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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_asia.201601681 | Fc1ccc2c3cc4c(Cl)cc(Cl)cc4oc-3nc2c1 | 10 | 10 | [0.16528161 0.66328129 0.38717598 0.72578129] | [0.14802163 0.75742193 0.84946742 0.91406257] | 19F NMR | 376 MHz | DMSO-d6 | -108.13 | null | [(-108.13, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | Fc1ccc2c3cc4cc(Br)ccc4oc-3nc2c1 | 11 | 11 | [0.17121905 0.16816407 0.39214686 0.22402345] | [0.14802163 0.25820314 0.85112439 0.44179689] | 1H NMR | 400 MHz | DMSO-d6 | 8.68 (s, 1H), 8.23 (s, 1H), 8.08 (t, J = 6.0 Hz, 1H), 7.90 (d, J = 8.0 Hz, 1H), 7.77 (d, J = 8.0 Hz, 1H), 7.37 (d, J = 8.0 Hz, 1H), 7.14-7.09 (m, 1H) | null | [('s', [], '1H', 8.68, 8.68), ('s', [], '1H', 8.23, 8.23), ('t', ['6.0Hz'], '1H', 8.08, 8.08), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.0Hz'], '1H', 7.77, 7.77), ('d', ['8.0Hz'], '1H', 7.37, 7.37), ('m', [], '1H', 7.14, 7.09)] | 7 | 7 | 7 |
10.1002_asia.201601681 | Fc1ccc2c3cc4cc(Br)ccc4oc-3nc2c1 | 11 | 11 | [0.17121905 0.16816407 0.39214686 0.22402345] | [0.14802163 0.25820314 0.85112439 0.44179689] | 13C NMR | 101 MHz | DMSO-d6 | 165.5, 164.3 (d, JCF = 235 Hz), 155.1 (d, JCF = 12 Hz), 150.4, 134.7, 132.0, 130.0 (d, JCF = 3.0 Hz), 125.6, 124.0 (d, JCF = 10 Hz), 121.7, 120.3, 119.9, 116.9, 110.1 (d, JCF = 24 Hz), 106.7 (d, JCF = 24 Hz) | null | [(165.5, None, None), (164.3, 'd', 235.0), (155.1, 'd', 12.0), (150.4, None, None), (134.7, None, None), (132.0, None, None), (130.0, 'd', 3.0), (125.6, None, None), (124.0, 'd', 10.0), (121.7, None, None), (120.3, None, None), (119.9, None, None), (116.9, None, None), (110.1, 'd', 24.0), (106.7, 'd', 24.0)] | 15 | 15 | 15 |
10.1002_asia.201601681 | Fc1ccc2c3cc4cc(Br)ccc4oc-3nc2c1 | 11 | 11 | [0.17121905 0.16816407 0.39214686 0.22402345] | [0.14802163 0.25820314 0.85112439 0.44179689] | 19F NMR | 376 MHz | DMSO-d6 | -108.97 | null | [(-108.97, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | Fc1ccc2oc3nc4cc(F)ccc4c-3cc2c1 | 11 | 11 | [0.17177137 0.50703129 0.3822051 0.56328128] | [0.14691699 0.59062503 0.84891508 0.80156253] | 1H NMR | 400 MHz | DMSO-d6 | 8.71 (s, 1H), 8.11-8.07 (m, 1H), 7.88-7.83 (m, 2H), 7.65-7.60 (m, 1H), 7.38-7.35 (m, 1H), 7.13-7.09 (m, 1H) | null | [('s', [], '1H', 8.71, 8.71), ('m', [], '1H', 8.11, 8.07), ('m', [], '2H', 7.88, 7.83), ('m', [], '1H', 7.65, 7.6), ('m', [], '1H', 7.38, 7.35), ('m', [], '1H', 7.13, 7.09)] | 7 | 7 | 7 |
10.1002_asia.201601681 | Fc1ccc2oc3nc4cc(F)ccc4c-3cc2c1 | 11 | 11 | [0.17177137 0.50703129 0.3822051 0.56328128] | [0.14691699 0.59062503 0.84891508 0.80156253] | 13C NMR | 101 MHz | DMSO-d6 | 165.7, 164.2 (d, JCF = 246 Hz), 158.7 (d, JCF = 243 Hz), 153.0 (d, JCF = 12 Hz), 147.6, 130.7 (d, JCF = 3.0 Hz), 125.5, 124.1 (d, JCF = 10 Hz), 120.8 (d, JCF = 10 Hz), 120.1 (d, JCF = 3.0 Hz), 119.7 (d, JCF = 8.4 Hz), 115.1 (d, JCF = 25 Hz), 110.1 (d, JCF = 24 Hz), 106.6 (d, JCF = 25 Hz) | null | [(165.7, None, None), (164.2, 'd', 246.0), (158.7, 'd', 243.0), (153.0, 'd', 12.0), (147.6, None, None), (130.7, 'd', 3.0), (125.5, None, None), (124.1, 'd', 10.0), (120.8, 'd', 10.0), (120.1, 'd', 3.0), (119.7, 'd', 8.4), (115.1, 'd', 25.0), (110.1, 'd', 24.0), (106.6, 'd', 25.0)] | 15 | 15 | 14 |
10.1002_asia.201601681 | Fc1ccc2oc3nc4cc(F)ccc4c-3cc2c1 | 11 | 11 | [0.17177137 0.50703129 0.3822051 0.56328128] | [0.14691699 0.59062503 0.84891508 0.80156253] | 19F NMR | 376 MHz | DMSO-d6 | -117.39,-109.04 | null | [(-117.39, None, None), (-109.04, None, None)] | 2 | 2 | 2 |
10.1002_chem.201202251 | O(C/C=C/c1cccc2ccccc12)C | 2 | 2 | [0.41199451 0.14472657 0.58488055 0.2107422 ] | [0.14508272 0.22148439 0.85381442 0.3433594 ] | 1H NMR | 400 MHz | CDCl3 | 8.13 (d, J = 7.8 Hz, 1H), 7.83 (d, J = 8.7 Hz, 1H), 7.76 (d, J = 8.1 Hz, 1H), 7.60 (d, J = 7.1 Hz, 1H), 7.51-7.34 (m, 3H), 6.33 (t, J = 5.8 Hz, 1H), 6.29 (t, J = 5.8 Hz, 1H), 4.18 (d, J = 5.8 Hz, 2H), 3.45 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 8.13, 8.13), ('d', ['8.7Hz'], '1H', 7.83, 7.83), ('d', ['8.1Hz'], '1H', 7.76, 7.76), ('d', ['7.1Hz'], '1H', 7.6, 7.6), ('m', [], '3H', 7.51, 7.34), ('t', ['5.8Hz'], '1H', 6.33, 6.33), ('t', ['5.8Hz'], '1H', 6.29, 6.29), ('d', ['5.8Hz'], '2H', 4.18, 4.18), ('s', [], '3H', 3.45, 3.45)] | 14 | 11 | 14 |
10.1002_chem.201202251 | O(C/C=C/c1cccc2ccccc12)C | 2 | 2 | [0.41199451 0.14472657 0.58488055 0.2107422 ] | [0.14508272 0.22148439 0.85381442 0.3433594 ] | 13C NMR | 100 MHz | CDCl3 | 134.5, 133.6, 131.2, 129.4, 129.2, 128.5, 128.0, 126.0, 125.7, 125.6, 123.9, 123.8, 73.2, 58.0 | null | [(134.5, None, None), (133.6, None, None), (131.2, None, None), (129.4, None, None), (129.2, None, None), (128.5, None, None), (128.0, None, None), (126.0, None, None), (125.7, None, None), (125.6, None, None), (123.9, None, None), (123.8, None, None), (73.2, None, None), (58.0, None, None)] | 14 | 14 | 14 |
10.1002_chem.201202251 | c1ccc(COC/C=C/c2cccc3ccccc23)cc1 | 2 | 2 | [0.41250002 0.37890629 0.583364 0.44531254] | [0.14508272 0.45390628 0.85381442 0.60234378] | 1H NMR | 400 MHz | CDCl3 | 8.24 (d, J = 7.8 Hz, 1H), 7.96 (d, J = 7.3 Hz, 1H), 7.89 (d, J = 8.2 Hz, 1H), 7.73 (d, J = 7.2 Hz, 1H), 7.68-7.38 (m, 8H), 6.50 (t, J = 5.9 Hz, 1H), 6.46 (t, J = 5.9 Hz, 1H), 4.76 (s, J = 13.6 Hz, 2H), 4.41 (dd, J = 5.9, 1.4 Hz, 2H) | null | [('d', ['7.8Hz'], '1H', 8.24, 8.24), ('d', ['7.3Hz'], '1H', 7.96, 7.96), ('d', ['8.2Hz'], '1H', 7.89, 7.89), ('d', ['7.2Hz'], '1H', 7.73, 7.73), ('m', [], '8H', 7.68, 7.38), ('t', ['5.9Hz'], '1H', 6.5, 6.5), ('t', ['5.9Hz'], '1H', 6.46, 6.46), ('s', ['13.6Hz'], '2H', 4.76, 4.76), ('dd', ['5.9Hz', '1.4Hz'], '2H', 4.41, ... | 18 | 14 | 18 |
10.1002_chem.201202251 | c1ccc(COC/C=C/c2cccc3ccccc23)cc1 | 2 | 2 | [0.41250002 0.37890629 0.583364 0.44531254] | [0.14508272 0.45390628 0.85381442 0.60234378] | 13C NMR | 100 MHz | CDCl3 | 138.4, 134.6, 133.7, 131.2, 129.6, 129.4, 128.6, 128.5 (2C), 128.1, 127.9 (2C), 127.8, 126.1, 125.8, 125.7, 124.0, 123.9, 72.3, 71.0 | null | [(138.4, None, None), (134.6, None, None), (133.7, None, None), (131.2, None, None), (129.6, None, None), (129.4, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (127.9, None, None), (127.8, None, None), (126.1, None, None), (125.8, None, None), (125.7, None, None), (124.0, None, None), (123... | 20 | 18 | 18 |
10.1002_chem.201202251 | O(C/C=C/CCC)C | 2 | 2 | [0.42210478 0.63437502 0.57527575 0.65312503] | [0.14457721 0.66250002 0.85431985 0.75937506] | 1H NMR | 400 MHz | CDCl3 | 5.69 (dt, J = 14.4, 6.6 Hz, 1H), 5.54 (dt, J = 14.0, 6.2 Hz, 1H), 3.86 (d, J = 6.2 Hz, 2H), 3.31 (s, 3H), 2.02 (q, J = 6.9 Hz, 2H), 1.45-1.36 (m, 2H), 0.90 (t, J = 7.4 Hz, 3H) | null | [('dt', ['14.4Hz', '6.6Hz'], '1H', 5.69, 5.69), ('dt', ['14.0Hz', '6.2Hz'], '1H', 5.54, 5.54), ('d', ['6.2Hz'], '2H', 3.86, 3.86), ('s', [], '3H', 3.31, 3.31), ('q', ['6.9Hz'], '2H', 2.02, 2.02), ('m', [], '2H', 1.45, 1.36), ('t', ['7.4Hz'], '3H', 0.9, 0.9)] | 14 | 7 | 14 |
10.1002_chem.201202251 | O(C/C=C/CCC)C | 2 | 2 | [0.42210478 0.63437502 0.57527575 0.65312503] | [0.14457721 0.66250002 0.85431985 0.75937506] | 13C NMR | 100 MHz | CDCl3 | 135.0, 125.9, 73.4, 57.5, 34.3, 22.6, 14.0 | null | [(135.0, None, None), (125.9, None, None), (73.4, None, None), (57.5, None, None), (34.3, None, None), (22.6, None, None), (14.0, None, None)] | 7 | 7 | 7 |
10.1002_chem.201202251 | CCCCCCCC/C=C/COC | 2 | 2 | [0.37003678 0.79531252 0.62582727 0.81406256] | [0.14533549 0.82265627 0.85330888 0.8664063 ] | 1H NMR | 400 MHz | CDCl3 | 5.68 (dt, J = 14.1, 6.6 Hz, 1H), 5.52 (dt, J = 15.3, 6.2 Hz, 1H), 3.84 (d, J = 6.2 Hz, 2H), 3.29 (s, 3H), 2.02 (q, J = 6.9 Hz, 2H), 1.46-1.20 (m, 12H), 0.86 (t, J = 6.8 Hz, 3H) | null | [('dt', ['14.1Hz', '6.6Hz'], '1H', 5.68, 5.68), ('dt', ['15.3Hz', '6.2Hz'], '1H', 5.52, 5.52), ('d', ['6.2Hz'], '2H', 3.84, 3.84), ('s', [], '3H', 3.29, 3.29), ('q', ['6.9Hz'], '2H', 2.02, 2.02), ('m', [], '12H', 1.46, 1.2), ('t', ['6.8Hz'], '3H', 0.86, 0.86)] | 24 | 12 | 24 |
10.1002_chem.201202251 | CCCCCCCC/C=C/COC | 2 | 2 | [0.37003678 0.79531252 0.62582727 0.81406256] | [0.14533549 0.82265627 0.85330888 0.8664063 ] | 13C NMR | 100 MHz | CDCl3 | 134.9, 126.0, 73.3, 57.5, 32.3, 31.8, 29.4, 29.2, 29.2, 29.1, 22.6, 14.0 | null | [(134.9, None, None), (126.0, None, None), (73.3, None, None), (57.5, None, None), (32.3, None, None), (31.8, None, None), (29.4, None, None), (29.2, None, None), (29.2, None, None), (29.1, None, None), (22.6, None, None), (14.0, None, None)] | 12 | 12 | 12 |
10.1002_chem.201202251 | c1ccc(COC/C=C/CCC)cc1 | 3 | 3 | [0.42311585 0.17148438 0.57375924 0.18945314] | [0.14508272 0.19921877 0.85482539 0.32031252] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.27 (m, 5H), 5.83 (dt, J = 14.4, 6.0 Hz, 1H), 5.72 (dt, J = 15.4, 6.1 Hz, 1H), 4.61 (s, 2H), 4.09 (d, J = 6.0 Hz, 2H), 2.16 (dd, J = 13.7, 6.7 Hz, 2H), 1.51-1.42 (m, 2H), 1.04 (t, J = 7.4 Hz, 3H) | null | [('m', [], '5H', 7.58, 7.27), ('dt', ['14.4Hz', '6.0Hz'], '1H', 5.83, 5.83), ('dt', ['15.4Hz', '6.1Hz'], '1H', 5.72, 5.72), ('s', [], '2H', 4.61, 4.61), ('d', ['6.0Hz'], '2H', 4.09, 4.09), ('dd', ['13.7Hz', '6.7Hz'], '2H', 2.16, 2.16), ('m', [], '2H', 1.51, 1.42), ('t', ['7.4Hz'], '3H', 1.04, 1.04)] | 18 | 10 | 18 |
10.1002_chem.201202251 | c1ccc(COC/C=C/CCC)cc1 | 3 | 3 | [0.42311585 0.17148438 0.57375924 0.18945314] | [0.14508272 0.19921877 0.85482539 0.32031252] | 13C NMR | 100 MHz | CDCl3 | 138.4, 134.5, 128.2 (2C), 127.6 (2C), 127.3, 126.3, 71.8, 70.8, 34.3, 22.1, 13.6 | null | [(138.4, None, None), (134.5, None, None), (128.2, None, None), (127.6, None, None), (127.3, None, None), (126.3, None, None), (71.8, None, None), (70.8, None, None), (34.3, None, None), (22.1, None, None), (13.6, None, None)] | 13 | 11 | 11 |
10.1002_chem.201202251 | O(C/C=C/COC)Cc1ccccc1 | 3 | 3 | [0.41907172 0.35332034 0.57780332 0.3732422 ] | [0.14508272 0.38261722 0.85381442 0.47812502] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.28 (m, 5H), 5.87-5.80 (m, 2H), 4.52 (s, 2H), 4.05 (d, J = 4.1 Hz, 2H), 3.94 (d, J = 4.0 Hz, 2H), 3.34 (s, 3H) | null | [('m', [], '5H', 7.43, 7.28), ('m', [], '2H', 5.87, 5.8), ('s', [], '2H', 4.52, 4.52), ('d', ['4.1Hz'], '2H', 4.05, 4.05), ('d', ['4.0Hz'], '2H', 3.94, 3.94), ('s', [], '3H', 3.34, 3.34)] | 16 | 9 | 16 |
10.1002_chem.201202251 | O(C/C=C/COC)Cc1ccccc1 | 3 | 3 | [0.41907172 0.35332034 0.57780332 0.3732422 ] | [0.14508272 0.38261722 0.85381442 0.47812502] | 13C NMR | 100 MHz | CDCl3 | 135.6, 127.0, 126.7, 125.8 (2C), 125.2 (2C), 125.0, 69.8, 69.5, 67.4, 55.3 | null | [(135.6, None, None), (127.0, None, None), (126.7, None, None), (125.8, None, None), (125.2, None, None), (125.0, None, None), (69.8, None, None), (69.5, None, None), (67.4, None, None), (55.3, None, None)] | 12 | 10 | 10 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)nc1C | 1 | 1 | [0.15133554 0.14970704 0.29935717 0.26210939] | [0.1474693 0.27890627 0.85001971 0.37578128] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 6.90 Hz, 2H), 7.58 (s, 1H), 7.58-7.43 (m, 8H), 2.64 (s, 3H), 2.02 (s, 3H) | null | [('d', ['6.90Hz'], '2H', 8.04, 8.04), ('s', [], '1H', 7.58, 7.58), ('m', [], '8H', 7.58, 7.43), ('s', [], '3H', 2.64, 2.64), ('s', [], '3H', 2.02, 2.02)] | 17 | 9 | 17 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)nc1C | 1 | 1 | [0.15133554 0.14970704 0.29935717 0.26210939] | [0.1474693 0.27890627 0.85001971 0.37578128] | 13C NMR | 100 MHz | CDCl3 | 206.3, 157.0, 154.0, 147.3, 138.8, 138.3, 134.4, 129.3, 129.0, 128.9, 128.8, 128.5, 127.1, 118.5, 32.0, 23.0 | null | [(206.3, None, None), (157.0, None, None), (154.0, None, None), (147.3, None, None), (138.8, None, None), (138.3, None, None), (134.4, None, None), (129.3, None, None), (129.0, None, None), (128.9, None, None), (128.8, None, None), (128.5, None, None), (127.1, None, None), (118.5, None, None), (32.0, None, None), (23.0... | 20 | 16 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(C)cc2)nc1C | 1 | 1 | [0.15105939 0.44609378 0.32144995 0.55859379] | [0.14691699 0.57500003 0.84836274 0.70078131] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 8.20 Hz, 2H), 7.55 (s, 1H), 7.50-7.44 (m, 3H), 7.43-7.39 (m, 2H), 7.29 (d, J = 8.00 Hz, 2H), 2.62 (s, 3H), 2.41 (s, 3H), 2.00 (s, 3H) | null | [('d', ['8.20Hz'], '2H', 7.94, 7.94), ('s', [], '1H', 7.55, 7.55), ('m', [], '3H', 7.5, 7.44), ('m', [], '2H', 7.43, 7.39), ('d', ['8.00Hz'], '2H', 7.29, 7.29), ('s', [], '3H', 2.62, 2.62), ('s', [], '3H', 2.41, 2.41), ('s', [], '3H', 2.0, 2.0)] | 19 | 9 | 19 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(C)cc2)nc1C | 1 | 1 | [0.15105939 0.44609378 0.32144995 0.55859379] | [0.14691699 0.57500003 0.84836274 0.70078131] | 13C NMR | 100 MHz | CDCl3 | 206.3, 157.0, 154.0, 147.3, 139.4, 138.5, 135.9, 134.2, 129.5, 128.98, 128.92, 128.5, 127.0, 118.2, 32.1, 23.0, 21.3 | null | [(206.3, None, None), (157.0, None, None), (154.0, None, None), (147.3, None, None), (139.4, None, None), (138.5, None, None), (135.9, None, None), (134.2, None, None), (129.5, None, None), (128.98, None, None), (128.92, None, None), (128.5, None, None), (127.0, None, None), (118.2, None, None), (32.1, None, None), (23... | 21 | 17 | 17 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)nc1C | 1 | 2 | [0.14995474 0.77070317 0.34326659 0.90156254] | [0.1474693 0.09296876 0.85001971 0.21777346] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 7.50 Hz, 2H), 7.56 (s, 1H), 7.53-7.45 (m, 5H), 7.42 (m, 2H), 2.64 (s, 3H), 2.01 (s, 3H), 1.36 (s, 9H) | null | [('d', ['7.50Hz'], '2H', 7.96, 7.96), ('s', [], '1H', 7.56, 7.56), ('m', [], '5H', 7.53, 7.45), ('m', [], '2H', 7.42, 7.42), ('s', [], '3H', 2.64, 2.64), ('s', [], '3H', 2.01, 2.01), ('s', [], '9H', 1.36, 1.36)] | 25 | 9 | 25 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)nc1C | 1 | 2 | [0.14995474 0.77070317 0.34326659 0.90156254] | [0.1474693 0.09296876 0.85001971 0.21777346] | 13C NMR | 100 MHz | CDCl3 | 206.4, 157.1, 154.0, 152.5, 147.2, 138.5, 136.0, 134.1, 129.0, 128.9, 128.5, 126.8, 125.7, 118.3, 34.7, 32.1, 31.3, 23.1 | null | [(206.4, None, None), (157.1, None, None), (154.0, None, None), (152.5, None, None), (147.2, None, None), (138.5, None, None), (136.0, None, None), (134.1, None, None), (129.0, None, None), (128.9, None, None), (128.5, None, None), (126.8, None, None), (125.7, None, None), (118.3, None, None), (34.7, None, None), (32.1... | 24 | 18 | 18 |
10.1039_c7ob02490h | COc1ccc(-c2cc(-c3ccccc3)c(C(C)=O)c(C)n2)cc1 | 2 | 2 | [0.15105939 0.28671877 0.34216193 0.40390627] | [0.14691699 0.41796879 0.84836274 0.54140626] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 7.70 Hz, 2H), 7.53 (s, 1H), 7.44 (m, 5H), 7.01 (d, J = 7.70 Hz, 2H), 3.87 (s, 3H), 2.64 (s, 3H), 2.00 (s, 3H) | null | [('d', ['7.70Hz'], '2H', 8.02, 8.02), ('s', [], '1H', 7.53, 7.53), ('m', [], '5H', 7.44, 7.44), ('d', ['7.70Hz'], '2H', 7.01, 7.01), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 2.64, 2.64), ('s', [], '3H', 2.0, 2.0)] | 19 | 9 | 19 |
10.1039_c7ob02490h | COc1ccc(-c2cc(-c3ccccc3)c(C(C)=O)c(C)n2)cc1 | 2 | 2 | [0.15105939 0.28671877 0.34216193 0.40390627] | [0.14691699 0.41796879 0.84836274 0.54140626] | 13C NMR | 100 MHz | CDCl3 | 206.4, 160.8, 156.6, 153.9, 147.3, 138.5, 133.8, 131.3, 129.0, 128.9, 128.5, 128.4, 117.7, 114.15, 55.4, 32.1, 23.0 | null | [(206.4, None, None), (160.8, None, None), (156.6, None, None), (153.9, None, None), (147.3, None, None), (138.5, None, None), (133.8, None, None), (131.3, None, None), (129.0, None, None), (128.9, None, None), (128.5, None, None), (128.4, None, None), (117.7, None, None), (114.15, None, None), (55.4, None, None), (32.... | 21 | 17 | 17 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1C | 2 | 2 | [0.15133554 0.61015628 0.33442946 0.72734378] | [0.14802163 0.74062501 0.84836274 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 8.03-7.96 (m, 2H), 7.55 (s, 1H), 7.51-7.45 (m, 4H), 7.45-7.43 (m, 1H), 7.41-7.39 (m, 2H), 2.62 (s, 3H), 2.01 (s, 3H) | null | [('m', [], '2H', 8.03, 7.96), ('s', [], '1H', 7.55, 7.55), ('m', [], '4H', 7.51, 7.45), ('m', [], '1H', 7.45, 7.43), ('m', [], '2H', 7.41, 7.39), ('s', [], '3H', 2.62, 2.62), ('s', [], '3H', 2.01, 2.01)] | 16 | 8 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1C | 2 | 2 | [0.15133554 0.61015628 0.33442946 0.72734378] | [0.14802163 0.74062501 0.84836274 0.86718757] | 13C NMR | 100 MHz | CDCl3 | 206.1, 155.6, 154.2, 147.4, 138.2, 137.1, 135.5, 134.7, 129.1, 129.0, 128.9, 128.5, 128.4, 118.3, 32.0, 23.0 | null | [(206.1, None, None), (155.6, None, None), (154.2, None, None), (147.4, None, None), (138.2, None, None), (137.1, None, None), (135.5, None, None), (134.7, None, None), (129.1, None, None), (129.0, None, None), (128.9, None, None), (128.5, None, None), (128.4, None, None), (118.3, None, None), (32.0, None, None), (23.0... | 20 | 16 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1C | 3 | 3 | [0.15188787 0.11992189 0.33581025 0.23652344] | [0.1474693 0.25039064 0.84781045 0.37578128] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 8.50 Hz, 2H), 7.61 (d, J = 8.50 Hz, 2H), 7.55 (s, 1H), 7.50-7.45 (m, 3H), 7.42-7.40 (m, 2H), 2.62 (s, 3H), 2.01 (s, 3H) | null | [('d', ['8.50Hz'], '2H', 7.94, 7.94), ('d', ['8.50Hz'], '2H', 7.61, 7.61), ('s', [], '1H', 7.55, 7.55), ('m', [], '3H', 7.5, 7.45), ('m', [], '2H', 7.42, 7.4), ('s', [], '3H', 2.62, 2.62), ('s', [], '3H', 2.01, 2.01)] | 16 | 8 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1C | 3 | 3 | [0.15188787 0.11992189 0.33581025 0.23652344] | [0.1474693 0.25039064 0.84781045 0.37578128] | 13C NMR | 100 MHz | CDCl3 | 206.1, 155.7, 154.3, 147.4, 138.1, 137.6, 134.8, 131.9, 129.09, 129.06, 128.7, 128.5, 123.9, 118.3, 32.0, 23.0 | null | [(206.1, None, None), (155.7, None, None), (154.3, None, None), (147.4, None, None), (138.1, None, None), (137.6, None, None), (134.8, None, None), (131.9, None, None), (129.09, None, None), (129.06, None, None), (128.7, None, None), (128.5, None, None), (123.9, None, None), (118.3, None, None), (32.0, None, None), (23... | 20 | 16 | 16 |
10.1039_c7ob02490h | COc1cccc(-c2cc(-c3ccccc3)c(C(C)=O)c(C)n2)c1 | 3 | 3 | [0.15105939 0.44609378 0.32807778 0.55859379] | [0.14691699 0.57500003 0.84836274 0.70000003] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.61 (m, 1H), 7.61-7.57 (m, 1H), 7.56 (s, 1H), 7.49-7.44 (m, 3H), 7.43-7.36 (m, 3H), 6.99 (d, J = 8.20 Hz, 1H), 3.90 (s, 3H), 2.63 (s, 3H), 2.01 (s, 3H) | null | [('m', [], '1H', 7.65, 7.61), ('m', [], '1H', 7.61, 7.57), ('s', [], '1H', 7.56, 7.56), ('m', [], '3H', 7.49, 7.44), ('m', [], '3H', 7.43, 7.36), ('d', ['8.20Hz'], '1H', 6.99, 6.99), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 2.63, 2.63), ('s', [], '3H', 2.01, 2.01)] | 19 | 11 | 19 |
10.1039_c7ob02490h | COc1cccc(-c2cc(-c3ccccc3)c(C(C)=O)c(C)n2)c1 | 3 | 3 | [0.15105939 0.44609378 0.32807778 0.55859379] | [0.14691699 0.57500003 0.84836274 0.70000003] | 13C NMR | 100 MHz | CDCl3 | 206.2, 160.1, 156.8, 154.0, 147.3, 140.2, 138.3, 134.6, 129.8, 129.0, 128.5, 119.5, 118.7, 115.3, 112.5, 55.4, 32.1, 23.0 | null | [(206.2, None, None), (160.1, None, None), (156.8, None, None), (154.0, None, None), (147.3, None, None), (140.2, None, None), (138.3, None, None), (134.6, None, None), (129.8, None, None), (129.0, None, None), (128.5, None, None), (119.5, None, None), (118.7, None, None), (115.3, None, None), (112.5, None, None), (55.... | 21 | 19 | 18 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2cccc(Br)c2)nc1C | 3 | 3 | [0.15188787 0.77031253 0.33525794 0.88281257] | [0.14857395 0.89921878 0.85001971 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 8.21 (t, J = 1.80 Hz, 1H), 7.97 (dd, J = 7.80, 1.20 Hz, 1H), 7.59-7.54 (m, 2H), 7.49-7.47 (m, 3H), 7.47-7.42 (m, 2H), 7.35 (t, J = 7.90 Hz, 1H), 2.63 (s, 3H), 2.02 (s, 3H) | null | [('t', ['1.80Hz'], '1H', 8.21, 8.21), ('dd', ['7.80Hz', '1.20Hz'], '1H', 7.97, 7.97), ('m', [], '2H', 7.59, 7.54), ('m', [], '3H', 7.49, 7.47), ('m', [], '2H', 7.47, 7.42), ('t', ['7.90Hz'], '1H', 7.35, 7.35), ('s', [], '3H', 2.63, 2.63), ('s', [], '3H', 2.02, 2.02)] | 16 | 10 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2cccc(Br)c2)nc1C | 3 | 3 | [0.15188787 0.77031253 0.33525794 0.88281257] | [0.14857395 0.89921878 0.85001971 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 206.0, 155.2, 154.3, 147.6, 140.6, 138.0, 135.0, 132.3, 130.3, 130.2, 129.2, 129.1, 128.5, 125.7, 123.1, 118.7, 32.0, 23.0 | null | [(206.0, None, None), (155.2, None, None), (154.3, None, None), (147.6, None, None), (140.6, None, None), (138.0, None, None), (135.0, None, None), (132.3, None, None), (130.3, None, None), (130.2, None, None), (129.2, None, None), (129.1, None, None), (128.5, None, None), (125.7, None, None), (123.1, None, None), (118... | 20 | 18 | 18 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccccc2C)nc1C | 4 | 4 | [0.15133554 0.26054689 0.29935717 0.37382815] | [0.1474693 0.38945315 0.84836274 0.5152344 ] | 1H NMR | 400 MHz | CDCl3 | 8.25 (d, J = 8.60 Hz, 2H), 8.06 (d, J = 8.50 Hz, 2H), 7.64 (s, 1H), 7.50-7.49 (m, 3H), 7.44-7.38 (m, 2H), 3.10 (s, 3H), 2.64 (s, 3H), 2.03 (s, 3H) | null | [('d', ['8.60Hz'], '2H', 8.25, 8.25), ('d', ['8.50Hz'], '2H', 8.06, 8.06), ('s', [], '1H', 7.64, 7.64), ('m', [], '3H', 7.5, 7.49), ('m', [], '2H', 7.44, 7.38), ('s', [], '3H', 3.1, 3.1), ('s', [], '3H', 2.64, 2.64), ('s', [], '3H', 2.03, 2.03)] | 19 | 11 | 19 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccccc2C)nc1C | 4 | 4 | [0.15133554 0.26054689 0.29935717 0.37382815] | [0.1474693 0.38945315 0.84836274 0.5152344 ] | 13C NMR | 100 MHz | CDCl3 | 205.8, 154.7, 154.6, 147.6, 143.9, 140.8, 137.8, 135.6, 133.6, 130.1, 129.3, 129.1, 128.5, 128.0, 127.9, 119.2, 44.6, 32.0, 23.0 | null | [(205.8, None, None), (154.7, None, None), (154.6, None, None), (147.6, None, None), (143.9, None, None), (140.8, None, None), (137.8, None, None), (135.6, None, None), (133.6, None, None), (130.1, None, None), (129.3, None, None), (129.1, None, None), (128.5, None, None), (128.0, None, None), (127.9, None, None), (119... | 21 | 19 | 19 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccccc2Cl)nc1C | 4 | 4 | [0.1516117 0.58281253 0.299081 0.69921882] | [0.14857395 0.71406254 0.84781045 0.81171879] | 1H NMR | 400 MHz | CDCl3 | 7.64 (dd, J = 7.40, 1.9 Hz, 1H), 7.54 (s, 1H), 7.50-7.34 (m, 8H), 2.63 (s, 3H), 2.05 (s, 3H) | null | [('dd', ['7.40Hz', '1.9Hz'], '1H', 7.64, 7.64), ('s', [], '1H', 7.54, 7.54), ('m', [], '8H', 7.5, 7.34), ('s', [], '3H', 2.63, 2.63), ('s', [], '3H', 2.05, 2.05)] | 16 | 10 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccccc2Cl)nc1C | 4 | 4 | [0.1516117 0.58281253 0.299081 0.69921882] | [0.14857395 0.71406254 0.84781045 0.81171879] | 13C NMR | 100 MHz | CDCl3 | 206.2, 156.3, 153.9, 146.3, 138.6, 137.9, 134.7, 132.2, 131.6, 130.2, 129.8, 129.04, 129.00, 128.6, 127.1, 122.9, 32.0, 22.8 | null | [(206.2, None, None), (156.3, None, None), (153.9, None, None), (146.3, None, None), (138.6, None, None), (137.9, None, None), (134.7, None, None), (132.2, None, None), (131.6, None, None), (130.2, None, None), (129.8, None, None), (129.04, None, None), (129.0, None, None), (128.6, None, None), (127.1, None, None), (12... | 20 | 18 | 18 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(Cl)c(Cl)c2)nc1C | 5 | 5 | [0.15105939 0.09355469 0.33387714 0.22617188] | [0.1474693 0.24140626 0.84836274 0.36718754] | 1H NMR | 400 MHz | CDCl3 | 8.19 (d, J = 2.00 Hz, 1H), 7.90 (dd, J = 8.40, 2.10 Hz, 1H), 7.57-7.53 (m, 2H), 7.49-7.47 (m, 3H), 7.42-7.39 (m 2H), 2.63 (s, 3H), 2.02 (s, 3H) | null | [('d', ['2.00Hz'], '1H', 8.19, 8.19), ('dd', ['8.40Hz', '2.10Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.57, 7.53), ('m', [], '3H', 7.49, 7.47), ('m', [], '2H', 7.42, 7.39), ('s', [], '3H', 2.63, 2.63), ('s', [], '3H', 2.02, 2.02)] | 15 | 9 | 15 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc(Cl)c(Cl)c2)nc1C | 5 | 5 | [0.15105939 0.09355469 0.33387714 0.22617188] | [0.1474693 0.24140626 0.84836274 0.36718754] | 13C NMR | 100 MHz | CDCl3 | 204.7, 156.7, 154.3, 143.6, 138.4, 135.5, 135.2, 134.7, 133.1, 132.0, 129.9, 129.5, 128.8, 127.4, 127.1, 119.2, 31.7, 23.3 | null | [(204.7, None, None), (156.7, None, None), (154.3, None, None), (143.6, None, None), (138.4, None, None), (135.5, None, None), (135.2, None, None), (134.7, None, None), (133.1, None, None), (132.0, None, None), (129.9, None, None), (129.5, None, None), (128.8, None, None), (127.4, None, None), (127.1, None, None), (119... | 20 | 18 | 18 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc3ccccc3c2)nc1C | 5 | 5 | [0.15105939 0.43671876 0.34299042 0.54921876] | [0.14802163 0.56484376 0.84836274 0.69140632] | 1H NMR | 400 MHz | CDCl3 | 8.53 (s, 1H), 8.19 (dd, J = 8.60, 1.40 Hz, 1H), 7.97-7.92 (m, 2H), 7.89-7.86 (m, 1H), 7.73 (s, 1H), 7.53-7.44 (m, 7H), 2.68 (s, 3H), 2.03 (s, 3H) | null | [('s', [], '1H', 8.53, 8.53), ('dd', ['8.60Hz', '1.40Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 7.97, 7.92), ('m', [], '1H', 7.89, 7.86), ('s', [], '1H', 7.73, 7.73), ('m', [], '7H', 7.53, 7.44), ('s', [], '3H', 2.68, 2.68), ('s', [], '3H', 2.03, 2.03)] | 19 | 13 | 19 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2ccc3ccccc3c2)nc1C | 5 | 5 | [0.15105939 0.43671876 0.34299042 0.54921876] | [0.14802163 0.56484376 0.84836274 0.69140632] | 13C NMR | 100 MHz | CDCl3 | 206.4, 156.8, 154.2, 147.3, 138.3, 136.0, 134.4, 133.7, 133.4, 129.0, 128.8, 128.50, 128.48, 127.7, 126.7, 126.3, 124.6, 124.5, 118.9, 118.8, 32.1, 23.1 | null | [(206.4, None, None), (156.8, None, None), (154.2, None, None), (147.3, None, None), (138.3, None, None), (136.0, None, None), (134.4, None, None), (133.7, None, None), (133.4, None, None), (129.0, None, None), (128.8, None, None), (128.5, None, None), (128.48, None, None), (127.7, None, None), (126.7, None, None), (12... | 24 | 22 | 22 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2cccs2)nc1C | 5 | 5 | [0.15078323 0.76328131 0.29687175 0.87109382] | [0.20767213 0.88906251 0.80859575 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 7.67 (s, 1H), 7.41 (m, 7H), 7.13 (s, 1H), 2.59 (s, 3H), 1.98 (s, 3H) | null | [('s', [], '1H', 7.67, 7.67), ('m', [], '7H', 7.41, 7.41), ('s', [], '1H', 7.13, 7.13), ('s', [], '3H', 2.59, 2.59), ('s', [], '3H', 1.98, 1.98)] | 15 | 9 | 15 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2)cc(-c2cccs2)nc1C | 5 | 5 | [0.15078323 0.76328131 0.29687175 0.87109382] | [0.20767213 0.88906251 0.80859575 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 205.9, 154.2, 152.0, 147.3, 144.1, 138.1, 134.2, 129.03, 129.00, 128.4, 128.2, 128.1, 125.3, 116.7, 32.0, 22.8 | null | [(205.9, None, None), (154.2, None, None), (152.0, None, None), (147.3, None, None), (144.1, None, None), (138.1, None, None), (134.2, None, None), (129.03, None, None), (129.0, None, None), (128.4, None, None), (128.2, None, None), (128.1, None, None), (125.3, None, None), (116.7, None, None), (32.0, None, None), (22.... | 18 | 16 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccccc2)nc1C | 6 | 6 | [0.15133554 0.23359376 0.29880486 0.38085941] | [0.14691699 0.39921878 0.84836274 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 6.90 Hz, 2H), 7.59 (s, 1H), 7.48 (m, 5H), 7.35 (d, J = 7.60 Hz, 2H), 2.65 (s, 3H), 2.03 (s, 3H), 1.36 (s, 9H) | null | [('d', ['6.90Hz'], '2H', 8.04, 8.04), ('s', [], '1H', 7.59, 7.59), ('m', [], '5H', 7.48, 7.48), ('d', ['7.60Hz'], '2H', 7.35, 7.35), ('s', [], '3H', 2.65, 2.65), ('s', [], '3H', 2.03, 2.03), ('s', [], '9H', 1.36, 1.36)] | 25 | 9 | 25 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccccc2)nc1C | 6 | 6 | [0.15133554 0.23359376 0.29880486 0.38085941] | [0.14691699 0.39921878 0.84836274 0.52421878] | 13C NMR | 100 MHz | CDCl3 | 206.6, 156.9, 153.9, 152.3, 147.3, 138.9, 135.3, 134.4, 129.2, 128.7, 128.2, 127.1, 125.9, 118.6, 34.7, 32.1, 31.3, 23.0 | null | [(206.6, None, None), (156.9, None, None), (153.9, None, None), (152.3, None, None), (147.3, None, None), (138.9, None, None), (135.3, None, None), (134.4, None, None), (129.2, None, None), (128.7, None, None), (128.2, None, None), (127.1, None, None), (125.9, None, None), (118.6, None, None), (34.7, None, None), (32.1... | 24 | 18 | 18 |
10.1039_c7ob02490h | COc1ccc(-c2cc(-c3ccccc3)nc(C)c2C(C)=O)cc1 | 6 | 6 | [0.15105939 0.59062503 0.299081 0.72890626] | [0.14691699 0.74062501 0.84836274 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 6.00 Hz, 2H), 7.57 (s, 1H), 7.49 (d, J = 6.50 Hz, 3H), 7.36 (d, J = 7.20 Hz, 2H), 7.00 (d, J = 7.1 Hz, 2H), 3.87 (s, 3H), 2.66 (s, 3H), 2.04 (s, 3H) | null | [('d', ['6.00Hz'], '2H', 8.04, 8.04), ('s', [], '1H', 7.57, 7.57), ('d', ['6.50Hz'], '3H', 7.49, 7.49), ('d', ['7.20Hz'], '2H', 7.36, 7.36), ('d', ['7.1Hz'], '2H', 7.0, 7.0), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 2.66, 2.66), ('s', [], '3H', 2.04, 2.04)] | 19 | 9 | 19 |
10.1039_c7ob02490h | COc1ccc(-c2cc(-c3ccccc3)nc(C)c2C(C)=O)cc1 | 6 | 6 | [0.15105939 0.59062503 0.299081 0.72890626] | [0.14691699 0.74062501 0.84836274 0.86718757] | 13C NMR | 100 MHz | CDCl3 | 206.6, 160.3, 156.9, 153.9, 147.0, 138.7, 134.4, 130.4, 129.8, 129.3, 128.8, 127.1, 118.6, 114.46, 55.4, 32.0, 22.9 | null | [(206.6, None, None), (160.3, None, None), (156.9, None, None), (153.9, None, None), (147.0, None, None), (138.7, None, None), (134.4, None, None), (130.4, None, None), (129.8, None, None), (129.3, None, None), (128.8, None, None), (127.1, None, None), (118.6, None, None), (114.46, None, None), (55.4, None, None), (32.... | 21 | 17 | 17 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1C | 7 | 7 | [0.15133554 0.12148438 0.29935717 0.25468751] | [0.14802163 0.26953127 0.84725811 0.36718754] | 1H NMR | 400 MHz | CDCl3 | 8.05-8.00 (m, 2H), 7.53 (s, 1H), 7.51-7.42 (m, 5H), 7.38-7.34 (m, 2H), 2.62 (s, 3H), 2.06 (s, 3H) | null | [('m', [], '2H', 8.05, 8.0), ('s', [], '1H', 7.53, 7.53), ('m', [], '5H', 7.51, 7.42), ('m', [], '2H', 7.38, 7.34), ('s', [], '3H', 2.62, 2.62), ('s', [], '3H', 2.06, 2.06)] | 16 | 8 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1C | 7 | 7 | [0.15133554 0.12148438 0.29935717 0.25468751] | [0.14802163 0.26953127 0.84725811 0.36718754] | 13C NMR | 100 MHz | CDCl3 | 206.0, 157.1, 154.1, 145.9, 138.5, 136.7, 135.3, 134.3, 129.8, 129.4, 129.3, 128.8, 127.1, 118.3, 32.2, 23.0 | null | [(206.0, None, None), (157.1, None, None), (154.1, None, None), (145.9, None, None), (138.5, None, None), (136.7, None, None), (135.3, None, None), (134.3, None, None), (129.8, None, None), (129.4, None, None), (129.3, None, None), (128.8, None, None), (127.1, None, None), (118.3, None, None), (32.2, None, None), (23.0... | 20 | 16 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccc(Br)cc2)cc(-c2ccccc2)nc1C | 7 | 7 | [0.15105939 0.43671876 0.299081 0.56953129] | [0.1474693 0.58437501 0.84836274 0.70937501] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 6.60 Hz, 2H), 7.62 (d, J = 7.30 Hz, 2H), 7.54 (s, 1H), 7.49 (d, J = 7.60 Hz, 3H), 7.30 (d, J = 7.40 Hz, 2H), 2.66 (s, 3H), 2.07 (s, 3H) | null | [('d', ['6.60Hz'], '2H', 8.04, 8.04), ('d', ['7.30Hz'], '2H', 7.62, 7.62), ('s', [], '1H', 7.54, 7.54), ('d', ['7.60Hz'], '3H', 7.49, 7.49), ('d', ['7.40Hz'], '2H', 7.3, 7.3), ('s', [], '3H', 2.66, 2.66), ('s', [], '3H', 2.07, 2.07)] | 16 | 8 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccc(Br)cc2)cc(-c2ccccc2)nc1C | 7 | 7 | [0.15105939 0.43671876 0.299081 0.56953129] | [0.1474693 0.58437501 0.84836274 0.70937501] | 13C NMR | 100 MHz | CDCl3 | 205.9, 157.1, 154.2, 146.1, 138.4, 137.1, 134.3, 132.3, 130.1, 129.5, 128.8, 127.2, 123.6, 118.4, 32.2, 22.9 | null | [(205.9, None, None), (157.1, None, None), (154.2, None, None), (146.1, None, None), (138.4, None, None), (137.1, None, None), (134.3, None, None), (132.3, None, None), (130.1, None, None), (129.5, None, None), (128.8, None, None), (127.2, None, None), (123.6, None, None), (118.4, None, None), (32.2, None, None), (22.9... | 20 | 16 | 16 |
10.1039_c7ob02490h | [N+](=O)([O-])c1ccc(-c2cc(-c3ccccc3)nc(C)c2C(C)=O)cc1 | 7 | 8 | [0.15105939 0.77812503 0.299081 0.91250001] | [0.14691699 0.09335938 0.84836274 0.21875002] | 1H NMR | 400 MHz | CDCl3 | 8.35 (d, J = 7.60 Hz, 2H), 8.05 (d, J = 6.60 Hz, 2H), 7.61 (d, J = 7.7 Hz, 2H), 7.56 (s, 1H), 7.50 (d, J = 7.30 Hz, 3H), 2.68 (s, 3H), 2.10 (s, 3H) | null | [('d', ['7.60Hz'], '2H', 8.35, 8.35), ('d', ['6.60Hz'], '2H', 8.05, 8.05), ('d', ['7.7Hz'], '2H', 7.61, 7.61), ('s', [], '1H', 7.56, 7.56), ('d', ['7.30Hz'], '3H', 7.5, 7.5), ('s', [], '3H', 2.68, 2.68), ('s', [], '3H', 2.1, 2.1)] | 16 | 8 | 16 |
10.1039_c7ob02490h | [N+](=O)([O-])c1ccc(-c2cc(-c3ccccc3)nc(C)c2C(C)=O)cc1 | 7 | 8 | [0.15105939 0.77812503 0.299081 0.91250001] | [0.14691699 0.09335938 0.84836274 0.21875002] | 13C NMR | 100 MHz | CDCl3 | 205.3, 157.4, 154.4, 148.1, 144.74, 144.71, 138.2, 134.2, 129.7, 129.6, 128.9, 127.1, 124.2, 118.0, 32.4, 23.1 | null | [(205.3, None, None), (157.4, None, None), (154.4, None, None), (148.1, None, None), (144.74, None, None), (144.71, None, None), (138.2, None, None), (134.2, None, None), (129.7, None, None), (129.6, None, None), (128.9, None, None), (127.1, None, None), (124.2, None, None), (118.0, None, None), (32.4, None, None), (23... | 20 | 16 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccc(N(C)C)cc2)cc(-c2ccccc2)nc1C | 8 | 8 | [0.15105939 0.28476565 0.29935717 0.42265628] | [0.14691699 0.43671876 0.84836274 0.56171879] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 7.1 Hz, 2H), 7.56 (s, 1H), 7.50-7.41 (m, 3H), 7.30 (d, J = 8.80 Hz, 2H), 6.77 (d, J = 8.80 Hz, 2H), 3.03 (s, 6H), 2.61 (s, 3H), 2.06 (s, 3H) | null | [('d', ['7.1Hz'], '2H', 8.02, 8.02), ('s', [], '1H', 7.56, 7.56), ('m', [], '3H', 7.5, 7.41), ('d', ['8.80Hz'], '2H', 7.3, 7.3), ('d', ['8.80Hz'], '2H', 6.77, 6.77), ('s', [], '6H', 3.03, 3.03), ('s', [], '3H', 2.61, 2.61), ('s', [], '3H', 2.06, 2.06)] | 22 | 9 | 22 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccc(N(C)C)cc2)cc(-c2ccccc2)nc1C | 8 | 8 | [0.15105939 0.28476565 0.29935717 0.42265628] | [0.14691699 0.43671876 0.84836274 0.56171879] | 13C NMR | 100 MHz | CDCl3 | 207.2, 156.8, 153.9, 150.8, 147.6, 139.1, 134.0, 129.4, 129.1, 128.7, 127.1, 125.4, 118.4, 112.3, 40.2, 31.9, 23.0 | null | [(207.2, None, None), (156.8, None, None), (153.9, None, None), (150.8, None, None), (147.6, None, None), (139.1, None, None), (134.0, None, None), (129.4, None, None), (129.1, None, None), (128.7, None, None), (127.1, None, None), (125.4, None, None), (118.4, None, None), (112.3, None, None), (40.2, None, None), (31.9... | 22 | 17 | 17 |
10.1039_c7ob02490h | CC(=O)c1c(-c2cccc(C)c2)cc(-c2ccccc2)nc1C | 8 | 8 | [0.1516117 0.63125001 0.29935717 0.74375006] | [0.1474693 0.76015626 0.84781045 0.88515626] | 13C NMR | 100 MHz | CDCl3 | 206.2, 156.9, 154.0, 147.5, 138.8, 138.7, 138.3, 134.4, 129.7, 129.3, 129.1, 128.9, 128.8, 127.1, 125.6, 118.6, 32.0, 23.0, 21.4 | null | [(206.2, None, None), (156.9, None, None), (154.0, None, None), (147.5, None, None), (138.8, None, None), (138.7, None, None), (138.3, None, None), (134.4, None, None), (129.7, None, None), (129.3, None, None), (129.1, None, None), (128.9, None, None), (128.8, None, None), (127.1, None, None), (125.6, None, None), (118... | 21 | 19 | 19 |
10.1039_c7ob02490h | COc1cccc(-c2cc(-c3ccccc3)nc(C)c2C(C)=O)c1 | 9 | 9 | [0.15105939 0.12050782 0.29880486 0.23632814] | [0.14802163 0.25058596 0.84836274 0.3759766 ] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.01 (m, 2H), 7.58 (s, 1H), 7.51-7.42 (m, 3H), 7.39-7.34 (m, 1H), 7.01-6.93 (m, 3H), 3.84 (s, 3H), 2.63 (s, 3H), 2.05 (s, 3H) | null | [('m', [], '2H', 8.06, 8.01), ('s', [], '1H', 7.58, 7.58), ('m', [], '3H', 7.51, 7.42), ('m', [], '1H', 7.39, 7.34), ('m', [], '3H', 7.01, 6.93), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 2.63, 2.63), ('s', [], '3H', 2.05, 2.05)] | 19 | 11 | 19 |
10.1039_c7ob02490h | COc1cccc(-c2cc(-c3ccccc3)nc(C)c2C(C)=O)c1 | 9 | 9 | [0.15105939 0.12050782 0.29880486 0.23632814] | [0.14802163 0.25058596 0.84836274 0.3759766 ] | 13C NMR | 100 MHz | CDCl3 | 206.2, 159.9, 157.0, 154.0, 147.2, 139.7, 138.7, 134.4, 130.1, 129.3, 128.8, 127.1, 120.9, 118.4, 114.7, 113.9, 55.4, 32.1, 23.0 | null | [(206.2, None, None), (159.9, None, None), (157.0, None, None), (154.0, None, None), (147.2, None, None), (139.7, None, None), (138.7, None, None), (134.4, None, None), (130.1, None, None), (129.3, None, None), (128.8, None, None), (127.1, None, None), (120.9, None, None), (118.4, None, None), (114.7, None, None), (113... | 21 | 19 | 19 |
10.1039_c7ob02490h | CC(=O)c1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1C | 9 | 9 | [0.15133554 0.44531254 0.299081 0.56093751] | [0.14691699 0.57500003 0.84781045 0.70000003] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.01 (m, 2H), 7.55 (s, 1H), 7.51-7.41 (m, 4H), 7.20-7.14 (m, 3H), 2.63 (s, 3H), 2.06 (s, 3H) | null | [('m', [], '2H', 8.06, 8.01), ('s', [], '1H', 7.55, 7.55), ('m', [], '4H', 7.51, 7.41), ('m', [], '3H', 7.2, 7.14), ('s', [], '3H', 2.63, 2.63), ('s', [], '3H', 2.06, 2.06)] | 16 | 10 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1C | 9 | 9 | [0.15133554 0.44531254 0.299081 0.56093751] | [0.14691699 0.57500003 0.84781045 0.70000003] | 13C NMR | 100 MHz | CDCl3 | 205.7, 162.8 (d, J = 241 Hz), 157.1, 154.2, 145.9, 140.3 (d, J = 7 Hz), 138.5, 134.3, 130.7 (d, J = 8 Hz), 129.5, 128.8, 127.1, 124.4 (d, J = 3 Hz), 118.3, 116.0 (d, J = 22 Hz), 115.6 (d, J = 22 Hz), 32.1, 23.0 | null | [(205.7, None, None), (162.8, 'd', 241.0), (157.1, None, None), (154.2, None, None), (145.9, None, None), (140.3, 'd', 7.0), (138.5, None, None), (134.3, None, None), (130.7, 'd', 8.0), (129.5, None, None), (128.8, None, None), (127.1, None, None), (124.4, 'd', 3.0), (118.3, None, None), (116.0, 'd', 22.0), (115.6, 'd'... | 20 | 18 | 18 |
10.1039_c7ob02490h | CC(=O)c1c(-c2cccc(Cl)c2)cc(-c2ccccc2)nc1C | 9 | 9 | [0.15105939 0.76953132 0.299081 0.88515626] | [0.14857395 0.90000006 0.84670582 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.01 (m, 2H), 7.54 (s, 1H), 7.51-7.37 (m, 6H), 7.29-7.26 (m, 1H), 2.64 (s, 3H), 2.07 (s, 3H) | null | [('m', [], '2H', 8.06, 8.01), ('s', [], '1H', 7.54, 7.54), ('m', [], '6H', 7.51, 7.37), ('m', [], '1H', 7.29, 7.26), ('s', [], '3H', 2.64, 2.64), ('s', [], '3H', 2.07, 2.07)] | 16 | 10 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2cccc(Cl)c2)cc(-c2ccccc2)nc1C | 9 | 9 | [0.15105939 0.76953132 0.299081 0.88515626] | [0.14857395 0.90000006 0.84670582 0.91250001] | 13C NMR | 100 MHz | CDCl3 | 205.7, 157.2, 154.2, 145.8, 140.1, 138.5, 135.1, 134.3, 130.3, 129.5, 129.2, 128.9, 128.5, 127.2, 126.9, 118.4, 32.2, 23.0 | null | [(205.7, None, None), (157.2, None, None), (154.2, None, None), (145.8, None, None), (140.1, None, None), (138.5, None, None), (135.1, None, None), (134.3, None, None), (130.3, None, None), (129.5, None, None), (129.2, None, None), (128.9, None, None), (128.5, None, None), (127.2, None, None), (126.9, None, None), (118... | 20 | 18 | 18 |
10.1039_c7ob02490h | CC(=O)c1c(-c2cccc(Br)c2)cc(-c2ccccc2)nc1C | 10 | 10 | [0.15105939 0.25976564 0.29852869 0.37539064] | [0.14691699 0.3902344 0.84725811 0.51367191] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.01 (m, 2H), 7.61-7.58 (m, 2H), 7.53 (s, 1H), 7.51-7.43 (m, 3H), 7.35-7.30 (m, 2H), 2.63 (s, 3H), 2.07 (s, 3H) | null | [('m', [], '2H', 8.06, 8.01), ('m', [], '2H', 7.61, 7.58), ('s', [], '1H', 7.53, 7.53), ('m', [], '3H', 7.51, 7.43), ('m', [], '2H', 7.35, 7.3), ('s', [], '3H', 2.63, 2.63), ('s', [], '3H', 2.07, 2.07)] | 16 | 10 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2cccc(Br)c2)cc(-c2ccccc2)nc1C | 10 | 10 | [0.15105939 0.25976564 0.29852869 0.37539064] | [0.14691699 0.3902344 0.84725811 0.51367191] | 13C NMR | 100 MHz | CDCl3 | 205.6, 157.1, 154.2, 145.6, 140.3, 138.4, 134.3, 132.0, 131.3, 130.5, 129.5, 128.8, 127.3, 127.1, 123.1, 118.3, 32.2, 23.0 | null | [(205.6, None, None), (157.1, None, None), (154.2, None, None), (145.6, None, None), (140.3, None, None), (138.4, None, None), (134.3, None, None), (132.0, None, None), (131.3, None, None), (130.5, None, None), (129.5, None, None), (128.8, None, None), (127.3, None, None), (127.1, None, None), (123.1, None, None), (118... | 20 | 18 | 18 |
10.1039_c7ob02490h | [N+](=O)([O-])c1cccc(-c2cc(-c3ccccc3)nc(C)c2C(C)=O)c1 | 10 | 10 | [0.15105939 0.58320317 0.299081 0.70039067] | [0.1474693 0.71406254 0.84781045 0.83828126] | 13C NMR | 100 MHz | CDCl3 | 205.8, 154.6, 154.1, 148.8, 147.7, 140.3, 137.7, 135.5, 132.9, 129.8, 129.3, 129.1, 128.5, 123.9, 122.0, 118.7, 32.0, 23.0 | null | [(205.8, None, None), (154.6, None, None), (154.1, None, None), (148.8, None, None), (147.7, None, None), (140.3, None, None), (137.7, None, None), (135.5, None, None), (132.9, None, None), (129.8, None, None), (129.3, None, None), (129.1, None, None), (128.5, None, None), (123.9, None, None), (122.0, None, None), (118... | 20 | 18 | 18 |
10.1039_c7ob02490h | COc1ccccc1-c1cc(-c2ccccc2)nc(C)c1C(C)=O | 11 | 11 | [0.15133554 0.09467774 0.29935717 0.20644533] | [0.14691699 0.22226563 0.84836274 0.34804689] | 1H NMR | 400 MHz | CDCl3 | 8.03-8.00 (m, 2H), 7.54 (s, 1H), 7.47-7.36 (m, 4H), 7.20 (dd, J = 7.50, 1.70 Hz, 1H), 7.06-7.02 (m, 1H), 6.99-6.97 (m, 1H), 3.77 (s, 3H), 2.65 (s, 3H), 2.06 (s, 3H) | null | [('m', [], '2H', 8.03, 8.0), ('s', [], '1H', 7.54, 7.54), ('m', [], '4H', 7.47, 7.36), ('dd', ['7.50Hz', '1.70Hz'], '1H', 7.2, 7.2), ('m', [], '1H', 7.06, 7.02), ('m', [], '1H', 6.99, 6.97), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.65, 2.65), ('s', [], '3H', 2.06, 2.06)] | 19 | 11 | 19 |
10.1039_c7ob02490h | COc1ccccc1-c1cc(-c2ccccc2)nc(C)c1C(C)=O | 11 | 11 | [0.15133554 0.09467774 0.29935717 0.20644533] | [0.14691699 0.22226563 0.84836274 0.34804689] | 13C NMR | 100 MHz | CDCl3 | 204.8, 156.6, 156.0, 154.0, 144.7, 139.0, 135.0, 130.7, 130.4, 129.1, 128.7, 127.2, 127.1, 121.0, 119.9, 111.0, 55.2, 31.2, 23.4 | null | [(204.8, None, None), (156.6, None, None), (156.0, None, None), (154.0, None, None), (144.7, None, None), (139.0, None, None), (135.0, None, None), (130.7, None, None), (130.4, None, None), (129.1, None, None), (128.7, None, None), (127.2, None, None), (127.1, None, None), (121.0, None, None), (119.9, None, None), (111... | 21 | 19 | 19 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1C | 11 | 11 | [0.15105939 0.41875003 0.30018566 0.53046879] | [0.1474693 0.54687504 0.84836274 0.67187507] | 1H NMR | 400 MHz | CDCl3 | 8.04 (dd, J = 8.10, 1.30 Hz, 2H), 7.62-7.58 (m, 2H), 7.54 (s, 1H), 7.52-7.44 (m, 3H), 7.35-7.30 (m, 2H), 2.64 (s, 3H), 2.08 (s, 3H) | null | [('dd', ['8.10Hz', '1.30Hz'], '2H', 8.04, 8.04), ('m', [], '2H', 7.62, 7.58), ('s', [], '1H', 7.54, 7.54), ('m', [], '3H', 7.52, 7.44), ('m', [], '2H', 7.35, 7.3), ('s', [], '3H', 2.64, 2.64), ('s', [], '3H', 2.08, 2.08)] | 16 | 10 | 16 |
10.1039_c7ob02490h | CC(=O)c1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1C | 11 | 11 | [0.15105939 0.41875003 0.30018566 0.53046879] | [0.1474693 0.54687504 0.84836274 0.67187507] | 13C NMR | 100 MHz | CDCl3 | 205.7, 157.2, 154.2, 145.6, 140.3, 138.4, 134.3, 132.1, 131.3, 130.5, 129.5, 128.8, 127.3, 127.1, 123.1, 118.4, 32.2, 23.0 | null | [(205.7, None, None), (157.2, None, None), (154.2, None, None), (145.6, None, None), (140.3, None, None), (138.4, None, None), (134.3, None, None), (132.1, None, None), (131.3, None, None), (130.5, None, None), (129.5, None, None), (128.8, None, None), (127.3, None, None), (127.1, None, None), (123.1, None, None), (118... | 20 | 18 | 18 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)CC)c(CC)n2)ccccc1 | 12 | 12 | [0.15188787 0.25976564 0.29549095 0.32070314] | [0.1474693 0.33398441 0.84891508 0.45976565] | 1H NMR | 400 MHz | CDCl3 | 8.12-8.05 (m, 2H), 7.58 (s, 1H), 7.49-7.38 (m, 8H), 2.83 (q, J = 7.50 Hz, 2H), 2.22 (q, J = 7.20 Hz, 2H), 1.40 (t, J = 7.50 Hz, 3H), 0.88 (t, J = 7.20 Hz, 3H) | null | [('m', [], '2H', 8.12, 8.05), ('s', [], '1H', 7.58, 7.58), ('m', [], '8H', 7.49, 7.38), ('q', ['7.50Hz'], '2H', 2.83, 2.83), ('q', ['7.20Hz'], '2H', 2.22, 2.22), ('t', ['7.50Hz'], '3H', 1.4, 1.4), ('t', ['7.20Hz'], '3H', 0.88, 0.88)] | 21 | 11 | 21 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)CC)c(CC)n2)ccccc1 | 12 | 12 | [0.15188787 0.25976564 0.29549095 0.32070314] | [0.1474693 0.33398441 0.84891508 0.45976565] | 13C NMR | 100 MHz | CDCl3 | 209.4, 158.9, 156.8, 147.1, 138.9, 138.5, 134.1, 129.2, 128.9, 128.8, 128.7, 128.5, 127.1, 118.3, 38.2, 29.2, 14.1, 7.9 | null | [(209.4, None, None), (158.9, None, None), (156.8, None, None), (147.1, None, None), (138.9, None, None), (138.5, None, None), (134.1, None, None), (129.2, None, None), (128.9, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (127.1, None, None), (118.3, None, None), (38.2, None, None), (29.2... | 22 | 18 | 18 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)OC)c(C)n2)ccccc1 | 12 | 12 | [0.1516117 0.55546878 0.3004618 0.6171875 ] | [0.14857395 0.63125001 0.85112439 0.72812506] | 1H NMR | 400 MHz | CDCl3 | 8.07-7.98 (m, 2H), 7.58 (s, 1H), 7.49-7.38 (m, 8H), 3.65 (s, 3H), 2.71 (s, 3H) | null | [('m', [], '2H', 8.07, 7.98), ('s', [], '1H', 7.58, 7.58), ('m', [], '8H', 7.49, 7.38), ('s', [], '3H', 3.65, 3.65), ('s', [], '3H', 2.71, 2.71)] | 17 | 9 | 17 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)OC)c(C)n2)ccccc1 | 12 | 12 | [0.1516117 0.55546878 0.3004618 0.6171875 ] | [0.14857395 0.63125001 0.85112439 0.72812506] | 13C NMR | 100 MHz | CDCl3 | 169.5, 157.5, 155.8, 148.9, 138.8, 138.7, 129.3, 128.8, 128.5, 128.5, 127.8, 127.2, 126.5, 118.5, 52.2, 23.1 | null | [(169.5, None, None), (157.5, None, None), (155.8, None, None), (148.9, None, None), (138.8, None, None), (138.7, None, None), (129.3, None, None), (128.8, None, None), (128.5, None, None), (128.5, None, None), (127.8, None, None), (127.2, None, None), (126.5, None, None), (118.5, None, None), (52.2, None, None), (23.1... | 20 | 16 | 16 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)OCC)c(C)n2)ccccc1 | 12 | 12 | [0.15216403 0.79687507 0.29411015 0.85781251] | [0.14802163 0.87109382 0.84946742 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.00 (m, 2H), 7.57 (s, 1H), 7.50-7.40 (m, 8H), 4.12 (q, J = 7.10 Hz, 2H), 2.72 (s, 3H), 1.00 (t, J = 7.10 Hz, 3H) | null | [('m', [], '2H', 8.06, 8.0), ('s', [], '1H', 7.57, 7.57), ('m', [], '8H', 7.5, 7.4), ('q', ['7.10Hz'], '2H', 4.12, 4.12), ('s', [], '3H', 2.72, 2.72), ('t', ['7.10Hz'], '3H', 1.0, 1.0)] | 19 | 10 | 19 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)OCC)c(C)n2)ccccc1 | 12 | 12 | [0.15216403 0.79687507 0.29411015 0.85781251] | [0.14802163 0.87109382 0.84946742 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 168.9, 157.4, 155.7, 148.9, 138.8, 138.7, 129.3, 128.7, 128.5, 128.4, 127.9, 127.2, 126.7, 118.5, 61.3, 23.1, 13.6 | null | [(168.9, None, None), (157.4, None, None), (155.7, None, None), (148.9, None, None), (138.8, None, None), (138.7, None, None), (129.3, None, None), (128.7, None, None), (128.5, None, None), (128.4, None, None), (127.9, None, None), (127.2, None, None), (126.7, None, None), (118.5, None, None), (61.3, None, None), (23.1... | 21 | 17 | 17 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)OC=CC)c(C)n2)ccccc1 | 13 | 13 | [0.15188787 0.20390626 0.29438629 0.26484376] | [0.14802163 0.27851563 0.84836274 0.40351563] | 1H NMR | 400 MHz | CDCl3 | 8.03 (dd, J = 8.10, 1.30 Hz, 2H), 7.58 (s, 1H), 7.51-7.41 (m, 8H), 5.67-5.57 (m, 1H), 5.19-5.09 (m, 2H), 4.55 (d, J = 6.00 Hz, 2H), 2.73 (s, 3H) | null | [('dd', ['8.10Hz', '1.30Hz'], '2H', 8.03, 8.03), ('s', [], '1H', 7.58, 7.58), ('m', [], '8H', 7.51, 7.41), ('m', [], '1H', 5.67, 5.57), ('m', [], '2H', 5.19, 5.09), ('d', ['6.00Hz'], '2H', 4.55, 4.55), ('s', [], '3H', 2.73, 2.73)] | 19 | 11 | 19 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)OC=CC)c(C)n2)ccccc1 | 13 | 13 | [0.15188787 0.20390626 0.29438629 0.26484376] | [0.14802163 0.27851563 0.84836274 0.40351563] | 13C NMR | 100 MHz | CDCl3 | 168.7, 157.5, 155.8, 149.2, 138.8, 138.7, 131.2, 129.4, 128.8, 128.7, 128.5, 127.9, 127.2, 126.5, 119.0, 118.6, 66.0, 23.2 | null | [(168.7, None, None), (157.5, None, None), (155.8, None, None), (149.2, None, None), (138.8, None, None), (138.7, None, None), (131.2, None, None), (129.4, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (127.9, None, None), (127.2, None, None), (126.5, None, None), (119.0, None, None), (118... | 22 | 18 | 18 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)OCc3ccccc3)c(C)n2)ccccc1 | 13 | 13 | [0.15188787 0.47265629 0.29880486 0.53359376] | [0.14691699 0.54726564 0.84836274 0.67226564] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 6.90 Hz, 2H), 7.55 (s, 1H), 7.48-7.37 (m, 8H), 7.29-7.22 (m, 3H), 7.00 (dd, J = 7.40, 1.80 Hz, 2H), 5.08 (s, 2H), 2.70 (s, 3H) | null | [('d', ['6.90Hz'], '2H', 8.01, 8.01), ('s', [], '1H', 7.55, 7.55), ('m', [], '8H', 7.48, 7.37), ('m', [], '3H', 7.29, 7.22), ('dd', ['7.40Hz', '1.80Hz'], '2H', 7.0, 7.0), ('s', [], '2H', 5.08, 5.08), ('s', [], '3H', 2.7, 2.7)] | 21 | 12 | 21 |
10.1039_c7ob02490h | c1(-c2cc(-c3ccccc3)c(C(=O)OCc3ccccc3)c(C)n2)ccccc1 | 13 | 13 | [0.15188787 0.47265629 0.29880486 0.53359376] | [0.14691699 0.54726564 0.84836274 0.67226564] | 13C NMR | 100 MHz | CDCl3 | 168.8, 157.5, 155.9, 149.0, 138.8, 138.7, 134.8, 129.3, 128.8, 128.7, 128.6, 128.5, 128.4, 128.3, 127.9, 127.2, 126.3, 118.6, 67.4, 23.2 | null | [(168.8, None, None), (157.5, None, None), (155.9, None, None), (149.0, None, None), (138.8, None, None), (138.7, None, None), (134.8, None, None), (129.3, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (128.3, None, None), (127.9, None, None), (127... | 26 | 20 | 20 |
10.1039_c7ob02490h | c1(-c2ccccc2)cc(-c2ccccc2)c(C(=O)N2CCOCC2)c(C)n1 | 13 | 13 | [0.15216403 0.74140629 0.32062147 0.80234381] | [0.14802163 0.81640632 0.84781045 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 8.03 (dd, J = 5.2, 3.2 Hz, 2H), 7.60 (s, 1H), 7.57-7.53 (m, 2H), 7.52-7.42 (m, 6H), 3.75-3.70 (m, 1H), 3.62 (m, 1H), 3.52 (m, 1H), 3.32 (m, 1H), 3.24 (m, 1H), 3.04 (m, 1H), 2.77 (m, 1H), 2.67 (s, 3H), 2.59 (m, 1H) | null | [('dd', ['5.2Hz', '3.2Hz'], '2H', 8.03, 8.03), ('s', [], '1H', 7.6, 7.6), ('m', [], '2H', 7.57, 7.53), ('m', [], '6H', 7.52, 7.42), ('m', [], '1H', 3.75, 3.7), ('m', [], '1H', 3.62, 3.62), ('m', [], '1H', 3.52, 3.52), ('m', [], '1H', 3.32, 3.32), ('m', [], '1H', 3.24, 3.24), ('m', [], '1H', 3.04, 3.04), ('m', [], '1H',... | 22 | 10 | 22 |
10.1039_c7ob02490h | c1(-c2ccccc2)cc(-c2ccccc2)c(C(=O)N2CCOCC2)c(C)n1 | 13 | 13 | [0.15216403 0.74140629 0.32062147 0.80234381] | [0.14802163 0.81640632 0.84781045 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 167.9, 157.2, 155.4, 147.2, 138.6, 137.9, 129.3, 129.1, 128.82, 128.78, 128.5, 127.7, 127.1, 118.0, 66.2, 66.1, 46.5, 41.6, 22.8 | null | [(167.9, None, None), (157.2, None, None), (155.4, None, None), (147.2, None, None), (138.6, None, None), (137.9, None, None), (129.3, None, None), (129.1, None, None), (128.82, None, None), (128.78, None, None), (128.5, None, None), (127.7, None, None), (127.1, None, None), (118.0, None, None), (66.2, None, None), (66... | 23 | 17 | 19 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3ccccc3)c2)cc1 | 14 | 14 | [0.15105939 0.23085939 0.32144995 0.29257815] | [0.14802163 0.30664062 0.84891508 0.40351563] | 1H NMR | 400 MHz | CDCl3 | 8.74 (d, J = 4.8 Hz, 1H), 8.06 (d, J = 6.8 Hz, 2H), 7.94 (s, 1H), 7.70 (d, J = 6.8 Hz, 2H), 7.54-7.40 (m, 7H) | null | [('d', ['4.8Hz'], '1H', 8.74, 8.74), ('d', ['6.8Hz'], '2H', 8.06, 8.06), ('s', [], '1H', 7.94, 7.94), ('d', ['6.8Hz'], '2H', 7.7, 7.7), ('m', [], '7H', 7.54, 7.4)] | 13 | 9 | 13 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3ccccc3)c2)cc1 | 14 | 14 | [0.15105939 0.23085939 0.32144995 0.29257815] | [0.14802163 0.30664062 0.84891508 0.40351563] | 13C NMR | 100 MHz | CDCl3 | 158.1, 150.1, 149.3, 139.5, 138.5, 129.1, 129.00, 128.99, 128.7, 127.1, 127.0, 120.2, 118.7 | null | [(158.1, None, None), (150.1, None, None), (149.3, None, None), (139.5, None, None), (138.5, None, None), (129.1, None, None), (129.0, None, None), (128.99, None, None), (128.7, None, None), (127.1, None, None), (127.0, None, None), (120.2, None, None), (118.7, None, None)] | 17 | 13 | 13 |
10.1039_c7ob02490h | Cc1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 14 | 14 | [0.1502309 0.47031252 0.3424381 0.53281252] | [0.14802163 0.54687504 0.84946742 0.64453125] | 1H NMR | 400 MHz | CDCl3 | 8.72 (d, J = 5.00 Hz, 1H), 7.98-7.88 (m, 3H), 7.69 (d, J = 7.00 Hz, 2H), 7.54-7.41 (m, 4H), 7.31 (d, J = 7.90 Hz, 2H), 2.42 (s, 3H) | null | [('d', ['5.00Hz'], '1H', 8.72, 8.72), ('m', [], '3H', 7.98, 7.88), ('d', ['7.00Hz'], '2H', 7.69, 7.69), ('m', [], '4H', 7.54, 7.41), ('d', ['7.90Hz'], '2H', 7.31, 7.31), ('s', [], '3H', 2.42, 2.42)] | 15 | 9 | 15 |
10.1039_c7ob02490h | Cc1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 14 | 14 | [0.1502309 0.47031252 0.3424381 0.53281252] | [0.14802163 0.54687504 0.84946742 0.64453125] | 13C NMR | 100 MHz | CDCl3 | 158.0, 149.8, 149.3, 139.0, 138.5, 136.5, 129.5, 129.1, 129.0, 127.0, 126.9, 120.0, 118.4, 21.3 | null | [(158.0, None, None), (149.8, None, None), (149.3, None, None), (139.0, None, None), (138.5, None, None), (136.5, None, None), (129.5, None, None), (129.1, None, None), (129.0, None, None), (127.0, None, None), (126.9, None, None), (120.0, None, None), (118.4, None, None), (21.3, None, None)] | 18 | 14 | 14 |
10.1039_c7ob02490h | CC(C)(C)c1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 14 | 14 | [0.15009283 0.71250006 0.36342623 0.79140626] | [0.14802163 0.80625006 0.84946742 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.73 (d, J = 4.80 Hz, 1H), 7.99 (d, J = 8.40 Hz, 2H), 7.92 (s, 1H), 7.70 (d, J = 7.20 Hz, 2H), 7.54-7.43 (m, 6H), 1.38 (s, 9H) | null | [('d', ['4.80Hz'], '1H', 8.73, 8.73), ('d', ['8.40Hz'], '2H', 7.99, 7.99), ('s', [], '1H', 7.92, 7.92), ('d', ['7.20Hz'], '2H', 7.7, 7.7), ('m', [], '6H', 7.54, 7.43), ('s', [], '9H', 1.38, 1.38)] | 21 | 9 | 21 |
10.1039_c7ob02490h | CC(C)(C)c1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 14 | 14 | [0.15009283 0.71250006 0.36342623 0.79140626] | [0.14802163 0.80625006 0.84946742 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 157.9, 152.1, 149.9, 149.0, 138.5, 136.6, 129.0, 128.8, 126.9, 126.6, 125.6, 119.7, 118 | null | [(157.9, None, None), (152.1, None, None), (149.9, None, None), (149.0, None, None), (138.5, None, None), (136.6, None, None), (129.0, None, None), (128.8, None, None), (126.9, None, None), (126.6, None, None), (125.6, None, None), (119.7, None, None), (118.0, None, None)] | 21 | 15 | 13 |
10.1039_c7ob02490h | c1ccc(-c2ccc(-c3cc(-c4ccccc4)ccn3)cc2)cc1 | 15 | 15 | [0.15174978 0.17187502 0.38496669 0.25820314] | [0.14857395 0.26875001 0.84891508 0.39296876] | 1H NMR | 400 MHz | CDCl3 | 8.76 (d, J = 5.10 Hz, 1H), 8.15 (d, J = 8.20 Hz, 2H), 7.98 (s, 1H), 7.76-7.65 (m, 6H), 7.55-7.45 (m, 6H), 7.38 (t, J = 7.30 Hz, 1H) | null | [('d', ['5.10Hz'], '1H', 8.76, 8.76), ('d', ['8.20Hz'], '2H', 8.15, 8.15), ('s', [], '1H', 7.98, 7.98), ('m', [], '6H', 7.76, 7.65), ('m', [], '6H', 7.55, 7.45), ('t', ['7.30Hz'], '1H', 7.38, 7.38)] | 17 | 11 | 17 |
10.1039_c7ob02490h | c1ccc(-c2ccc(-c3cc(-c4ccccc4)ccn3)cc2)cc1 | 15 | 15 | [0.15174978 0.17187502 0.38496669 0.25820314] | [0.14857395 0.26875001 0.84891508 0.39296876] | 13C NMR | 100 MHz | CDCl3 | 157.5, 150.0, 149.8, 141.9, 140.5, 139.2, 138.6, 138.3, 129.1, 128.8, 127.6, 127.5, 127.4, 127.1, 120.3, 118.7, 110.0 | null | [(157.5, None, None), (150.0, None, None), (149.8, None, None), (141.9, None, None), (140.5, None, None), (139.2, None, None), (138.6, None, None), (138.3, None, None), (129.1, None, None), (128.8, None, None), (127.6, None, None), (127.5, None, None), (127.4, None, None), (127.1, None, None), (120.3, None, None), (118... | 23 | 17 | 17 |
10.1039_c7ob02490h | COc1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 15 | 15 | [0.1509213 0.46015626 0.36287391 0.52578126] | [0.14691699 0.53789065 0.84946742 0.66289065] | 1H NMR | 400 MHz | CDCl3 | 8.71 (d, J = 5.20 Hz, 1H), 8.05-7.99 (m, 2H), 7.89 (d, J = 1.00 Hz, 1H), 7.73-7.66 (m, 2H), 7.56-7.45 (m, 3H), 7.42 (dd, J = 5.20, 1.70 Hz, 1H), 7.06-7.00 (m, 2H), 3.88 (s, 3H) | null | [('d', ['5.20Hz'], '1H', 8.71, 8.71), ('m', [], '2H', 8.05, 7.99), ('d', ['1.00Hz'], '1H', 7.89, 7.89), ('m', [], '2H', 7.73, 7.66), ('m', [], '3H', 7.56, 7.45), ('dd', ['5.20Hz', '1.70Hz'], '1H', 7.42, 7.42), ('m', [], '2H', 7.06, 7.0), ('s', [], '3H', 3.88, 3.88)] | 15 | 9 | 15 |
10.1039_c7ob02490h | COc1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 15 | 15 | [0.1509213 0.46015626 0.36287391 0.52578126] | [0.14691699 0.53789065 0.84946742 0.66289065] | 13C NMR | 100 MHz | CDCl3 | 160.7, 157.4, 154.9, 149.7, 149.4, 138.5, 131.5, 129.1, 128.4, 127.1, 119.7, 118.2, 114.2 , 55.4 | null | [(160.7, None, None), (157.4, None, None), (154.9, None, None), (149.7, None, None), (149.4, None, None), (138.5, None, None), (131.5, None, None), (129.1, None, None), (128.4, None, None), (127.1, None, None), (119.7, None, None), (118.2, None, None), (114.2, None, None), (55.4, None, None)] | 18 | 14 | 14 |
10.1039_c7ob02490h | Clc1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 15 | 15 | [0.15119747 0.72890626 0.35569378 0.79453131] | [0.14691699 0.80781254 0.84781045 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.73 (d, J = 5.1 Hz, 1H), 8.03-7.97 (m, 2H), 7.90 (d, J = 0.9 Hz, 1H), 7.71-7.66 (m, 2H), 7.54-7.45 (m, 6H) | null | [('d', ['5.1Hz'], '1H', 8.73, 8.73), ('m', [], '2H', 8.03, 7.97), ('d', ['0.9Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.71, 7.66), ('m', [], '6H', 7.54, 7.45)] | 12 | 8 | 12 |
10.1039_c7ob02490h | Clc1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 15 | 15 | [0.15119747 0.72890626 0.35569378 0.79453131] | [0.14691699 0.80781254 0.84781045 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 156.7, 150.0, 149.63, 138.3, 137.7, 135.3, 129.19, 129.16, 128.9, 128.3, 127.1, 120.5, 118.6 | null | [(156.7, None, None), (150.0, None, None), (149.63, None, None), (138.3, None, None), (137.7, None, None), (135.3, None, None), (129.19, None, None), (129.16, None, None), (128.9, None, None), (128.3, None, None), (127.1, None, None), (120.5, None, None), (118.6, None, None)] | 17 | 13 | 13 |
10.1039_c7ob02490h | Brc1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 16 | 16 | [0.15147363 0.14550782 0.3567984 0.21035158] | [0.14802163 0.22226563 0.84836274 0.32070314] | 1H NMR | 400 MHz | CDCl3 | 8.73 (d, J = 5.10 Hz, 1H), 7.97-7.92 (m, 2H), 7.90 (d, J = 0.90 Hz, 1H), 7.71-7.66 (m, 2H), 7.65-7.60 (m, 2H), 7.54-7.45 (m, 4H) | null | [('d', ['5.10Hz'], '1H', 8.73, 8.73), ('m', [], '2H', 7.97, 7.92), ('d', ['0.90Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.71, 7.66), ('m', [], '2H', 7.65, 7.6), ('m', [], '4H', 7.54, 7.45)] | 12 | 8 | 12 |
10.1039_c7ob02490h | Brc1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 16 | 16 | [0.15147363 0.14550782 0.3567984 0.21035158] | [0.14802163 0.22226563 0.84836274 0.32070314] | 13C NMR | 100 MHz | CDCl3 | 156.7, 150.0, 149.7, 138.2, 138.1, 131.9, 129.23, 129.17, 128.6, 127.1, 123.6, 120.6, 118.5 | null | [(156.7, None, None), (150.0, None, None), (149.7, None, None), (138.2, None, None), (138.1, None, None), (131.9, None, None), (129.23, None, None), (129.17, None, None), (128.6, None, None), (127.1, None, None), (123.6, None, None), (120.6, None, None), (118.5, None, None)] | 17 | 13 | 13 |
10.1039_c7ob02490h | Ic1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 16 | 16 | [0.1516117 0.38671879 0.34464739 0.45156251] | [0.14802163 0.46406251 0.84946742 0.56093751] | 1H NMR | 400 MHz | CDCl3 | 8.74 (d, J = 5.00 Hz, 1H), 7.91 (s, 1H), 7.86-7.79 (m, 4H), 7.69 (d, J = 7.80 Hz, 2H), 7.55-7.48 (m, 4H) | null | [('d', ['5.00Hz'], '1H', 8.74, 8.74), ('s', [], '1H', 7.91, 7.91), ('m', [], '4H', 7.86, 7.79), ('d', ['7.80Hz'], '2H', 7.69, 7.69), ('m', [], '4H', 7.55, 7.48)] | 12 | 8 | 12 |
10.1039_c7ob02490h | Ic1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 16 | 16 | [0.1516117 0.38671879 0.34464739 0.45156251] | [0.14802163 0.46406251 0.84946742 0.56093751] | 13C NMR | 100 MHz | CDCl3 | 156.9, 150.1, 149.6, 138.8, 138.2, 137.9, 129.2, 129.1, 128.7, 127.1, 120.6, 118.4, 95.4 | null | [(156.9, None, None), (150.1, None, None), (149.6, None, None), (138.8, None, None), (138.2, None, None), (137.9, None, None), (129.2, None, None), (129.1, None, None), (128.7, None, None), (127.1, None, None), (120.6, None, None), (118.4, None, None), (95.4, None, None)] | 17 | 13 | 13 |
10.1039_c7ob02490h | [N+](=O)([O-])c1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 16 | 16 | [0.15133554 0.62695312 0.36729248 0.69257817] | [0.14857395 0.70468756 0.85001971 0.82890628] | 1H NMR | 400 MHz | CDCl3 | 8.81 (d, J = 5.10 Hz, 1H), 8.37 (d, J = 8.70 Hz, 2H), 8.26 (d, J = 8.70 Hz, 2H), 8.02 (s, 1H), 7.72 (dd, J = 7.90, 1.30 Hz, 2H), 7.60-7.50 (m, 4H) | null | [('d', ['5.10Hz'], '1H', 8.81, 8.81), ('d', ['8.70Hz'], '2H', 8.37, 8.37), ('d', ['8.70Hz'], '2H', 8.26, 8.26), ('s', [], '1H', 8.02, 8.02), ('dd', ['7.90Hz', '1.30Hz'], '2H', 7.72, 7.72), ('m', [], '4H', 7.6, 7.5)] | 12 | 8 | 12 |
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