None), (150.7, None, None), (147.8, None, None), (140.4, None, None), (131.9, None, None), (131.8, None, None), (128.2, None, None), (123.8, None, None), (123.7, None, None), (121.4, None, None), (109.8, None, None), (62.5, None, None), (53.2, None, None), (42.6, None, None), (26.0, ... | 16 | 16 | 16 |
10.1039_d1sc02075g | c1(/C=C/CC2(C)NC(=O)c3ccc(Cl)cc32)ccccc1 | 13 | 13 | [0.11829045 0.57031254 0.30760572 0.64687502] | [0.3255515 0.56328128 0.8826287 0.66640627] | 1H NMR | 600 MHz | CDCl3 | 7.96 (s, 1H), 7.73 (d, J = 7.8 Hz, 1H), 7.43 (dd, J = 8.4, 1.2 Hz, 1H), 7.40 (s, 1H), 7.25-7.24 (m, 4H), 7.21-7.18 (m, 1H), 6.39 (d, J = 16.2 Hz, 1H), 6.04-5.94 (m, 1H), 2.72 (dd, J = 13.8, 7.8 Hz, 1H), 2.58 (dd, J = 13.8, 7.2 Hz, 1H), 1.56 (s, 3H) | null | [('s', [], '1H', 7.96, 7.96), ('d', ['7.8Hz'], '1H', 7.73, 7.73), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.43, 7.43), ('s', [], '1H', 7.4, 7.4), ('m', [], '4H', 7.25, 7.24), ('m', [], '1H', 7.21, 7.18), ('d', ['16.2Hz'], '1H', 6.39, 6.39), ('m', [], '1H', 6.04, 5.94), ('dd', ['13.8Hz', '7.8Hz'], '1H', 2.72, 2.72), ('dd', ['1... | 16 | 11 | 16 |
10.1039_d1sc02075g | c1(/C=C/CC2(C)NC(=O)c3ccc(Cl)cc32)ccccc1 | 13 | 13 | [0.11829045 0.57031254 0.30760572 0.64687502] | [0.3255515 0.56328128 0.8826287 0.66640627] | 13C NMR | 150 MHz | CDCl3 | 169.0, 153.3, 138.3, 136.8, 135.0, 129.8, 128.7, 128.4, 127.5, 126.2, 125.1, 123.1, 121.8, 61.8, 43.8, 25.4 | null | [(169.0, None, None), (153.3, None, None), (138.3, None, None), (136.8, None, None), (135.0, None, None), (129.8, None, None), (128.7, None, None), (128.4, None, None), (127.5, None, None), (126.2, None, None), (125.1, None, None), (123.1, None, None), (121.8, None, None), (61.8, None, None), (43.8, None, None), (25.4,... | 18 | 16 | 16 |
10.1039_d1sc02075g | c1(/C=C/CC2(C3CC3)NC(=O)c3ccccc32)ccccc1 | 14 | 14 | [0.1286535 0.10253907 0.27752758 0.18691408] | [0.29370406 0.09335938 0.88313423 0.19433596] | 1H NMR | 600 MHz | CDCl3 | 7.64 (d, J = 7.2 Hz, 1H), 7.59 (s, 1H), 7.42-7.40 (m, 1H), 7.31-7.28 (m, 2H), 7.11-7.02 (m, 5H), 6.22 (d, J = 15.6 Hz, 1H), 5.97-5.92 (m, 1H), 2.71 (dd, J = 13.8, 7.2 Hz, 1H), 2.58 (dd, J = 13.8, 7.2 Hz, 1H), 1.26-1.21 (m, 1H), 0.45-0.41 (m, 1H), 0.26-0.21 (m, 1H), 0.14-0.09 (m, 1H), 0.02--0.03 (m, 1H) | null | [('d', ['7.2Hz'], '1H', 7.64, 7.64), ('s', [], '1H', 7.59, 7.59), ('m', [], '1H', 7.42, 7.4), ('m', [], '2H', 7.31, 7.28), ('m', [], '5H', 7.11, 7.02), ('d', ['15.6Hz'], '1H', 6.22, 6.22), ('m', [], '1H', 5.97, 5.92), ('dd', ['13.8Hz', '7.2Hz'], '1H', 2.71, 2.71), ('dd', ['13.8Hz', '7.2Hz'], '1H', 2.58, 2.58), ('m', []... | 19 | 13 | 19 |
10.1039_d1sc02075g | c1(/C=C/CC2(C3CC3)NC(=O)c3ccccc32)ccccc1 | 14 | 14 | [0.1286535 0.10253907 0.27752758 0.18691408] | [0.29370406 0.09335938 0.88313423 0.19433596] | 13C NMR | 150 MHz | CDCl3 | 168.6, 148.3, 134.7, 131.7, 129.5, 129.1, 126.0, 125.7, 124.8, 123.7, 121.5, 121.3, 119.2, 61.8, 40.8, 16.0, 0.0,-2.3 | null | [(168.6, None, None), (148.3, None, None), (134.7, None, None), (131.7, None, None), (129.5, None, None), (129.1, None, None), (126.0, None, None), (125.7, None, None), (124.8, None, None), (123.7, None, None), (121.5, None, None), (121.3, None, None), (119.2, None, None), (61.8, None, None), (40.8, None, None), (16.0,... | 20 | 17 | 18 |
10.1039_d1sc02075g | c1(/C=C/CC2(c3ccccc3)NC(=O)c3ccccc32)ccccc1 | 14 | 14 | [0.1185432 0.39707034 0.27727484 0.47343753] | [0.29395681 0.38945316 0.88465084 0.49101566] | 1H NMR | 600 MHz | CDCl3 | 7.81 (d, J = 7.2 Hz, 1H), 7.54-7.51 (m, 3H), 7.44-7.42 (m, 2H), 7.37-7.35 (m, 3H), 7.30-7.28 (m, 1H), 7.23-7.17 (m, 5H), 6.44 (d, J = 15.6 Hz, 1H), 5.96-5.91 (m, 1H), 3.44 (dd, J = 13.8, 6.0 Hz, 1H), 2.94 (dd, J = 13.8, 7.8 Hz, 1H) | null | [('d', ['7.2Hz'], '1H', 7.81, 7.81), ('m', [], '3H', 7.54, 7.51), ('m', [], '2H', 7.44, 7.42), ('m', [], '3H', 7.37, 7.35), ('m', [], '1H', 7.3, 7.28), ('m', [], '5H', 7.23, 7.17), ('d', ['15.6Hz'], '1H', 6.44, 6.44), ('m', [], '1H', 5.96, 5.91), ('dd', ['13.8Hz', '6.0Hz'], '1H', 3.44, 3.44), ('dd', ['13.8Hz', '7.8Hz']... | 19 | 14 | 19 |
10.1039_d1sc02075g | c1(/C=C/CC2(c3ccccc3)NC(=O)c3ccccc32)ccccc1 | 14 | 14 | [0.1185432 0.39707034 0.27727484 0.47343753] | [0.29395681 0.38945316 0.88465084 0.49101566] | 13C NMR | 150 MHz | CDCl3 | 170.4, 151.1, 140.9, 136.7, 135.0, 132.3, 130.3, 129.0, 128.4, 128.3, 127.8, 127.5, 126.2, 125.5, 124.0, 123.3, 122.3, 66.8, 43.0 | null | [(170.4, None, None), (151.1, None, None), (140.9, None, None), (136.7, None, None), (135.0, None, None), (132.3, None, None), (130.3, None, None), (129.0, None, None), (128.4, None, None), (128.3, None, None), (127.8, None, None), (127.5, None, None), (126.2, None, None), (125.5, None, None), (124.0, None, None), (123... | 23 | 19 | 19 |
10.1039_d1sc02075g | CC1(C/C=C/c2ccccc2)CCC(=O)N1 | 14 | 14 | [0.11803769 0.69296881 0.23405332 0.76796877] | [0.25098806 0.68515631 0.88363977 0.78750002] | 1H NMR | 600 MHz | CDCl3 | 7.35 (d, J = 7.8 Hz, 2H), 7.30-7.28 (m, 2H), 7.22-7.20 m, 1H), 7.02 (s, 1H), 6.45 (d, J = 15.6 Hz, 1H), 6.20-6.15 (m, 1H), 2.43-2.36 (m, 4H), 2.06-2.01 (m, 1H), 1.87-1.82 (m, 1H), 1.30 (s, 3H) | null | [('d', ['7.8Hz'], '2H', 7.35, 7.35), ('m', [], '2H', 7.3, 7.28), ('s', [], '1H', 7.02, 7.02), ('d', ['15.6Hz'], '1H', 6.45, 6.45), ('m', [], '1H', 6.2, 6.15), ('m', [], '4H', 2.43, 2.36), ('m', [], '1H', 2.06, 2.01), ('m', [], '1H', 1.87, 1.82), ('s', [], '3H', 1.3, 1.3)] | 17 | 10 | 17 |
10.1039_d1sc02075g | CC1(C/C=C/c2ccccc2)CCC(=O)N1 | 14 | 14 | [0.11803769 0.69296881 0.23405332 0.76796877] | [0.25098806 0.68515631 0.88363977 0.78750002] | 13C NMR | 150 MHz | CDCl3 | 177.3, 137.0, 134.0, 128.4, 127.3, 126.1, 124.4, 59.3, 45.5, 32.9, 30.5, 27.4 | null | [(177.3, None, None), (137.0, None, None), (134.0, None, None), (128.4, None, None), (127.3, None, None), (126.1, None, None), (124.4, None, None), (59.3, None, None), (45.5, None, None), (32.9, None, None), (30.5, None, None), (27.4, None, None)] | 14 | 12 | 12 |
10.1039_d1sc02075g | c1(/C=C/CC2(C)CC(C)(C)C(=O)N2)ccccc1 | 15 | 15 | [0.12031251 0.15507814 0.27550554 0.22890627] | [0.29244028 0.14492188 0.8826287 0.24687501] | 1H NMR | 600 MHz | CDCl3 | 7.36 (d, J = 7.2 Hz, 2H), 7.32-7.30 (m, 2H), 7.24-7.22 (m, 1H), 6.46 (d, J = 15.6 Hz, 1H), 6.19-6.14 (m, 1H), 6.00 (s, 1H), 2.45-2.42 (m, 1H), 2.39-2.36 (m, 1H), 2.04 (d, J = 13.2 Hz, 1H), 1.85 (d, J = 13.2 Hz, 1H), 1.34 (s, 3H), 1.26 (s, 3H), 1.23 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 7.36, 7.36), ('m', [], '2H', 7.32, 7.3), ('m', [], '1H', 7.24, 7.22), ('d', ['15.6Hz'], '1H', 6.46, 6.46), ('m', [], '1H', 6.19, 6.14), ('s', [], '1H', 6.0, 6.0), ('m', [], '1H', 2.45, 2.42), ('m', [], '1H', 2.39, 2.36), ('d', ['13.2Hz'], '1H', 2.04, 2.04), ('d', ['13.2Hz'], '1H', 1.85, 1.85), (... | 21 | 10 | 21 |
10.1039_d1sc02075g | c1(/C=C/CC2(C)CC(C)(C)C(=O)N2)ccccc1 | 15 | 15 | [0.12031251 0.15507814 0.27550554 0.22890627] | [0.29244028 0.14492188 0.8826287 0.24687501] | 13C NMR | 150 MHz | CDCl3 | 181.9, 137.0, 134.0, 128.4, 127.3, 126.1, 124.8, 55.7, 48.0, 47.0, 40.8, 29.2, 27.7, 27.1 | null | [(181.9, None, None), (137.0, None, None), (134.0, None, None), (128.4, None, None), (127.3, None, None), (126.1, None, None), (124.8, None, None), (55.7, None, None), (48.0, None, None), (47.0, None, None), (40.8, None, None), (29.2, None, None), (27.7, None, None), (27.1, None, None)] | 16 | 13 | 14 |
10.1039_d1sc02075g | c1(/C=C/CC2(C)CC3(CCC3)C(=O)N2)ccccc1 | 15 | 15 | [0.1185432 0.45000003 0.26160389 0.52578127] | [0.28005515 0.44179689 0.8826287 0.54414067] | 13C NMR | 150 MHz | CDCl3 | 180.6, 137.0, 134.0, 128.5, 127.3, 126.1, 124.7, 56.9, 48.1, 46.1, 46.0, 32.1, 31.7, 27.9, 16.6 | null | [(180.6, None, None), (137.0, None, None), (134.0, None, None), (128.5, None, None), (127.3, None, None), (126.1, None, None), (124.7, None, None), (56.9, None, None), (48.1, None, None), (46.1, None, None), (46.0, None, None), (32.1, None, None), (31.7, None, None), (27.9, None, None), (16.6, None, None)] | 17 | 14 | 15 |
10.1039_d1sc02075g | c1(/C=C/CC2(C)Cc3ccccc3C(=O)N2)ccccc1 | 16 | 16 | [0.11829045 0.51601564 0.2502298 0.61992191] | [0.26767005 0.51171879 0.8826287 0.6320313 ] | 1H NMR | 600 MHz | CDCl3 | 8.00 (d, J = 7.8 Hz, 1H), 7.38 (m, 1H), 7.29-7.11 (m, 7H), 6.34 (d, J = 15.6 Hz, 1H), 6.14-6.09 (m, 2H), 2.96 (d, J = 15.6 Hz, 1H), 2.85 (d, J = 15.6 Hz, 1H), 2.40-2.39 (m, 2H), 1.27 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 8.0, 8.0), ('m', [], '1H', 7.38, 7.38), ('m', [], '7H', 7.29, 7.11), ('d', ['15.6Hz'], '1H', 6.34, 6.34), ('m', [], '2H', 6.14, 6.09), ('d', ['15.6Hz'], '1H', 2.96, 2.96), ('d', ['15.6Hz'], '1H', 2.85, 2.85), ('m', [], '2H', 2.4, 2.39), ('s', [], '3H', 1.27, 1.27)] | 19 | 13 | 19 |
10.1039_d1sc02075g | c1(/C=C/CC2(C)Cc3ccccc3C(=O)N2)ccccc1 | 16 | 16 | [0.11829045 0.51601564 0.2502298 0.61992191] | [0.26767005 0.51171879 0.8826287 0.6320313 ] | 13C NMR | 150 MHz | CDCl3 | 165.5, 137.3, 136.9, 134.7, 132.5, 128.6, 128.1, 128.0, 127.9, 127.6, 127.1, 126.2, 123.8, 54.7, 44.9, 40.0, 26.7 | null | [(165.5, None, None), (137.3, None, None), (136.9, None, None), (134.7, None, None), (132.5, None, None), (128.6, None, None), (128.1, None, None), (128.0, None, None), (127.9, None, None), (127.6, None, None), (127.1, None, None), (126.2, None, None), (123.8, None, None), (54.7, None, None), (44.9, None, None), (40.0,... | 19 | 17 | 17 |
10.1039_d1sc02075g | CC1(CC(=O)N2CCOCC2)NC(=O)c2ccccc21 | 21 | 21 | [0.11829045 0.13203126 0.28131894 0.23476564] | [0.29800093 0.12871095 0.8826287 0.24785157] | 1H NMR | 600 MHz | CDCl3 | 7.74 (d, J = 7.2 Hz, 1H), 7.57 (s, 1H), 7.50-7.48 (m, 1H), 7.39-7.35 (m, 2H), 3.64-3.55 (m, 4H), 3.53-3.49 (m, 2H), 3.39-3.34 (m, 1H), 3.32-3.28 (m, 1H), 2.95 (d, J = 16.2 Hz, 1H), 2.32 (d, J = 16.2 Hz, 1H), 1.59 (s, 3H) | null | [('d', ['7.2Hz'], '1H', 7.74, 7.74), ('s', [], '1H', 7.57, 7.57), ('m', [], '1H', 7.5, 7.48), ('m', [], '2H', 7.39, 7.35), ('m', [], '4H', 3.64, 3.55), ('m', [], '2H', 3.53, 3.49), ('m', [], '1H', 3.39, 3.34), ('m', [], '1H', 3.32, 3.28), ('d', ['16.2Hz'], '1H', 2.95, 2.95), ('d', ['16.2Hz'], '1H', 2.32, 2.32), ('s', [... | 18 | 9 | 18 |
10.1039_d1sc02075g | CC1(CC(=O)N2CCOCC2)NC(=O)c2ccccc21 | 21 | 21 | [0.11829045 0.13203126 0.28131894 0.23476564] | [0.29800093 0.12871095 0.8826287 0.24785157] | 13C NMR | 150 MHz | CDCl3 | 168.5, 168.4, 151.9, 131.8, 130.7, 128.2, 123.9, 120.9, 66.5, 66.1, 59.3, 45.7, 41.9, 41.6, 24.8 | null | [(168.5, None, None), (168.4, None, None), (151.9, None, None), (131.8, None, None), (130.7, None, None), (128.2, None, None), (123.9, None, None), (120.9, None, None), (66.5, None, None), (66.1, None, None), (59.3, None, None), (45.7, None, None), (41.9, None, None), (41.6, None, None), (24.8, None, None)] | 15 | 13 | 15 |
10.1039_d1sc02075g | CCCCN(CCCC)C(CC1(C)c2c(cccc2)C(=O)N1)=O | 21 | 21 | [0.1185432 0.42890626 0.2727252 0.5070313 ] | [0.29067098 0.42343752 0.88212326 0.52734379] | 1H NMR | 600 MHz | CDCl3 | 7.79 (d, J = 7.8 Hz, 1H), 7.59 (s, 1H), 7.54-7.51 (m, 1H), 7.43-4.40 (m, 1H), 7.36 (d, J = 7.8 Hz, 1H), 3.33-3.25 (m, 2H), 3.14-3.11 (m, 2H), 2.96 (d, J = 16.2 Hz, 1H), 2.28 (d, J = 15.6 Hz, 1H), 1.59 (s, 3H), 1.51-1.44 (m, 4H), 1.31-1.23 (m, 4H), 0.91-0.87 (m, 6H) | null | [('d', ['7.8Hz'], '1H', 7.79, 7.79), ('s', [], '1H', 7.59, 7.59), ('m', [], '1H', 7.54, 7.51), ('m', [], '1H', 7.43, 4.4), ('d', ['7.8Hz'], '1H', 7.36, 7.36), ('m', [], '2H', 3.33, 3.25), ('m', [], '2H', 3.14, 3.11), ('d', ['16.2Hz'], '1H', 2.96, 2.96), ('d', ['15.6Hz'], '1H', 2.28, 2.28), ('s', [], '3H', 1.59, 1.59), ... | 28 | 11 | 28 |
10.1039_d1sc02075g | CCCCN(CCCC)C(CC1(C)c2c(cccc2)C(=O)N1)=O | 21 | 21 | [0.1185432 0.42890626 0.2727252 0.5070313 ] | [0.29067098 0.42343752 0.88212326 0.52734379] | 13C NMR | 150 MHz | CDCl3 | 169.3, 168.4, 152.2, 131.8, 131.1, 128.2, 124.0, 120.9, 59.5, 47.6, 45.8, 42.1, 31.0, 29.7, 24.7, 20.2, 19.9, 13.7, 13.6 | null | [(169.3, None, None), (168.4, None, None), (152.2, None, None), (131.8, None, None), (131.1, None, None), (128.2, None, None), (124.0, None, None), (120.9, None, None), (59.5, None, None), (47.6, None, None), (45.8, None, None), (42.1, None, None), (31.0, None, None), (29.7, None, None), (24.7, None, None), (20.2, None... | 19 | 15 | 19 |
10.1039_d1sc02075g | CC1(CC(NCc2ccccc2)=O)NC(=O)c2ccccc21 | 21 | 21 | [0.11955423 0.73750005 0.2792969 0.81406256] | [0.29774817 0.73750005 0.88212326 0.82343755] | 1H NMR | 600 MHz | CDCl3 | 7.64 (d, J = 7.2 Hz, 1H), 7.58 (s, 1H), 7.44 (td, J = 7.8, 1.2 Hz, 1H), 7.32 (td, J = 7.2, 0.6 Hz, 1H), 7.27 (d, J = 7.2 Hz, 1H), 7.21-7.19 (m, 2H), 7.17-7.14 (m, 1H), 7.11 (d, J = 7.2 Hz, 2H), 6.53 (t, J = 4.8 Hz, 1H), 4.34 (dd, J = 15.0, 6.0 Hz, 1H), 4.27 (dd, J = 14.0, 5.4 Hz, 1H), 2.73 (d, J = 15.0 Hz, 1H), 2.36 (d... | null | [('d', ['7.2Hz'], '1H', 7.64, 7.64), ('s', [], '1H', 7.58, 7.58), ('td', ['7.8Hz', '1.2Hz'], '1H', 7.44, 7.44), ('td', ['7.2Hz', '0.6Hz'], '1H', 7.32, 7.32), ('d', ['7.2Hz'], '1H', 7.27, 7.27), ('m', [], '2H', 7.21, 7.19), ('m', [], '1H', 7.17, 7.14), ('d', ['7.2Hz'], '2H', 7.11, 7.11), ('t', ['4.8Hz'], '1H', 6.53, 6.5... | 18 | 12 | 18 |
10.1039_d1sc02075g | CC1(CC(NCc2ccccc2)=O)NC(=O)c2ccccc21 | 21 | 21 | [0.11955423 0.73750005 0.2792969 0.81406256] | [0.29774817 0.73750005 0.88212326 0.82343755] | 13C NMR | 150 MHz | CDCl3 | 169.6, 169.1, 151.4, 138.0, 132.0, 130.7, 128.4, 128.2, 127.5, 127.2, 123.7, 121.2, 59.9, 45.5, 43.3, 25.1 | null | [(169.6, None, None), (169.1, None, None), (151.4, None, None), (138.0, None, None), (132.0, None, None), (130.7, None, None), (128.4, None, None), (128.2, None, None), (127.5, None, None), (127.2, None, None), (123.7, None, None), (121.2, None, None), (59.9, None, None), (45.5, None, None), (43.3, None, None), (25.1, ... | 18 | 16 | 16 |
10.1039_d1sc02075g | CC1(CC(=O)NCc2ccc(Br)cc2)NC(=O)c2ccc(Cl)cc21 | 22 | 22 | [0.11980699 0.25507813 0.37660848 0.37578128] | [0.39379599 0.25019532 0.88313423 0.38691407] | 1H NMR | 600 MHz | CD3OD | 7.67 (d, J = 7.8 Hz, 1H), 7.60 (d, J = 1.2 Hz, 1H), 7.49 (dd, J = 7.8, 1.8 Hz, 1H), 7.43-7.41 (m, 2H), 7.04 (d, J = 8.4 Hz, 2H), 4.24 (d, J = 15.0 Hz, 1H), 4.20 (d, J = 15.0 Hz, 1H), 2.81 (d, J = 14.4 Hz, 1H), 2.70 (d, J = 14.4 Hz, 1H), 1.59 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.67, 7.67), ('d', ['1.2Hz'], '1H', 7.6, 7.6), ('dd', ['7.8Hz', '1.8Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.43, 7.41), ('d', ['8.4Hz'], '2H', 7.04, 7.04), ('d', ['15.0Hz'], '1H', 4.24, 4.24), ('d', ['15.0Hz'], '1H', 4.2, 4.2), ('d', ['14.4Hz'], '1H', 2.81, 2.81), ('d', ['14.4Hz'], '1H', 2.7, ... | 16 | 10 | 14 |
10.1039_d1sc02075g | CC1(CC(=O)NCc2ccc(Br)cc2)NC(=O)c2ccc(Cl)cc21 | 22 | 22 | [0.11980699 0.25507813 0.37660848 0.37578128] | [0.39379599 0.25019532 0.88313423 0.38691407] | 13C NMR | 150 MHz | CD3OD | 171.0, 170.3, 154.4, 139.6, 139.1, 132.6, 131.0, 130.5, 130.1, 126.0, 123.8, 121.9, 61.6, 45.8, 43.3, 26.3 | null | [(171.0, None, None), (170.3, None, None), (154.4, None, None), (139.6, None, None), (139.1, None, None), (132.6, None, None), (131.0, None, None), (130.5, None, None), (130.1, None, None), (126.0, None, None), (123.8, None, None), (121.9, None, None), (61.6, None, None), (45.8, None, None), (43.3, None, None), (26.3, ... | 18 | 16 | 16 |
10.1039_d1sc02075g | CC1(CC(NCCOc2ccccc2)=O)NC(=O)c2cc(F)ccc21 | 22 | 22 | [0.12056526 0.58437502 0.32681529 0.68593752] | [0.34273898 0.58046877 0.8826287 0.70156252] | 1H NMR | 600 MHz | CDCl3 | 7.81 (s, 1H), 7.41 (dd, J = 7.8, 2.4 Hz, 1H), 7.34 (dd, J = 8.4, 4.2 Hz, 1H), 7.27-7.24 (m, 2H), 7.20 (td, J = 9.0, 2.4 Hz, 1H), 6.96-6.93 (m, 1H), 6.84 (d, J = 7.8 Hz, 2H), 6.51-6.49 (m, 1H), 4.01-3.95 (m, 2H), 3.68-3.60 (m, 2H), 2.79 (d, J = 14.4 Hz, 1H), 2.44 (d, J = 14.4 Hz, 1H), 1.57 (s, 3H) | null | [('s', [], '1H', 7.81, 7.81), ('dd', ['7.8Hz', '2.4Hz'], '1H', 7.41, 7.41), ('dd', ['8.4Hz', '4.2Hz'], '1H', 7.34, 7.34), ('m', [], '2H', 7.27, 7.24), ('td', ['9.0Hz', '2.4Hz'], '1H', 7.2, 7.2), ('m', [], '1H', 6.96, 6.93), ('d', ['7.8Hz'], '2H', 6.84, 6.84), ('m', [], '1H', 6.51, 6.49), ('m', [], '2H', 4.01, 3.95), ('... | 19 | 12 | 19 |
10.1039_d1sc02075g | CC1(CC(NCCOc2ccccc2)=O)NC(=O)c2cc(F)ccc21 | 22 | 22 | [0.12056526 0.58437502 0.32681529 0.68593752] | [0.34273898 0.58046877 0.8826287 0.70156252] | 19F NMR | 565 MHz | CDCl3 | -112.6 (m) | null | [(-112.6, None, None)] | 1 | 1 | 1 |
10.1039_d1sc02075g | CC(C)(C)OC(=O)CNC(=O)CC1(C)NC(=O)c2cccc(C)c21 | 23 | 23 | [0.11829045 0.1475586 0.30381436 0.27343752] | [0.32201288 0.14511719 0.8841453 0.28339845] | 1H NMR | 600 MHz | CDCl3 | 7.92 (s, 1H), 7.50-7.48 (m, 1H), 7.33-7.30 (m, 1H), 7.25-7.24 (m, 2H), 3.97 (dd, J = 18.0, 6.0 Hz, 1H), 3.73 (dd, J = 18.0, 5.4 Hz, 1H), 3.08 (d, J = 13.8 Hz, 1H), 2.45 (d, J = 13.8 Hz, 1H), 2.43 (s, 3H), 1.63 (s, 3H), 1.38 (s, 9H) | null | [('s', [], '1H', 7.92, 7.92), ('m', [], '1H', 7.5, 7.48), ('m', [], '1H', 7.33, 7.3), ('m', [], '2H', 7.25, 7.24), ('dd', ['18.0Hz', '6.0Hz'], '1H', 3.97, 3.97), ('dd', ['18.0Hz', '5.4Hz'], '1H', 3.73, 3.73), ('d', ['13.8Hz'], '1H', 3.08, 3.08), ('d', ['13.8Hz'], '1H', 2.45, 2.45), ('s', [], '3H', 2.43, 2.43), ('s', []... | 24 | 10 | 24 |
10.1039_d1sc02075g | CC(C)(C)OC(=O)CNC(=O)CC1(C)NC(=O)c2cccc(C)c21 | 23 | 23 | [0.11829045 0.1475586 0.30381436 0.27343752] | [0.32201288 0.14511719 0.8841453 0.28339845] | 13C NMR | 150 MHz | CDCl3 | 170.0, 169.5, 169.0, 148.6, 134.4, 132.2, 131.4, 128.4, 121.5, 82.2, 60.7, 43.7, 42.1, 27.9, 23.0, 18.6 | null | [(170.0, None, None), (169.5, None, None), (169.0, None, None), (148.6, None, None), (134.4, None, None), (132.2, None, None), (131.4, None, None), (128.4, None, None), (121.5, None, None), (82.2, None, None), (60.7, None, None), (43.7, None, None), (42.1, None, None), (27.9, None, None), (23.0, None, None), (18.6, Non... | 18 | 16 | 16 |
10.1039_d1sc02075g | N(C(=O)CC1(C)NC(=O)c2ccccc21)c1ccccc1 | 23 | 23 | [0.11803769 0.45937502 0.27727484 0.53593753] | [0.29522059 0.45859377 0.8826287 0.54453127] | 1H NMR | 600 MHz | CDCl3 | 8.30 (s, 1H), 7.75 (s, 1H), 7.66 (d, J = 7.2 Hz, 1H), 7.47-7.45 (m, 1H), 7.39 (d, J = 7.8 Hz, 2H), 7.34-7.30 (m, 2H), 7.18-7.15 (m, 2H), 7.00-6.98 (m, 1H), 2.89 (d, J = 14.4 Hz, 1H), 2.50 (d, J = 15.0 Hz, 1H), 1.55 (s, 3H) | null | [('s', [], '1H', 8.3, 8.3), ('s', [], '1H', 7.75, 7.75), ('d', ['7.2Hz'], '1H', 7.66, 7.66), ('m', [], '1H', 7.47, 7.45), ('d', ['7.8Hz'], '2H', 7.39, 7.39), ('m', [], '2H', 7.34, 7.3), ('m', [], '2H', 7.18, 7.15), ('m', [], '1H', 7.0, 6.98), ('d', ['14.4Hz'], '1H', 2.89, 2.89), ('d', ['15.0Hz'], '1H', 2.5, 2.5), ('s',... | 16 | 11 | 16 |
10.1039_d1sc02075g | N(C(=O)CC1(C)NC(=O)c2ccccc21)c1ccccc1 | 23 | 23 | [0.11803769 0.45937502 0.27727484 0.53593753] | [0.29522059 0.45859377 0.8826287 0.54453127] | 13C NMR | 150 MHz | CDCl3 | 169.4, 168.1, 151.5, 137.6, 132.3, 130.7, 128.9, 128.5, 124.5, 124.0, 121.3, 120.2, 60.1, 46.6, 25.2 | null | [(169.4, None, None), (168.1, None, None), (151.5, None, None), (137.6, None, None), (132.3, None, None), (130.7, None, None), (128.9, None, None), (128.5, None, None), (124.5, None, None), (124.0, None, None), (121.3, None, None), (120.2, None, None), (60.1, None, None), (46.6, None, None), (25.2, None, None)] | 17 | 15 | 15 |
10.1039_d1sc02075g | CC1(CC(=O)NNC(=O)c2ccccc2)NC(=O)c2ccccc21 | 23 | 23 | [0.1185432 0.76132819 0.35840996 0.83906255] | [0.3758502 0.75507817 0.88161773 0.85781252] | 1H NMR | 600 MHz | CD3OD | 7.89-7.88 (m, 2H), 7.76 (d, J = 7.8 Hz, 1H), 7.67-7.64 (m, 2H), 7.59-7.56 (m, 1H), 7.53-7.47 (m, 3H), 2.93 (d, J = 14.4 Hz, 1H), 2.60 (d, J = 14.4 Hz, 1H), 1.68 (s, 3H) | null | [('m', [], '2H', 7.89, 7.88), ('d', ['7.8Hz'], '1H', 7.76, 7.76), ('m', [], '2H', 7.67, 7.64), ('m', [], '1H', 7.59, 7.56), ('m', [], '3H', 7.53, 7.47), ('d', ['14.4Hz'], '1H', 2.93, 2.93), ('d', ['14.4Hz'], '1H', 2.6, 2.6), ('s', [], '3H', 1.68, 1.68)] | 17 | 12 | 14 |
10.1039_d1sc02075g | O=C1NC(CC(=O)N2CCOCC2)c2ccccc21 | 24 | 24 | [0.11829045 0.25429689 0.2810662 0.35585939] | [0.29774817 0.2498047 0.88313423 0.36894534] | 1H NMR | 600 MHz | CDCl3 | 7.83 (d, J = 7.8 Hz, 1H), 7.55-7.53 (m, 1H), 7.47-7.44 (m, 1H), 7.41 (d, J = 7.2 Hz, 1H), 7.11 (s, 1H), 5.01 (dd, J = 10.8, 3.0 Hz, 1H), 3.71-3.59 (m, 6H), 3.42-3.35 (m, 2H), 3.00 (dd, J = 16.2, 3.0 Hz, 1H), 2.38 (dd, J = 16.2, 10.2 Hz, 1H) | null | [('d', ['7.8Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.55, 7.53), ('m', [], '1H', 7.47, 7.44), ('d', ['7.2Hz'], '1H', 7.41, 7.41), ('s', [], '1H', 7.11, 7.11), ('dd', ['10.8Hz', '3.0Hz'], '1H', 5.01, 5.01), ('m', [], '6H', 3.71, 3.59), ('m', [], '2H', 3.42, 3.35), ('dd', ['16.2Hz', '3.0Hz'], '1H', 3.0, 3.0), ('dd', ['1... | 16 | 9 | 16 |
10.1039_d1sc02075g | O=C1NC(CC(=O)N2CCOCC2)c2ccccc21 | 24 | 24 | [0.11829045 0.25429689 0.2810662 0.35585939] | [0.29774817 0.2498047 0.88313423 0.36894534] | 13C NMR | 150 MHz | CDCl3 | 169.7, 168.7, 146.3, 132.2, 131.7, 128.4, 124.0, 122.2, 66.7, 66.3, 53.1, 45.7, 42.0, 38.8 | null | [(169.7, None, None), (168.7, None, None), (146.3, None, None), (132.2, None, None), (131.7, None, None), (128.4, None, None), (124.0, None, None), (122.2, None, None), (66.7, None, None), (66.3, None, None), (53.1, None, None), (45.7, None, None), (42.0, None, None), (38.8, None, None)] | 14 | 12 | 14 |
10.1039_d1sc02075g | CC1(CC(N2CCN(C(=O)c3ccccc3)CC2)=O)CCC(=O)N1 | 24 | 24 | [0.11778494 0.55546878 0.28965994 0.66875003] | [0.30760572 0.54570316 0.88363977 0.68242191] | 1H NMR | 600 MHz | CDCl3 | 7.42-7.35 (m, 5H), 6.87 (s, 1H), 3.70-3.31 (m, 8H), 2.59 (brs, 1H), 2.45 (d, J = 15.6 Hz, 1H), 2.39-2.26 (m, 2H), 2.00-1.93 (m, 2H), 1.36 (s, 3H) | null | [('m', [], '5H', 7.42, 7.35), ('s', [], '1H', 6.87, 6.87), ('m', [], '8H', 3.7, 3.31), ('brs', [], '1H', 2.59, 2.59), ('d', ['15.6Hz'], '1H', 2.45, 2.45), ('m', [], '2H', 2.39, 2.26), ('m', [], '2H', 2.0, 1.93), ('s', [], '3H', 1.36, 1.36)] | 23 | 10 | 23 |
10.1039_d1sc02075g | CC1(CC(=O)NCc2ccco2)CC(C)(C)C(=O)N1 | 25 | 25 | [0.11980699 0.09492188 0.2899127 0.18261721] | [0.30608916 0.09340821 0.8826287 0.19609376] | 1H NMR | 600 MHz | CDCl3 | 7.32 (d, J = 1.2 Hz, 1H), 6.90 (s, 1H), 6.60 (s, 1H), 6.28 (dd, J = 3.0, 1.8 Hz, 1H), 6.19 (d, J = 3.0 Hz, 1H), 4.42-4.35 (m, 2H), 2.40 (s, 2H), 2.02 (d, J = 13.2 Hz, 1H), 1.88 (d, J = 13.2 Hz, 1H), 1.34 (s, 3H), 1.20 (s, 3H), 1.14 (s, 3H) | null | [('d', ['1.2Hz'], '1H', 7.32, 7.32), ('s', [], '1H', 6.9, 6.9), ('s', [], '1H', 6.6, 6.6), ('dd', ['3.0Hz', '1.8Hz'], '1H', 6.28, 6.28), ('d', ['3.0Hz'], '1H', 6.19, 6.19), ('m', [], '2H', 4.42, 4.35), ('s', [], '2H', 2.4, 2.4), ('d', ['13.2Hz'], '1H', 2.02, 2.02), ('d', ['13.2Hz'], '1H', 1.88, 1.88), ('s', [], '3H', 1... | 20 | 10 | 20 |
10.1039_d1sc02075g | CC1(CC(=O)NCc2ccco2)CC(C)(C)C(=O)N1 | 25 | 25 | [0.11980699 0.09492188 0.2899127 0.18261721] | [0.30608916 0.09340821 0.8826287 0.19609376] | 13C NMR | 150 MHz | CDCl3 | 181.2, 169.9, 151.1, 142.1, 110.4, 107.4, 54.2, 49.2, 48.9, 40.2, 36.3, 28.9, 27.5, 27.1 | null | [(181.2, None, None), (169.9, None, None), (151.1, None, None), (142.1, None, None), (110.4, None, None), (107.4, None, None), (54.2, None, None), (49.2, None, None), (48.9, None, None), (40.2, None, None), (36.3, None, None), (28.9, None, None), (27.5, None, None), (27.1, None, None)] | 14 | 13 | 14 |
10.1021_jacs.5b12081 | CCOC(=O)/C=C/c1ccc(OC)cc1 | 2 | 2 | [0.12223772 0.66171875 0.28651195 0.709375 ] | [0.30421153 0.65703125 0.88276654 0.72890625] | 1H NMR | 400 MHz | CDCl3 | 7.64 (d, J = 15.9 Hz, 1H; H5), 7.53-7.43 (m, 2H; H7), 6.92-6.87 (m, 2H; H8), 6.31 (d, J = 16.0 Hz, 1H; H4), 4.25 (q, J = 7.1 Hz, 2H; H2), 3.83 (s, 3H; H10), 1.33 (t, J = 7.1 Hz, 3H; H1) | null | [('d', ['15.9Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 7.53, 7.43), ('m', [], '2H', 6.92, 6.87), ('d', ['16.0Hz'], '1H', 6.31, 6.31), ('q', ['7.1Hz'], '2H', 4.25, 4.25), ('s', [], '3H', 3.83, 3.83), ('t', ['7.1Hz'], '3H', 1.33, 1.33)] | 14 | 7 | 14 |
10.1021_jacs.5b12081 | CCOC(=O)/C=C/c1ccc(OC)cc1 | 2 | 2 | [0.12223772 0.66171875 0.28651195 0.709375 ] | [0.30421153 0.65703125 0.88276654 0.72890625] | 13C NMR | 101 MHz | CDCl3 | 167.5 (C3), 161.5 (C9), 144.4 (C5), 129.8 (C7), 127.4 (C6), 115.9 (C4), 114.5 (C8), 60.5 (C2), 55.5 (C10), 14.5 (C1) | null | [(167.5, None, None), (161.5, None, None), (144.4, None, None), (129.8, None, None), (127.4, None, None), (115.9, None, None), (114.5, None, None), (60.5, None, None), (55.5, None, None), (14.5, None, None)] | 12 | 10 | 10 |
10.1021_jacs.5b12081 | CCOC(=O)/C=C(/C)c1ccccc1 | 3 | 3 | [0.12196117 0.12753906 0.25470802 0.17285156] | [0.26881237 0.11914062 0.88276654 0.18359375] | 13C NMR | 151 MHz | CDCl3 | 165.9 (C3), 155.3 (C5), 140.9 (C7), 127.9 (C9), 127.7 (C10), 126.8 (C8), 117.8 (C4), 59.7 (C2), 27.1 (C6), 13.9 (C1) | null | [(165.9, None, None), (155.3, None, None), (140.9, None, None), (127.9, None, None), (127.7, None, None), (126.8, None, None), (117.8, None, None), (59.7, None, None), (27.1, None, None), (13.9, None, None)] | 12 | 10 | 10 |
10.1021_jacs.5b12081 | CCOC(=O)/C=C(/CC)c1ccccc1 | 3 | 3 | [0.12140806 0.4171875 0.24862379 0.471875 ] | [0.26383436 0.41445312 0.88221343 0.47851562] | 1H NMR | 600 MHz | CDCl3 | 7.37-7.32 (m, 2H; H10), 7.32-7.29 (m, 1H; H11), 7.17-7.14 (m, 2H; H9), 5.87 (t, J = 1.4 Hz, 1H; H4), 3.99 (q, J = 7.1 Hz, 2H; H2), 2.46 (qd, J = 7.4, 1.4 Hz, 2H; H6), 1.07 (t, J = 7.1 Hz, 3H; H1), 1.06 (t, J = 7.4 Hz, 3H; H7) | null | [('m', [], '2H', 7.37, 7.32), ('m', [], '1H', 7.32, 7.29), ('m', [], '2H', 7.17, 7.14), ('t', ['1.4Hz'], '1H', 5.87, 5.87), ('q', ['7.1Hz'], '2H', 3.99, 3.99), ('qd', ['7.4Hz', '1.4Hz'], '2H', 2.46, 2.46), ('t', ['7.1Hz'], '3H', 1.07, 1.07), ('t', ['7.4Hz'], '3H', 1.06, 1.06)] | 16 | 8 | 16 |
10.1021_jacs.5b12081 | CCOC(=O)/C=C(/CC)c1ccccc1 | 3 | 3 | [0.12140806 0.4171875 0.24862379 0.471875 ] | [0.26383436 0.41445312 0.88221343 0.47851562] | 13C NMR | 151 MHz | CDCl3 | 166.3 (C3), 161.1 (C5), 140.6 (C8), 127.9 (C10), 127.6 (C8), 127.1 (C9), 116.5 (C4), 59.8 (C2), 33.5 (C6), 14.1 (C1), 12.2 (C7) | null | [(166.3, None, None), (161.1, None, None), (140.6, None, None), (127.9, None, None), (127.6, None, None), (127.1, None, None), (116.5, None, None), (59.8, None, None), (33.5, None, None), (14.1, None, None), (12.2, None, None)] | 13 | 11 | 11 |
10.1021_jacs.5b12081 | [2H]c1c([2H])c([2H])c(/C(=C\C(OCC)=O)C)c([2H])c1[2H] | 3 | 3 | [0.12223772 0.72421875 0.2541549 0.78125 ] | [0.26881237 0.72578125 0.88276654 0.78984375] | 1H NMR | 600 MHz | CDCl3 | 5.91 (q, J = 1.5 Hz, 1H; H4), 4.00 (q, J = 7.1 Hz, 2H; H2), 2.18 (d, J = 1.5 Hz, 3H; H6), 1.08 (t, J = 7.1 Hz, 3H; H1) | null | [('q', ['1.5Hz'], '1H', 5.91, 5.91), ('q', ['7.1Hz'], '2H', 4.0, 4.0), ('d', ['1.5Hz'], '3H', 2.18, 2.18), ('t', ['7.1Hz'], '3H', 1.08, 1.08)] | 14 | 7 | 9 |
10.1021_jacs.5b12081 | C(c1ccc(/C(C)=C\C(=O)OCC)cc1)(F)(F)F | 4 | 4 | [0.12168461 0.1890625 0.26604681 0.23984375] | [0.26881237 0.18515625 0.88276654 0.26367188] | 1H NMR | 500 MHz | CDCl3 | 7.62 (ddt, J = 8.2, 1.6, 0.8 Hz, 2H; H9), 7.32 (dp, J = 8.2, 0.8 Hz, 2H; H8), 5.98 (q, J = 1.5 Hz, 1H; H4), 4.01 (q, J = 7.1 Hz, 2H; H2), 2.19 (d, J = 1.5 Hz, 3H; H6), 1.10 (t, J = 7.1 Hz, 3H; H1) | null | [('ddt', ['8.2Hz', '1.6Hz', '0.8Hz'], '2H', 7.62, 7.62), ('dp', ['8.2Hz', '0.8Hz'], '2H', 7.32, 7.32), ('q', ['1.5Hz'], '1H', 5.98, 5.98), ('q', ['7.1Hz'], '2H', 4.01, 4.01), ('d', ['1.5Hz'], '3H', 2.19, 2.19), ('t', ['7.1Hz'], '3H', 1.1, 1.1)] | 13 | 6 | 13 |
10.1021_jacs.5b12081 | O=C(O)/C=C(\F)c1ccccc1 | 5 | 5 | [0.12693917 0.1171875 0.23590221 0.16015625] | [0.25111279 0.11914062 0.88276654 0.17226563] | 19F NMR | 564 MHz | CD3OD | -98.40 (d, JHF = 34.2 Hz) | null | [(-98.4, 'd', 34.2)] | 1 | 1 | 1 |
10.1021_jacs.5b12081 | C/C(=C/C(=O)O)c1ccccc1 | 6 | 6 | [0.12154633 0.11953125 0.21557535 0.16484375] | [0.23037109 0.11884766 0.88276654 0.17216797] | 1H NMR | 600 MHz | DMSO-d6 | 11.87 (s, 1H; HAc), 7.35-7.26 (m, 3H; H78), 7.24-7.21 (m, 2H; H6), 5.89 (q, J = 1.4 Hz, 1H; H2), 2.12 (d, J = 1.4 Hz, 3H; H4) | null | [('s', [], '1H', 11.87, 11.87), ('m', [], '3H', 7.35, 7.26), ('m', [], '2H', 7.24, 7.21), ('q', ['1.4Hz'], '1H', 5.89, 5.89), ('d', ['1.4Hz'], '3H', 2.12, 2.12)] | 10 | 6 | 10 |
10.1021_jacs.5b12081 | C/C(=C/C(=O)O)c1ccccc1 | 6 | 6 | [0.12154633 0.11953125 0.21557535 0.16484375] | [0.23037109 0.11884766 0.88276654 0.17216797] | 13C NMR | 151 MHz | DMSO-d6 | 166.7 (C1), 153.0 (C3), 140.6 (C5), 127.7 (C7), 127.5 (C8), 127.0 (C6), 118.4 (C2), 26.5 (C4) | null | [(166.7, None, None), (153.0, None, None), (140.6, None, None), (127.7, None, None), (127.5, None, None), (127.0, None, None), (118.4, None, None), (26.5, None, None)] | 10 | 8 | 8 |
10.1021_jacs.5b12081 | CC/C(=C\C(=O)O)c1ccccc1 | 6 | 6 | [0.12334395 0.3765625 0.23451943 0.43046875] | [0.25028312 0.37617187 0.88276654 0.42929688] | 1H NMR | 600 MHz | CD3OD | 7.50-7.46 (m, 2H; H7), 7.43-7.35 (m, 3H; H89), 6.01 (s, 1H; H2), 3.13 (q, J = 7.5 Hz, 2H; H4), 1.05 (t, J = 7.5 Hz, 3H; H5) | null | [('m', [], '2H', 7.5, 7.46), ('m', [], '3H', 7.43, 7.35), ('s', [], '1H', 6.01, 6.01), ('q', ['7.5Hz'], '2H', 3.13, 3.13), ('t', ['7.5Hz'], '3H', 1.05, 1.05)] | 12 | 7 | 11 |
10.1021_jacs.5b12081 | CC/C(=C\C(=O)O)c1ccccc1 | 6 | 6 | [0.12334395 0.3765625 0.23451943 0.43046875] | [0.25028312 0.37617187 0.88276654 0.42929688] | 13C NMR | 151 MHz | CD3OD | 170.1 (C1), 163.1 (C3), 142.5 (C6), 129.9 (C9), 129.7 (C8), 127.8 (C7), 118.2 (C2), 25.0 (C4), 13.9 (C5) | null | [(170.1, None, None), (163.1, None, None), (142.5, None, None), (129.9, None, None), (129.7, None, None), (127.8, None, None), (118.2, None, None), (25.0, None, None), (13.9, None, None)] | 11 | 9 | 9 |
10.1021_jacs.5b12081 | CCC/C(=C\C(=O)O)c1ccccc1 | 7 | 6 | [0.12306739 0.11699219 0.23700844 0.16933594] | [0.23617877 0.64960938 0.88221343 0.70195312] | 1H NMR | 600 MHz | DMSO-d6 | 11.85 (s, 1H; CO2H), 7.34-7.31 (m, 2H; H8), 7.29-7.25 (m, 1H; H9), 7.18-7.14 (m, 2H; H7), 5.82 (t, J = 1.4 Hz, 1H; H2), 2.42 (qd, J = 7.4, 1.4 Hz, 2H; H4), 0.94 (t, J = 7.4 Hz, 3H; H5) | null | [('s', [], '1H', 11.85, 11.85), ('m', [], '2H', 7.34, 7.31), ('m', [], '1H', 7.29, 7.25), ('m', [], '2H', 7.18, 7.14), ('t', ['1.4Hz'], '1H', 5.82, 5.82), ('qd', ['7.4Hz', '1.4Hz'], '2H', 2.42, 2.42), ('t', ['7.4Hz'], '3H', 0.94, 0.94)] | 14 | 8 | 14 |
10.1021_jacs.5b12081 | CCC/C(=C\C(=O)O)c1ccccc1 | 7 | 6 | [0.12306739 0.11699219 0.23700844 0.16933594] | [0.23617877 0.64960938 0.88221343 0.70195312] | 13C NMR | 151 MHz | DMSO-d6 | 166.8 (C1), 158.5 (C3), 140.0 (C6), 127.7 (C8), 127.3 (C9), 127.2 (C7), 117.0 (C2), 32.4 (C4), 12.1 (C5) | null | [(166.8, None, None), (158.5, None, None), (140.0, None, None), (127.7, None, None), (127.3, None, None), (127.2, None, None), (117.0, None, None), (32.4, None, None), (12.1, None, None)] | 12 | 10 | 9 |
10.1021_jacs.5b12081 | O=C(O)/C=C(/c1ccccc1)C1CC1 | 7 | 7 | [0.12168461 0.85625 0.23175387 0.9109375 ] | [0.24779412 0.85703125 0.88276654 0.91015625] | 13C NMR | 151 MHz | DMSO-d6 | 167.4 (C1), 161.4 (C3), 138.3 (C6), 127.9 (C8), 127.8 (C9), 127.7 (C7), 119.2 (C2), 12.9 (C4), 6.4 (C3) | null | [(167.4, None, None), (161.4, None, None), (138.3, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (119.2, None, None), (12.9, None, None), (6.4, None, None)] | 12 | 9 | 9 |
10.1021_jacs.5b12081 | C/C(=C\C(=O)O)c1ccc(C)cc1 | 8 | 8 | [0.12251428 0.58828125 0.24585823 0.63671875] | [0.26272814 0.5890625 0.88221343 0.64140625] | 1H NMR | 400 MHz | CD3OD | 7.41 (d, J = 8.0 Hz, 2H; H6), 7.20 (d, J = 7.9 Hz, 2H; H7), 6.11 (q, J = 1.2 Hz, 1H; H2), 2.52 (d, J = 1.3 Hz, 3H; H4), 2.35 (s, 3H; H9) | null | [('d', ['8.0Hz'], '2H', 7.41, 7.41), ('d', ['7.9Hz'], '2H', 7.2, 7.2), ('q', ['1.2Hz'], '1H', 6.11, 6.11), ('d', ['1.3Hz'], '3H', 2.52, 2.52), ('s', [], '3H', 2.35, 2.35)] | 12 | 6 | 11 |
10.1021_jacs.5b12081 | C/C(=C\C(=O)O)c1ccc(C)cc1 | 8 | 8 | [0.12251428 0.58828125 0.24585823 0.63671875] | [0.26272814 0.5890625 0.88221343 0.64140625] | 13C NMR | 101 MHz | CD3OD | 170.3 (C1), 156.9 (C3), 140.5 (C5), 140.4 (C8), 130.2 (C7), 127.2 (C6), 117.3 (C2), 21.2 (C9), 18.0 (C4) | null | [(170.3, None, None), (156.9, None, None), (140.5, None, None), (140.4, None, None), (130.2, None, None), (127.2, None, None), (117.3, None, None), (21.2, None, None), (18.0, None, None)] | 11 | 9 | 9 |
10.1021_jacs.5b12081 | C/C(=C\C(=O)O)c1ccc(Br)cc1 | 9 | 9 | [0.11974872 0.29960938 0.24973001 0.34726563] | [0.26438747 0.29941406 0.88276654 0.35214844] | 1H NMR | 600 MHz | DMSO-d6 | 12.30 (s, 1H; HAcid), 7.61-7.58 (m, 2H; H7), 7.53-7.48 (m, 2H; H6), 6.12 (q, J = 1.3 Hz, 1H; H2), 2.46 (d, J = 1.3 Hz, 3H; H4) | null | [('s', [], '1H', 12.3, 12.3), ('m', [], '2H', 7.61, 7.58), ('m', [], '2H', 7.53, 7.48), ('q', ['1.3Hz'], '1H', 6.12, 6.12), ('d', ['1.3Hz'], '3H', 2.46, 2.46)] | 9 | 5 | 9 |
10.1021_jacs.5b12081 | C/C(=C\C(=O)O)c1ccc(Br)cc1 | 9 | 9 | [0.11974872 0.29960938 0.24973001 0.34726563] | [0.26438747 0.29941406 0.88276654 0.35214844] | 13C NMR | 151 MHz | DMSO-d6 | 167.4 (C2), 152.2 (C3), 140.6 (C5), 131.5 (C7), 128.3 (C6), 122.4 (C8), 118.1 (C2), 17.0 (C4) | null | [(167.4, None, None), (152.2, None, None), (140.6, None, None), (131.5, None, None), (128.3, None, None), (122.4, None, None), (118.1, None, None), (17.0, None, None)] | 10 | 8 | 8 |
10.1021_jacs.5b12081 | C/C(=C\C(=O)O)c1ccc2ccccc2c1 | 10 | 10 | [0.12251428 0.52265625 0.26604681 0.57421875] | [0.27987461 0.52421875 0.88276654 0.57578125] | 1H NMR | 400 MHz | CD3OD | 8.02 (d, J = 1.9 Hz, 1H; H14), 7.93-7.83 (m, 3H; H6811), 7.64 (dd, J = 8.6, 2.0 Hz, 1H; H13), 7.50 (dt, J = 6.3, 3.4 Hz, 2H; H910), 6.29 (d, J = 1.7 Hz, 1H; H2), 2.66 (d, J = 1.4 Hz, 3H; H4) | null | [('d', ['1.9Hz'], '1H', 8.02, 8.02), ('m', [], '3H', 7.93, 7.83), ('dd', ['8.6Hz', '2.0Hz'], '1H', 7.64, 7.64), ('dt', ['6.3Hz', '3.4Hz'], '2H', 7.5, 7.5), ('d', ['1.7Hz'], '1H', 6.29, 6.29), ('d', ['1.4Hz'], '3H', 2.66, 2.66)] | 12 | 10 | 11 |
10.1021_jacs.5b12081 | C/C(=C\C(=O)O)c1ccc2ccccc2c1 | 10 | 10 | [0.12251428 0.52265625 0.26604681 0.57421875] | [0.27987461 0.52421875 0.88276654 0.57578125] | 13C NMR | 101 MHz | CD3OD | 170.2 (C1), 156.6 (C3), 140.6 (C5), 135.0 (C12), 134.7 (C7), 129.6 (C8), 129.2 (C11), 128.6 (C6), 127.8 (C910), 127.5 (C10), 126.9 (C14), 124.9 (C13), 118.6 (C2), 18.1 (C4) | null | [(170.2, None, None), (156.6, None, None), (140.6, None, None), (135.0, None, None), (134.7, None, None), (129.6, None, None), (129.2, None, None), (128.6, None, None), (127.8, None, None), (127.5, None, None), (126.9, None, None), (124.9, None, None), (118.6, None, None), (18.1, None, None)] | 14 | 14 | 14 |
10.1021_jacs.5b12081 | O=c1ccc2ccccc2o1 | 11 | 11 | [0.11919561 0.16582031 0.20990595 0.21679688] | [0.22373375 0.16855469 0.88276654 0.20214844] | 1H NMR | 500 MHz | CDCl3 | 7.71 (dd, J = 9.5, 0.6 Hz, 1H; H3), 7.53 (ddd, J = 8.2, 7.3, 1.6 Hz, 1H; H7), 7.49 (dd, J = 7.7, 1.6 Hz, 1H; H5), 7.34 (ddt, J = 8.4, 1.2, 0.6 Hz, 1H; H8), 7.28 (td, J = 7.5, 1.1 Hz, 1H; H6), 6.43 (d, J = 9.5 Hz, 1H; H2) | null | [('dd', ['9.5Hz', '0.6Hz'], '1H', 7.71, 7.71), ('ddd', ['8.2Hz', '7.3Hz', '1.6Hz'], '1H', 7.53, 7.53), ('dd', ['7.7Hz', '1.6Hz'], '1H', 7.49, 7.49), ('ddt', ['8.4Hz', '1.2Hz', '0.6Hz'], '1H', 7.34, 7.34), ('td', ['7.5Hz', '1.1Hz'], '1H', 7.28, 7.28), ('d', ['9.5Hz'], '1H', 6.43, 6.43)] | 6 | 6 | 6 |
10.1021_jacs.5b12081 | O=c1ccc2ccccc2o1 | 11 | 11 | [0.11919561 0.16582031 0.20990595 0.21679688] | [0.22373375 0.16855469 0.88276654 0.20214844] | 13C NMR | 126 MHz | CDCl3 | 160.9 (C1), 154.2 (C9), 143.5 (C3), 132.0 (C7), 128.0 (C5), 124.6 (C6), 119.0 (C4), 117.1 (C8), 116.9 (C2) | null | [(160.9, None, None), (154.2, None, None), (143.5, None, None), (132.0, None, None), (128.0, None, None), (124.6, None, None), (119.0, None, None), (117.1, None, None), (116.9, None, None)] | 9 | 9 | 9 |
10.1021_jacs.5b12081 | O=c1cc(F)c2ccccc2o1 | 11 | 11 | [0.11919561 0.43789062 0.20990595 0.49179688] | [0.22456342 0.4390625 0.88276654 0.4734375 ] | 1H NMR | 600 MHz | CD2Cl2 | 7.75 (ddd, J = 7.9, 1.6, 0.4 Hz, 1H; H5), 7.66 (ddd, J = 8.8, 7.4, 1.6 Hz, 1H; H7), 7.42-7.35 (m, 2H; H68), 6.11 (d, J = 10.6 Hz, 1H; H2) | null | [('ddd', ['7.9Hz', '1.6Hz', '0.4Hz'], '1H', 7.75, 7.75), ('ddd', ['8.8Hz', '7.4Hz', '1.6Hz'], '1H', 7.66, 7.66), ('m', [], '2H', 7.42, 7.35), ('d', ['10.6Hz'], '1H', 6.11, 6.11)] | 5 | 5 | 5 |
10.1021_jacs.5b12081 | O=c1cc(F)c2ccccc2o1 | 11 | 11 | [0.11919561 0.43789062 0.20990595 0.49179688] | [0.22456342 0.4390625 0.88276654 0.4734375 ] | 19F NMR | 564 MHz | CD2Cl2 | -103.04 (dd, J = 10.5, 1.8 Hz) | null | [(-103.04, 'dd', [10.5, 1.8])] | 1 | 1 | 1 |
10.1021_jacs.5b12081 | O=c1oc2ccccc2cc1F | 11 | 11 | [0.119887 0.74023438 0.21032079 0.79101562] | [0.20852317 0.74375 0.88110721 0.778125 ] | 1H NMR | 600 MHz | CD2Cl2 | 7.54 (t, J = 7.8 Hz, 1H; H7), 7.51 (d, J = 8.2 Hz, 1H; H5), 7.44 (d, J = 8.9 Hz, 1H; 3), 7.38 (d, J = 8.4 Hz, 1H; H8), 7.34 (t, J = 7.6 Hz, 1H; H6) | null | [('t', ['7.8Hz'], '1H', 7.54, 7.54), ('d', ['8.2Hz'], '1H', 7.51, 7.51), ('d', ['8.9Hz'], '1H', 7.44, 7.44), ('d', ['8.4Hz'], '1H', 7.38, 7.38), ('t', ['7.6Hz'], '1H', 7.34, 7.34)] | 5 | 5 | 5 |
10.1021_jacs.5b12081 | O=c1oc2ccccc2cc1F | 11 | 11 | [0.119887 0.74023438 0.21032079 0.79101562] | [0.20852317 0.74375 0.88110721 0.778125 ] | 19F NMR | 564 MHz | CD2Cl2 | -131.0 (d, J = 8.9 Hz) | null | [(-131.0, 'd', 8.9)] | 1 | 1 | 1 |
10.1021_jacs.5b12081 | O(c1ccc2ccc(=O)oc2c1)C | 12 | 12 | [0.12251428 0.21621094 0.24724101 0.26386719] | [0.26328125 0.21757813 0.88276654 0.25117187] | 1H NMR | 600 MHz | CD2Cl2 | 7.68-7.62 (d, J = 9.5 Hz, 1H; H3), 7.40 (dd, J = 8.6, 0.3 Hz, 1H; H5), 6.85 (dd, J = 8.6, 2.5 Hz, 1H; H6), 6.83 (d, J = 2.4 Hz, 1H; H8), 6.20 (d, J = 9.5 Hz, 1H; H2), 3.87 (s, 3H; H10) | null | [('d', ['9.5Hz'], '1H', 7.68, 7.62), ('dd', ['8.6Hz', '0.3Hz'], '1H', 7.4, 7.4), ('dd', ['8.6Hz', '2.5Hz'], '1H', 6.85, 6.85), ('d', ['2.4Hz'], '1H', 6.83, 6.83), ('d', ['9.5Hz'], '1H', 6.2, 6.2), ('s', [], '3H', 3.87, 3.87)] | 8 | 6 | 8 |
10.1021_jacs.5b12081 | O(c1ccc2ccc(=O)oc2c1)C | 12 | 12 | [0.12251428 0.21621094 0.24724101 0.26386719] | [0.26328125 0.21757813 0.88276654 0.25117187] | 13C NMR | 151 MHz | CD2Cl2 | 163.5 (C7), 161.4 (C1), 156.6 (C9), 143.9 (C3), 129.4 (C5), 113.6 (C2), 113.2 (C4), 112.9 (C6), 101.3 (C8), 56.4 (C10) | null | [(163.5, None, None), (161.4, None, None), (156.6, None, None), (143.9, None, None), (129.4, None, None), (113.6, None, None), (113.2, None, None), (112.9, None, None), (101.3, None, None), (56.4, None, None)] | 10 | 10 | 10 |
10.1021_jacs.5b12081 | Cc1cc(=O)oc2ccccc12 | 12 | 12 | [0.12292911 0.4875 0.2108739 0.5390625 ] | [0.22539309 0.48828125 0.88166032 0.52265625] | 1H NMR | 600 MHz | CD2Cl2 | 7.64 (dd, J = 8.4, 1.6 Hz, 1H; H6), 7.55 (ddd, J = 9.4, 6.8, 1.6 Hz, 1H; H8), 7.38-7.24 (m, 2H; H79), 6.26 (q, J = 1.4 Hz, 1H; H2), 2.44 (d, J = 1.3 Hz, 3H; H4) | null | [('dd', ['8.4Hz', '1.6Hz'], '1H', 7.64, 7.64), ('ddd', ['9.4Hz', '6.8Hz', '1.6Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.38, 7.24), ('q', ['1.4Hz'], '1H', 6.26, 6.26), ('d', ['1.3Hz'], '3H', 2.44, 2.44)] | 8 | 6 | 8 |
10.1021_jacs.5b12081 | Cc1cc(=O)oc2ccccc12 | 12 | 12 | [0.12292911 0.4875 0.2108739 0.5390625 ] | [0.22539309 0.48828125 0.88166032 0.52265625] | 13C NMR | 151 MHz | CD2Cl2 | 161.0 (C1), 154.2 (C10), 153.0 (C3), 132.2 (C8), 125.3 (C6), 124.6 (C7), 120.6 (C5), 117.4 (C9), 115.6 (C2), 19.0 (C4) | null | [(161.0, None, None), (154.2, None, None), (153.0, None, None), (132.2, None, None), (125.3, None, None), (124.6, None, None), (120.6, None, None), (117.4, None, None), (115.6, None, None), (19.0, None, None)] | 10 | 10 | 10 |
10.1021_jacs.5b12081 | CCc1cc(=O)oc2ccccc12 | 12 | 12 | [0.12168461 0.74765625 0.21681985 0.81171875] | [0.23009454 0.759375 0.88166032 0.79296875] | 1H NMR | 600 MHz | CDCl3 | 7.65 (dd, J = 7.9, 1.5 Hz, 1H; H10), 7.53 (ddd, J = 8.6, 7.3, 1.6 Hz, 1H; H9), 7.35 (dd, J = 8.3, 1.2 Hz, 1H; H7), 7.30 (ddd, J = 8.3, 7.3, 1.2 Hz, 1H; H8), 6.31 (t, J = 1.3 Hz, 1H; H2), 2.84 (qd, J = 7.4, 1.3 Hz, 2H; H4), 1.35 (t, J = 7.4 Hz, 3H; H11) | null | [('dd', ['7.9Hz', '1.5Hz'], '1H', 7.65, 7.65), ('ddd', ['8.6Hz', '7.3Hz', '1.6Hz'], '1H', 7.53, 7.53), ('dd', ['8.3Hz', '1.2Hz'], '1H', 7.35, 7.35), ('ddd', ['8.3Hz', '7.3Hz', '1.2Hz'], '1H', 7.3, 7.3), ('t', ['1.3Hz'], '1H', 6.31, 6.31), ('qd', ['7.4Hz', '1.3Hz'], '2H', 2.84, 2.84), ('t', ['7.4Hz'], '3H', 1.35, 1.35)] | 10 | 7 | 10 |
10.1021_jacs.5b12081 | CCc1cc(=O)oc2ccccc12 | 12 | 12 | [0.12168461 0.74765625 0.21681985 0.81171875] | [0.23009454 0.759375 0.88166032 0.79296875] | 13C NMR | 151 MHz | CDCl3 | 157.3 (C1), 153.6 (C11), 131.5 (C9), 124.1 (C8), 124.1 (C10), 119.3 (C3), 117.3 (C7), 113.1 (C2), 24.6 (C4), 12.1 (C5) | null | [(157.3, None, None), (153.6, None, None), (131.5, None, None), (124.1, None, None), (124.1, None, None), (119.3, None, None), (117.3, None, None), (113.1, None, None), (24.6, None, None), (12.1, None, None)] | 11 | 11 | 10 |
10.1021_jacs.5b12081 | CCCc1cc(=O)oc2ccccc12 | 13 | 13 | [0.12140806 0.26484375 0.2121184 0.34140625] | [0.22677587 0.26679687 0.88166032 0.30039063] | 1H NMR | 400 MHz | CD2Cl2 | 7.67 (dd, J = 7.9, 1.6 Hz, 1H; H8), 7.53 (ddd, J = 8.6, 7.2, 1.6 Hz, 1H; H10), 7.35-7.27 (m, 2H; H911), 6.25 (t, J = 1.2 Hz, 1H; H2), 2.76 (td, J = 7.4, 1,2 Hz, 2H; H4), 1.74 (dq, J = 14.8, 7.4 Hz, 2H; H5), 1.05 (t, J = 7.3 Hz, 3H; H6) | null | [('dd', ['7.9Hz', '1.6Hz'], '1H', 7.67, 7.67), ('ddd', ['8.6Hz', '7.2Hz', '1.6Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.35, 7.27), ('t', ['1.2Hz'], '1H', 6.25, 6.25), ('td', ['7.4Hz', '1Hz', '2Hz'], '2H', 2.76, 2.76), ('dq', ['14.8Hz', '7.4Hz'], '2H', 1.74, 1.74), ('t', ['7.3Hz'], '3H', 1.05, 1.05)] | 12 | 8 | 12 |
10.1021_jacs.5b12081 | CCCc1cc(=O)oc2ccccc12 | 13 | 13 | [0.12140806 0.26484375 0.2121184 0.34140625] | [0.22677587 0.26679687 0.88166032 0.30039063] | 13C NMR | 101 MHz | CD2Cl2 | 161.2 (C1), 156.6 (C3), 154.4 (C12), 132.0 (C10), 125.0 (C8), 124.6 (C9), 120.0 (C7), 117.6 (C11), 114.5 (C2), 34.2 (C4), 22.0 (C5), 14.2 (C6) | null | [(161.2, None, None), (156.6, None, None), (154.4, None, None), (132.0, None, None), (125.0, None, None), (124.6, None, None), (120.0, None, None), (117.6, None, None), (114.5, None, None), (34.2, None, None), (22.0, None, None), (14.2, None, None)] | 12 | 12 | 12 |
10.1021_jacs.5b12081 | [2H]c1c([2H])c([2H])c2oc(=O)cc(C)c2c1[2H] | 13 | 13 | [0.11974872 0.59726563 0.22096819 0.65429688] | [0.23673188 0.60390625 0.88166032 0.63671875] | 1H NMR | 600 MHz | CD2Cl2 | 6.26 (q, J = 1.3 Hz, 1H; H4), 2.44 (d, J = 1.3 Hz, 3H; H4) | null | [('q', ['1.3Hz'], '1H', 6.26, 6.26), ('d', ['1.3Hz'], '3H', 2.44, 2.44)] | 8 | 6 | 4 |
10.1021_jacs.5b12081 | [2H]c1c([2H])c([2H])c2oc(=O)cc(C)c2c1[2H] | 13 | 13 | [0.11974872 0.59726563 0.22096819 0.65429688] | [0.23673188 0.60390625 0.88166032 0.63671875] | 13C NMR | 151 MHz | CD2Cl2 | 161.0 (C1), 154.2 (C10), 153.0 (C3), 132.2 (C8), 125.3 (C6), 124.6 (C7), 120.6 (C5), 117.4 (C9), 115.6 (C2), 19.0 (C4) | null | [(161.0, None, None), (154.2, None, None), (153.0, None, None), (132.2, None, None), (125.3, None, None), (124.6, None, None), (120.6, None, None), (117.4, None, None), (115.6, None, None), (19.0, None, None)] | 10 | 10 | 10 |
10.1021_jacs.5b12081 | O(c1ccc2c(CC)cc(=O)oc2c1)C | 14 | 14 | [0.12002528 0.3109375 0.23728499 0.3765625 ] | [0.25221901 0.315625 0.88276654 0.34921875] | 1H NMR | 400 MHz | CD2Cl2 | 7.56 (d, J = 8.8 Hz, 1H; H7), 6.87 (dd, J = 8.8, 2.6 Hz, 1H; H8), 6.83 (d, J = 2.6 Hz, 1H; H10), 6.10 (t, J = 1.2 Hz, 1H; H2), 3.87 (s, 3H; H12), 2.78 (qd, J = 7.5, 1.2 Hz, 2H; H4), 1.30 (t, J = 7.4 Hz, 3H; H5) | null | [('d', ['8.8Hz'], '1H', 7.56, 7.56), ('dd', ['8.8Hz', '2.6Hz'], '1H', 6.87, 6.87), ('d', ['2.6Hz'], '1H', 6.83, 6.83), ('t', ['1.2Hz'], '1H', 6.1, 6.1), ('s', [], '3H', 3.87, 3.87), ('qd', ['7.5Hz', '1.2Hz'], '2H', 2.78, 2.78), ('t', ['7.4Hz'], '3H', 1.3, 1.3)] | 12 | 7 | 12 |
10.1021_jacs.5b12081 | O(c1ccc2c(CC)cc(=O)oc2c1)C | 14 | 14 | [0.12002528 0.3109375 0.23728499 0.3765625 ] | [0.25221901 0.315625 0.88276654 0.34921875] | 13C NMR | 101 MHz | CD2Cl2 | 163.1 (C9), 161.8 (C1), 158.3 (C3), 156.1 (C11), 125.8 (C7), 113.5 (C6), 112.5 (C8), 110.4 (C2), 101.5 (C10), 56.3 (C12), 25.3 (C4), 12.6 (C5) | null | [(163.1, None, None), (161.8, None, None), (158.3, None, None), (156.1, None, None), (125.8, None, None), (113.5, None, None), (112.5, None, None), (110.4, None, None), (101.5, None, None), (56.3, None, None), (25.3, None, None), (12.6, None, None)] | 12 | 12 | 12 |
10.1021_jacs.5b12081 | Cc1ccc2c(C)cc(=O)oc2c1 | 14 | 14 | [0.12472673 0.61328125 0.22318064 0.66796875] | [0.23894433 0.61914062 0.88276654 0.65351563] | 1H NMR | 400 MHz | CD2Cl2 | 7.51 (d, J = 8.4 Hz, 1H; H6), 7.20-7.09 (m, 2H; H79), 6.18 (q, J = 1.5 Hz, 1H; H2), 2.44 (s, 3H; H11), 2.40 (d, J = 1.3 Hz, 3H; H4) | null | [('d', ['8.4Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.2, 7.09), ('q', ['1.5Hz'], '1H', 6.18, 6.18), ('s', [], '3H', 2.44, 2.44), ('d', ['1.3Hz'], '3H', 2.4, 2.4)] | 10 | 6 | 10 |
10.1021_jacs.5b12081 | Cc1ccc2c(C)cc(=O)oc2c1 | 14 | 14 | [0.12472673 0.61328125 0.22318064 0.66796875] | [0.23894433 0.61914062 0.88276654 0.65351563] | 13C NMR | 101 MHz | CD2Cl2 | 161.3 (C1), 154.2 (C10), 153.1 (C3), 143.5 (C8), 125.8 (C7), 124.9 (C6), 118.2 (C5), 117.5 (C9), 114.5 (C2), 21.9 (C11), 18.9 (C4) | null | [(161.3, None, None), (154.2, None, None), (153.1, None, None), (143.5, None, None), (125.8, None, None), (124.9, None, None), (118.2, None, None), (117.5, None, None), (114.5, None, None), (21.9, None, None), (18.9, None, None)] | 11 | 11 | 11 |
10.1021_jacs.5b12081 | CCc1cc(=O)oc2cc(F)ccc12 | 15 | 15 | [0.12057839 0.11884766 0.21986197 0.18232422] | [0.2353491 0.11923828 0.88166032 0.15283203] | 1H NMR | 600 MHz | CD2Cl2 | 7.68-7.60 (m, 1H; H7), 7.08-7.02 (m, 2H; H810), 6.22 (q, J = 0.9 Hz, 1H; H2), 2.80 (qd, J = 7.4, 1.3 Hz, 2H; H4), 1.32 (t, J = 7.4 Hz, 3H; H5) | null | [('m', [], '1H', 7.68, 7.6), ('m', [], '2H', 7.08, 7.02), ('q', ['0.9Hz'], '1H', 6.22, 6.22), ('qd', ['7.4Hz', '1.3Hz'], '2H', 2.8, 2.8), ('t', ['7.4Hz'], '3H', 1.32, 1.32)] | 9 | 6 | 9 |
10.1021_jacs.5b12081 | CCc1cc(=O)oc2cc(F)ccc12 | 15 | 15 | [0.12057839 0.11884766 0.21986197 0.18232422] | [0.2353491 0.11923828 0.88166032 0.15283203] | 19F NMR | 564 MHz | CD2Cl2 | -107.53--107.64 (m) | null | [([-107.53, -107.64], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.5b12081 | Cc1cc(=O)oc2cc(Br)ccc12 | 15 | 15 | [0.12085494 0.4390625 0.22428686 0.4890625 ] | [0.24198644 0.4390625 0.88276654 0.4734375 ] | 1H NMR | 400 MHz | CD2Cl2 | 7.51 (d, J = 2.0 Hz, 1H; H9), 7.50 (d, J = 8.7 Hz, 1H; H6), 7.44 (dd, J = 8.5, 1.8 Hz, 1H; H7), 6.27 (q, J = 1.3 Hz, 1H; H2), 2.41 (d, J = 1.3 Hz, 3H; H4) | null | [('d', ['2.0Hz'], '1H', 7.51, 7.51), ('d', ['8.7Hz'], '1H', 7.5, 7.5), ('dd', ['8.5Hz', '1.8Hz'], '1H', 7.44, 7.44), ('q', ['1.3Hz'], '1H', 6.27, 6.27), ('d', ['1.3Hz'], '3H', 2.41, 2.41)] | 7 | 5 | 7 |
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