Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_jacs.9b13391 | C=C(C)c1ccc(C(=O)OC)cc1N | 19 | 19 | [0.12435663 0.26796877 0.26792282 0.35390627] | [0.11424633 0.39472657 0.8826287 0.66171881] | 1H NMR | 400 MHz | DMSO-d6 | 1.99-2.08 (m, 3H), 3.81 (s, 3H), 5.03 (dd, J = 1.7, 0.9 Hz, 1H), 5.08 (s, 2H), 5.28 (dq, J = 1.7 Hz, 1H), 7.03 (d, J = 7.9 Hz, 1H), 7.12 (dd, J = 7.9, 1.7 Hz, 1H), 7.32 (d, J = 1.7 Hz, 1H) | null | [('m', [], '3H', 2.08, 1.99), ('s', [], '3H', 3.81, 3.81), ('dd', ['1.7Hz', '0.9Hz'], '1H', 5.03, 5.03), ('s', [], '2H', 5.08, 5.08), ('dq', ['1.7Hz'], '1H', 5.28, 5.28), ('d', ['7.9Hz'], '1H', 7.03, 7.03), ('dd', ['7.9Hz', '1.7Hz'], '1H', 7.12, 7.12), ('d', ['1.7Hz'], '1H', 7.32, 7.32)] | 13 | 7 | 13 |
10.1021_jacs.9b13391 | C=C(C)c1ccc(C(=O)OC)cc1N | 19 | 19 | [0.12435663 0.26796877 0.26792282 0.35390627] | [0.11424633 0.39472657 0.8826287 0.66171881] | 13C NMR | 101 MHz | DMSO-d6 | 166.5, 144.9, 142.5, 131.9, 128.8, 128.1, 116.6, 115.7, 115.3, 51.8, 22.8 | null | [(166.5, None, None), (144.9, None, None), (142.5, None, None), (131.9, None, None), (128.8, None, None), (128.1, None, None), (116.6, None, None), (115.7, None, None), (115.3, None, None), (51.8, None, None), (22.8, None, None)] | 11 | 11 | 11 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cc(C(=O)OC)ccc2C(C)(C)O1 | 19 | 19 | [0.12233456 0.67421877 0.31392465 0.75546881] | [0.11475184 0.80625006 0.88212326 0.88906252] | 1H NMR | 400 MHz | DMSO-d6 | 1.61 (s, 6H), 2.07 (s, 3H), 3.85 (s, 3H), 7.44 (d, J = 8.0 Hz, 1H), 7.55 (d, J = 1.7 Hz, 1H), 7.81 (dd, J = 8.0, 1.7 Hz, 1H) | null | [('s', [], '6H', 1.61, 1.61), ('s', [], '3H', 2.07, 2.07), ('s', [], '3H', 3.85, 3.85), ('d', ['8.0Hz'], '1H', 7.44, 7.44), ('d', ['1.7Hz'], '1H', 7.55, 7.55), ('dd', ['8.0Hz', '1.7Hz'], '1H', 7.81, 7.81)] | 15 | 6 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cc(C(=O)OC)ccc2C(C)(C)O1 | 19 | 19 | [0.12233456 0.67421877 0.31392465 0.75546881] | [0.11475184 0.80625006 0.88212326 0.88906252] | 13C NMR | 101 MHz | DMSO-d6 | 165.5, 144.0, 137.7, 135.8, 130.1, 128.1, 124.4, 123.7, 87.4, 79.4, 74.2, 52.2, 27.9, 3.4 | null | [(165.5, None, None), (144.0, None, None), (137.7, None, None), (135.8, None, None), (130.1, None, None), (128.1, None, None), (124.4, None, None), (123.7, None, None), (87.4, None, None), (79.4, None, None), (74.2, None, None), (52.2, None, None), (27.9, None, None), (3.4, None, None)] | 15 | 14 | 14 |
10.1021_jacs.9b13391 | C=C(C)c1cc(C(=O)OC)ccc1N | 20 | 20 | [0.12385112 0.40781252 0.21383273 0.5148438 ] | [0.11424633 0.54335939 0.8826287 0.78710945] | 1H NMR | 400 MHz | DMSO-d6 | 2-2.02 (m, 3H), 3.74 (s, 3H), 4.99 (dq, J = 1.7, 0.9 Hz, 1H), 5.26 (dq, J = 3.1, 1.7 Hz, 1H), 5.65 (s, 2H), 6.68 (d, J = 8.5 Hz, 1H), 7.50 (d, J = 2.1 Hz, 1H), 7.57 (dd, J = 8.5, 2.1 Hz, 1H) | null | [('m', [], '3H', -2.02, -2.02), ('s', [], '3H', 3.74, 3.74), ('dq', ['1.7Hz', '0.9Hz'], '1H', 4.99, 4.99), ('dq', ['3.1Hz', '1.7Hz'], '1H', 5.26, 5.26), ('s', [], '2H', 5.65, 5.65), ('d', ['8.5Hz'], '1H', 6.68, 6.68), ('d', ['2.1Hz'], '1H', 7.5, 7.5), ('dd', ['8.5Hz', '2.1Hz'], '1H', 7.57, 7.57)] | 13 | 7 | 13 |
10.1021_jacs.9b13391 | C=C(C)c1cc(C(=O)OC)ccc1N | 20 | 20 | [0.12385112 0.40781252 0.21383273 0.5148438 ] | [0.11424633 0.54335939 0.8826287 0.78710945] | 13C NMR | 126 MHz | DMSO-d6 | 166.3, 149.5, 142.4, 129.7, 129.5, 126.5, 116.0, 115.8, 113.8, 51.2, 23.0 | null | [(166.3, None, None), (149.5, None, None), (142.4, None, None), (129.7, None, None), (129.5, None, None), (126.5, None, None), (116.0, None, None), (115.8, None, None), (113.8, None, None), (51.2, None, None), (23.0, None, None)] | 11 | 11 | 11 |
10.1021_jacs.9b13391 | C=C(C)c1cc(C(=O)OC)ccc1NC(=O)C#CC | 21 | 21 | [0.12385112 0.09726563 0.23380058 0.26230471] | [0.11424633 0.28046876 0.8826287 0.56796877] | 13C NMR | 126 MHz | CDCl3 | 166.6, 151.0, 141.9, 137.8, 132.6, 129.8, 129.4, 125.6, 120.2, 118.2, 85.3, 75.4, 52.2, 24.6, 4.0 | null | [(166.6, None, None), (151.0, None, None), (141.9, None, None), (137.8, None, None), (132.6, None, None), (129.8, None, None), (129.4, None, None), (125.6, None, None), (120.2, None, None), (118.2, None, None), (85.3, None, None), (75.4, None, None), (52.2, None, None), (24.6, None, None), (4.0, None, None)] | 15 | 15 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccc(C(=O)OC)cc2C(C)(C)O1 | 21 | 21 | [0.12435663 0.60781255 0.32934286 0.68750008] | [0.11424633 0.75000008 0.8826287 0.90312503] | 1H NMR | 400 MHz | DMSO-d6 | 1.62 (s, 6H), 2.07 (s, 3H), 3.85 (s, 3H), 7.17 (d, J = 8.2 Hz, 1H), 7.81 (d, J = 1.8 Hz, 1H), 7.87 (dd, J = 8.2, 1.8 Hz, 1H) | null | [('s', [], '6H', 1.62, 1.62), ('s', [], '3H', 2.07, 2.07), ('s', [], '3H', 3.85, 3.85), ('d', ['8.2Hz'], '1H', 7.17, 7.17), ('d', ['1.8Hz'], '1H', 7.81, 7.81), ('dd', ['8.2Hz', '1.8Hz'], '1H', 7.87, 7.87)] | 15 | 6 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccc(C(=O)OC)cc2C(C)(C)O1 | 21 | 21 | [0.12435663 0.60781255 0.32934286 0.68750008] | [0.11424633 0.75000008 0.8826287 0.90312503] | 13C NMR | 101 MHz | DMSO-d6 | 165.5, 145.0, 141.4, 131.3, 129.8, 128.3, 124.4, 124.1, 88.0, 79.6, 74.2, 52.1, 27.9, 3.4 | null | [(165.5, None, None), (145.0, None, None), (141.4, None, None), (131.3, None, None), (129.8, None, None), (128.3, None, None), (124.4, None, None), (124.1, None, None), (88.0, None, None), (79.6, None, None), (74.2, None, None), (52.1, None, None), (27.9, None, None), (3.4, None, None)] | 15 | 14 | 14 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cccc(C(=O)OC)c2C(C)(C)O1 | 22 | 22 | [0.12258733 0.18945314 0.275 0.29140627] | [0.11475184 0.34140627 0.88363977 0.53906254] | 1H NMR | 400 MHz | DMSO-d6 | 1.61 (s, 6H), 2.07 (s, 3H), 3.86 (s, 3H), 7.23 (dd, J = 7.5, 1.7 Hz, 1H), 7.31-7.44 (m, 2H) | null | [('s', [], '6H', 1.61, 1.61), ('s', [], '3H', 2.07, 2.07), ('s', [], '3H', 3.86, 3.86), ('dd', ['7.5Hz', '1.7Hz'], '1H', 7.23, 7.23), ('m', [], '2H', 7.44, 7.31)] | 15 | 6 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cccc(C(=O)OC)c2C(C)(C)O1 | 22 | 22 | [0.12258733 0.18945314 0.275 0.29140627] | [0.11475184 0.34140627 0.88363977 0.53906254] | 13C NMR | 126 MHz | DMSO-d6 | 169.5, 143.8, 138.6, 129.4, 128.7, 128.7, 127.5, 127.0, 87.7, 79.7, 74.0, 52.8, 26.7, 3.4 | null | [(169.5, None, None), (143.8, None, None), (138.6, None, None), (129.4, None, None), (128.7, None, None), (128.7, None, None), (127.5, None, None), (127.0, None, None), (87.7, None, None), (79.7, None, None), (74.0, None, None), (52.8, None, None), (26.7, None, None), (3.4, None, None)] | 15 | 14 | 14 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1C(C)(C)CO | 23 | 23 | [0.12410387 0.11992189 0.24264708 0.22285157] | [0.11424633 0.25039064 0.8826287 0.46992192] | 1H NMR | 400 MHz | DMSO-d6 | 1.31 (s, 6H), 2.02 (s, 3H), 3.51 (d, J = 4.5 Hz, 2H), 5.93 (t, J = 4.5 Hz, 1H), 7.14 (td, J = 7.7, 1.5 Hz, 1H), 7.20 (td, J = 7.7, 1.4 Hz, 1H), 7.38 (dd, J = 7.7, 1.5 Hz, 1H), 7.44 (dd, J = 7.7, 1.4 Hz, 1H), 10.83 (s, 1H) | null | [('s', [], '6H', 1.31, 1.31), ('s', [], '3H', 2.02, 2.02), ('d', ['4.5Hz'], '2H', 3.51, 3.51), ('t', ['4.5Hz'], '1H', 5.93, 5.93), ('td', ['7.7Hz', '1.5Hz'], '1H', 7.14, 7.14), ('td', ['7.7Hz', '1.4Hz'], '1H', 7.2, 7.2), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.38, 7.38), ('dd', ['7.7Hz', '1.4Hz'], '1H', 7.44, 7.44), ('s', [... | 17 | 9 | 17 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1C(C)(C)CO | 23 | 23 | [0.12410387 0.11992189 0.24264708 0.22285157] | [0.11424633 0.25039064 0.8826287 0.46992192] | 13C NMR | 101 MHz | DMSO-d6 | 150.7, 140.3, 135.7, 127.5, 126.9, 126.3, 125.5, 83.6, 75.9, 71.6, 25.6, 3.1 | null | [(150.7, None, None), (140.3, None, None), (135.7, None, None), (127.5, None, None), (126.9, None, None), (126.3, None, None), (125.5, None, None), (83.6, None, None), (75.9, None, None), (71.6, None, None), (25.6, None, None), (3.1, None, None)] | 14 | 13 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2C(C)(C)CO1 | 23 | 23 | [0.12460938 0.55078129 0.25579046 0.64453129] | [0.11424633 0.67187508 0.8826287 0.89375005] | 1H NMR | 400 MHz | DMSO-d6 | 1.31 (s, 6H), 2.09 (s, 3H), 3.99 (s, 2H), 7.08 (td, J = 7.4, 1.2 Hz, 1H), 7.19 (td, J = 7.8, 1.2 Hz, 1H), 7.27-7.3 (m, 1H), 7.92 (d, J = 7.8 Hz, 1H) | null | [('s', [], '6H', 1.31, 1.31), ('s', [], '3H', 2.09, 2.09), ('s', [], '2H', 3.99, 3.99), ('td', ['7.4Hz', '1.2Hz'], '1H', 7.08, 7.08), ('td', ['7.8Hz', '1.2Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 7.3, 7.27), ('d', ['7.8Hz'], '1H', 7.92, 7.92)] | 15 | 7 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2C(C)(C)CO1 | 23 | 23 | [0.12460938 0.55078129 0.25579046 0.64453129] | [0.11424633 0.67187508 0.8826287 0.89375005] | 13C NMR | 101 MHz | DMSO-d6 | 150.5, 141.7, 140.3, 127.3, 124.5, 122.5, 116.1, 89.5, 74.5, 63.1, 42.9, 28.0, 3.4 | null | [(150.5, None, None), (141.7, None, None), (140.3, None, None), (127.3, None, None), (124.5, None, None), (122.5, None, None), (116.1, None, None), (89.5, None, None), (74.5, None, None), (63.1, None, None), (42.9, None, None), (28.0, None, None), (3.4, None, None)] | 14 | 13 | 13 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1C=O | 24 | 24 | [0.12460938 0.09746094 0.24492189 0.18183595] | [0.11475184 0.20937502 0.88313423 0.36093752] | 1H NMR | 400 MHz | DMSO-d6 | 2.08 (s, 3H), 7.37 (td, J = 7.5, 1.1 Hz, 1H), 7.69 (ddd, J = 8.3, 7.5, 1.6 Hz, 1H), 7.90 (dd, J = 7.5, 1.6 Hz, 1H), 8.10 (d, J = 8.3 Hz, 1H), 9.98 (s, 1H), 11.14 (s, 1H) | null | [('s', [], '3H', 2.08, 2.08), ('td', ['7.5Hz', '1.1Hz'], '1H', 7.37, 7.37), ('ddd', ['8.3Hz', '7.5Hz', '1.6Hz'], '1H', 7.69, 7.69), ('dd', ['7.5Hz', '1.6Hz'], '1H', 7.9, 7.9), ('d', ['8.3Hz'], '1H', 8.1, 8.1), ('s', [], '1H', 9.98, 9.98), ('s', [], '1H', 11.14, 11.14)] | 9 | 7 | 9 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1C=O | 24 | 24 | [0.12460938 0.09746094 0.24492189 0.18183595] | [0.11475184 0.20937502 0.88313423 0.36093752] | 13C NMR | 101 MHz | DMSO-d6 | 194.3, 151.1, 138.8, 135.4, 133.5, 124.6, 121.4, 121.3, 85.9, 75.2, 3.1 | null | [(194.3, None, None), (151.1, None, None), (138.8, None, None), (135.4, None, None), (133.5, None, None), (124.6, None, None), (121.4, None, None), (121.3, None, None), (85.9, None, None), (75.2, None, None), (3.1, None, None)] | 11 | 11 | 11 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1C=C(C)C | 24 | 24 | [0.12435663 0.40859377 0.24568017 0.49296878] | [0.11424633 0.53437505 0.8826287 0.77812503] | 1H NMR | 400 MHz | DMSO-d6 | 1.67 (s, 3H), 1.87 (d, J = 1.3 Hz, 3H), 2.02 (s, 3H), 6.21 (s, 1H), 7.1-7.29 (m, 3H), 7.41 (d, J = 7.5 Hz, 1H), 9.74 (s, 1H) | null | [('s', [], '3H', 1.67, 1.67), ('d', ['1.3Hz'], '3H', 1.87, 1.87), ('s', [], '3H', 2.02, 2.02), ('s', [], '1H', 6.21, 6.21), ('m', [], '3H', 7.29, 7.1), ('d', ['7.5Hz'], '1H', 7.41, 7.41), ('s', [], '1H', 9.74, 9.74)] | 15 | 8 | 15 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1C=C(C)C | 24 | 24 | [0.12435663 0.40859377 0.24568017 0.49296878] | [0.11424633 0.53437505 0.8826287 0.77812503] | 13C NMR | 101 MHz | DMSO-d6 | 150.9, 136.1, 134.6, 132.5, 129.8, 126.5, 125.3, 125.2, 121.3, 83.9, 75.8, 26.2, 19.2, 3.2 | null | [(150.9, None, None), (136.1, None, None), (134.6, None, None), (132.5, None, None), (129.8, None, None), (126.5, None, None), (125.3, None, None), (125.2, None, None), (121.3, None, None), (83.9, None, None), (75.8, None, None), (26.2, None, None), (19.2, None, None), (3.2, None, None)] | 14 | 13 | 14 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2CC(C)(C)O1 | 24 | 25 | [0.12460938 0.79257819 0.25579046 0.88593755] | [0.11525736 0.09394532 0.8826287 0.3138672 ] | 1H NMR | 400 MHz | DMSO-d6 | 1.24 (s, 6H), 1.98 (s, 3H), 2.97 (s, 2H), 7.08-7.17 (m, 3H), 7.21-7.27 (m, 1H) | null | [('s', [], '6H', 1.24, 1.24), ('s', [], '3H', 1.98, 1.98), ('s', [], '2H', 2.97, 2.97), ('m', [], '3H', 7.17, 7.08), ('m', [], '1H', 7.27, 7.21)] | 15 | 7 | 15 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2CC(C)(C)O1 | 24 | 25 | [0.12460938 0.79257819 0.25579046 0.88593755] | [0.11525736 0.09394532 0.8826287 0.3138672 ] | 13C NMR | 101 MHz | DMSO-d6 | 143.0, 138.5, 132.3, 129.6, 127.3, 127.2, 125.4, 86.4, 80.8, 77.5, 45.3, 28.0, 3.1 | null | [(143.0, None, None), (138.5, None, None), (132.3, None, None), (129.6, None, None), (127.3, None, None), (127.2, None, None), (125.4, None, None), (86.4, None, None), (80.8, None, None), (77.5, None, None), (45.3, None, None), (28.0, None, None), (3.1, None, None)] | 14 | 13 | 13 |
10.1021_jacs.9b13391 | CC#Cc1nc2ccccc2o1 | 25 | 25 | [0.12435663 0.35039066 0.26994486 0.39140628] | [0.11374082 0.41953127 0.8826287 0.6398438 ] | 1H NMR | 400 MHz | DMSO-d6 | 2.23 (s, 3H), 7.42 (td, J = 7.7, 1.3 Hz, 1H), 7.45-7.51 (m, 1H), 7.71 (ddd, J = 8.1, 1.3, 0.6 Hz, 1H), 7.76 (ddd, J = 7.7, 1.3, 0.6 Hz, 1H) | null | [('s', [], '3H', 2.23, 2.23), ('td', ['7.7Hz', '1.3Hz'], '1H', 7.42, 7.42), ('m', [], '1H', 7.51, 7.45), ('ddd', ['8.1Hz', '1.3Hz', '0.6Hz'], '1H', 7.71, 7.71), ('ddd', ['7.7Hz', '1.3Hz', '0.6Hz'], '1H', 7.76, 7.76)] | 7 | 5 | 7 |
10.1021_jacs.9b13391 | CC#Cc1nc2ccccc2o1 | 25 | 25 | [0.12435663 0.35039066 0.26994486 0.39140628] | [0.11374082 0.41953127 0.8826287 0.6398438 ] | 13C NMR | 101 MHz | DMSO-d6 | 149.4, 146.7, 140.1, 126.5, 125.2, 119.9, 110.7, 93.6, 68.3, 3.8 | null | [(149.4, None, None), (146.7, None, None), (140.1, None, None), (126.5, None, None), (125.2, None, None), (119.9, None, None), (110.7, None, None), (93.6, None, None), (68.3, None, None), (3.8, None, None)] | 10 | 10 | 10 |
10.1021_jacs.9b13391 | CC(C)(C)OC(=O)N1C(=O)C(C)(C)Oc2ccccc21 | 25 | 25 | [0.12435663 0.6640625 0.231273 0.76718756] | [0.11475184 0.79453131 0.8826287 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 1.51 (s, 6H), 1.62 (s, 9H), 6.96-7.08 (m, 4H) | null | [('s', [], '6H', 1.51, 1.51), ('s', [], '9H', 1.62, 1.62), ('m', [], '4H', 7.08, 6.96)] | 19 | 6 | 19 |
10.1021_jacs.9b13391 | CC(C)(C)OC(=O)N1C(=O)C(C)(C)Oc2ccccc21 | 25 | 25 | [0.12435663 0.6640625 0.231273 0.76718756] | [0.11475184 0.79453131 0.8826287 0.89921878] | 13C NMR | 101 MHz | CDCl3 | 167.9, 150.5, 143.1, 126.7, 125.2, 122.5, 118.3, 116.8, 85.8, 78.2, 27.8, 23.5 | null | [(167.9, None, None), (150.5, None, None), (143.1, None, None), (126.7, None, None), (125.2, None, None), (122.5, None, None), (118.3, None, None), (116.8, None, None), (85.8, None, None), (78.2, None, None), (27.8, None, None), (23.5, None, None)] | 15 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2OC1(C)C | 26 | 26 | [0.12435663 0.29218751 0.26868107 0.35859376] | [0.11576287 0.38632815 0.88212326 0.53789066] | 1H NMR | 400 MHz | DMSO-d6 | 1.44 (s, 6H), 2.12 (s, 3H), 6.87 (dd, J = 8.0, 1.3 Hz, 1H), 6.98 (td, J = 7.7, 1.3 Hz, 1H), 7.12-7.21 (m, 1H), 7.23 (dd, J = 7.7, 1.6 Hz, 1H) | null | [('s', [], '6H', 1.44, 1.44), ('s', [], '3H', 2.12, 2.12), ('dd', ['8.0Hz', '1.3Hz'], '1H', 6.87, 6.87), ('td', ['7.7Hz', '1.3Hz'], '1H', 6.98, 6.98), ('m', [], '1H', 7.21, 7.12), ('dd', ['7.7Hz', '1.6Hz'], '1H', 7.23, 7.23)] | 13 | 6 | 13 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2OC1(C)C | 26 | 26 | [0.12435663 0.29218751 0.26868107 0.35859376] | [0.11576287 0.38632815 0.88212326 0.53789066] | 13C NMR | 101 MHz | DMSO-d6 | 152.7, 144.9, 132.4, 129.4, 126.6, 122.0, 116.2, 93.9, 76.7, 74.3, 24.0, 4.0 | null | [(152.7, None, None), (144.9, None, None), (132.4, None, None), (129.4, None, None), (126.6, None, None), (122.0, None, None), (116.2, None, None), (93.9, None, None), (76.7, None, None), (74.3, None, None), (24.0, None, None), (4.0, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | C/C(=N\S(=O)C(C)(C)C)c1ccccc1O | 27 | 27 | [0.12435663 0.09589845 0.2454274 0.18964845] | [0.11374082 0.21796876 0.88212326 0.43906252] | 13C NMR | 101 MHz | DMSO-d6 | 182.2, 160.4, 134.6, 130.3, 120.0, 119.0, 117.6, 56.3, 21.5, 20.7 | null | [(182.2, None, None), (160.4, None, None), (134.6, None, None), (130.3, None, None), (120.0, None, None), (119.0, None, None), (117.6, None, None), (56.3, None, None), (21.5, None, None), (20.7, None, None)] | 12 | 10 | 10 |
10.1021_jacs.9b13391 | CC(C)(C)S(=O)NC(C)(C)c1ccccc1O | 27 | 27 | [0.12435663 0.48554692 0.24618568 0.57929692] | [0.11475184 0.60781255 0.8826287 0.82812508] | 1H NMR | 400 MHz | DMSO-d6 | 1.10 (s, 9H), 1.58 (s, 3H), 1.63 (s, 3H), 5.55 (s, 1H), 6.76 (td, J = 7.6, 1.3 Hz, 1H), 6.80 (dd, J = 8.0, 1.3 Hz, 1H), 7.07 (ddd, J = 8.0, 7.6, 1.6 Hz, 1H), 7.27 (dd, J = 7.6, 1.6 Hz, 1H), 9.74 (s, 1H) | null | [('s', [], '9H', 1.1, 1.1), ('s', [], '3H', 1.58, 1.58), ('s', [], '3H', 1.63, 1.63), ('s', [], '1H', 5.55, 5.55), ('td', ['7.6Hz', '1.3Hz'], '1H', 6.76, 6.76), ('dd', ['8.0Hz', '1.3Hz'], '1H', 6.8, 6.8), ('ddd', ['8.0Hz', '7.6Hz', '1.6Hz'], '1H', 7.07, 7.07), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.27, 7.27), ('s', [], '1H... | 21 | 8 | 21 |
10.1021_jacs.9b13391 | CC(C)(C)S(=O)NC(C)(C)c1ccccc1O | 27 | 27 | [0.12435663 0.48554692 0.24618568 0.57929692] | [0.11475184 0.60781255 0.8826287 0.82812508] | 13C NMR | 101 MHz | DMSO-d6 | 154.7, 132.6, 127.8, 126.0, 118.9, 116.3, 57.2, 54.7, 28.6, 28.4, 22.3 | null | [(154.7, None, None), (132.6, None, None), (127.8, None, None), (126.0, None, None), (118.9, None, None), (116.3, None, None), (57.2, None, None), (54.7, None, None), (28.6, None, None), (28.4, None, None), (22.3, None, None)] | 13 | 10 | 11 |
10.1021_jacs.9b13391 | CC#CC(=O)NC(C)(C)c1ccccc1O | 28 | 28 | [0.12486213 0.09584962 0.2727252 0.18925782] | [0.11424633 0.23027345 0.88161773 0.33574222] | 1H NMR | 400 MHz | DMSO-d6 | 1.61 (s, 6H), 1.93 (s, 3H), 6.69 (td, J = 7.8, 1.2 Hz, 1H), 6.74 (dd, J = 7.8, 1.2 Hz, 1H), 7.00 (td, J = 7.8, 1.6 Hz, 1H), 7.06 (dd, J = 7.8, 1.6 Hz, 1H), 8.28 (s, 1H), 9.31 (s, 1H) | null | [('s', [], '6H', 1.61, 1.61), ('s', [], '3H', 1.93, 1.93), ('td', ['7.8Hz', '1.2Hz'], '1H', 6.69, 6.69), ('dd', ['7.8Hz', '1.2Hz'], '1H', 6.74, 6.74), ('td', ['7.8Hz', '1.6Hz'], '1H', 7.0, 7.0), ('dd', ['7.8Hz', '1.6Hz'], '1H', 7.06, 7.06), ('s', [], '1H', 8.28, 8.28), ('s', [], '1H', 9.31, 9.31)] | 15 | 8 | 15 |
10.1021_jacs.9b13391 | CC#CC(=O)NC(C)(C)c1ccccc1O | 28 | 28 | [0.12486213 0.09584962 0.2727252 0.18925782] | [0.11424633 0.23027345 0.88161773 0.33574222] | 13C NMR | 126 MHz | DMSO-d6 | 154.4, 151.4, 131.1, 127.3, 126.7, 118.3, 116.2, 80.5, 76.7, 55.4, 27.1, 3.0 | null | [(154.4, None, None), (151.4, None, None), (131.1, None, None), (127.3, None, None), (126.7, None, None), (118.3, None, None), (116.2, None, None), (80.5, None, None), (76.7, None, None), (55.4, None, None), (27.1, None, None), (3.0, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC1=NC(C)(C)c2ccccc2O1 | 28 | 28 | [0.12460938 0.69687506 0.2727252 0.77343758] | [0.11475184 0.80000005 0.88313423 0.91875003] | 1H NMR | 400 MHz | DMSO-d6 | 1.43 (s, 6H), 2.02 (s, 3H), 6.94 (dd, J = 8.1, 1.3 Hz, 1H), 7.16 (td, J = 7.5, 1.3 Hz, 1H), 7.24 (ddd, J = 8.1, 7.5, 1.6 Hz, 1H), 7.34 (dd, J = 7.5, 1.6 Hz, 1H) | null | [('s', [], '6H', 1.43, 1.43), ('s', [], '3H', 2.02, 2.02), ('dd', ['8.1Hz', '1.3Hz'], '1H', 6.94, 6.94), ('td', ['7.5Hz', '1.3Hz'], '1H', 7.16, 7.16), ('ddd', ['8.1Hz', '7.5Hz', '1.6Hz'], '1H', 7.24, 7.24), ('dd', ['7.5Hz', '1.6Hz'], '1H', 7.34, 7.34)] | 13 | 6 | 13 |
10.1021_jacs.9b13391 | CC#CC1=NC(C)(C)c2ccccc2O1 | 28 | 28 | [0.12460938 0.69687506 0.2727252 0.77343758] | [0.11475184 0.80000005 0.88313423 0.91875003] | 13C NMR | 101 MHz | DMSO-d6 | 147.0, 136.4, 128.1, 127.3, 125.6, 125.2, 114.8, 84.1, 73.0, 53.1, 32.1, 3.1 | null | [(147.0, None, None), (136.4, None, None), (128.1, None, None), (127.3, None, None), (125.6, None, None), (125.2, None, None), (114.8, None, None), (84.1, None, None), (73.0, None, None), (53.1, None, None), (32.1, None, None), (3.1, None, None)] | 13 | 12 | 12 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2C(C)(C)N1 | 29 | 29 | [0.35284927 0.25859376 0.49843752 0.33359377] | [0.11424633 0.36425785 0.8826287 0.63281254] | 1H NMR | 400 MHz | DMSO-d6 | 1.32 (s, 1.2H), 1.40 (s, 4.8H), 1.99 (s, 0.6H), 2.01 (s, 2.4H), 6.74 (dd, J = 7.9, 1.2 Hz, 0.2H), 6.83 (dd, J = 7.8, 1.3 Hz, 0.8H), 6.93 (td, J = 7.5, 1.2 Hz, 0.2H), 6.98 (td, J = 7.4, 1.3 Hz, 0.8H), 7.04-7.17 (m, 2H), 7.72 (s, 0.8H), 9.59 (s, 0.2H) | null | [('s', [], '1.2H', 1.32, 1.32), ('s', [], '4.8H', 1.4, 1.4), ('s', [], '0.6H', 1.99, 1.99), ('s', [], '2.4H', 2.01, 2.01), ('dd', ['7.9Hz', '1.2Hz'], '0.2H', 6.74, 6.74), ('dd', ['7.8Hz', '1.3Hz'], '0.8H', 6.83, 6.83), ('td', ['7.5Hz', '1.2Hz'], '0.2H', 6.93, 6.93), ('td', ['7.4Hz', '1.3Hz'], '0.8H', 6.98, 6.98), ('m',... | 14 | 7 | 14 |
10.1021_jacs.9b13391 | CC#Cc1nc2ccccc2c(=O)o1 | 29 | 29 | [0.12460938 0.67226564 0.27221969 0.74882816] | [0.11525736 0.77734383 0.88363977 0.8820313 ] | 1H NMR | 400 MHz | DMSO-d6 | 2.18 (s, 3H), 7.57-7.68 (m, 2H), 7.93 (ddd, J = 7.9, 7.4, 1.5 Hz, 1H), 8.11 (dd, J = 7.9, 1.1 Hz, 1H) | null | [('s', [], '3H', 2.18, 2.18), ('m', [], '2H', 7.68, 7.57), ('ddd', ['7.9Hz', '7.4Hz', '1.5Hz'], '1H', 7.93, 7.93), ('dd', ['7.9Hz', '1.1Hz'], '1H', 8.11, 8.11)] | 7 | 5 | 7 |
10.1021_jacs.9b13391 | CC#Cc1nc2ccccc2c(=O)o1 | 29 | 29 | [0.12460938 0.67226564 0.27221969 0.74882816] | [0.11525736 0.77734383 0.88363977 0.8820313 ] | 13C NMR | 101 MHz | DMSO-d6 | 158.4, 145.8, 142.5, 136.8, 129.2, 128.0, 126.6, 117.9, 90.7, 72.6, 3.6 | null | [(158.4, None, None), (145.8, None, None), (142.5, None, None), (136.8, None, None), (129.2, None, None), (128.0, None, None), (126.6, None, None), (117.9, None, None), (90.7, None, None), (72.6, None, None), (3.6, None, None)] | 11 | 11 | 11 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1CO | 30 | 30 | [0.12435663 0.29335939 0.24264708 0.37695316] | [0.11525736 0.40429691 0.88363977 0.60273442] | 1H NMR | 400 MHz | DMSO-d6 | 2.04 (s, 3H), 4.49 (d, J = 5.5 Hz, 2H), 5.34 (t, J = 5.5 Hz, 1H), 7.18 (t, J = 7.4 Hz, 1H), 7.21-7.27 (m, 1H), 7.41 (d, J = 7.4 Hz, 1H), 7.47 (d, J = 7.4 Hz, 1H), 9.88 (s, 1H) | null | [('s', [], '3H', 2.04, 2.04), ('d', ['5.5Hz'], '2H', 4.49, 4.49), ('t', ['5.5Hz'], '1H', 5.34, 5.34), ('t', ['7.4Hz'], '1H', 7.18, 7.18), ('m', [], '1H', 7.27, 7.21), ('d', ['7.4Hz'], '1H', 7.41, 7.41), ('d', ['7.4Hz'], '1H', 7.47, 7.47), ('s', [], '1H', 9.88, 9.88)] | 11 | 8 | 11 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1ccccc1CO | 30 | 30 | [0.12435663 0.29335939 0.24264708 0.37695316] | [0.11525736 0.40429691 0.88363977 0.60273442] | 13C NMR | 101 MHz | DMSO-d6 | 150.8, 134.9, 134.4, 127.3, 127.0, 125.3, 124.1, 84.1, 75.6, 60.1, 3.1 | null | [(150.8, None, None), (134.9, None, None), (134.4, None, None), (127.3, None, None), (127.0, None, None), (125.3, None, None), (124.1, None, None), (84.1, None, None), (75.6, None, None), (60.1, None, None), (3.1, None, None)] | 11 | 11 | 11 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2CO1 | 30 | 30 | [0.12435663 0.6398438 0.27146141 0.70078131] | [0.11475184 0.72890627 0.88161773 0.8351563 ] | 1H NMR | 500 MHz | CDCl3 | 2.04 (s, 3H), 5.27 (s, 2H), 6.88-6.99 (m, 1H), 7.13-7.22 (m, 2H), 7.22-7.31 (m, 1H) | null | [('s', [], '3H', 2.04, 2.04), ('s', [], '2H', 5.27, 5.27), ('m', [], '1H', 6.99, 6.88), ('m', [], '2H', 7.22, 7.13), ('m', [], '1H', 7.31, 7.22)] | 9 | 6 | 9 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2CO1 | 30 | 30 | [0.12435663 0.6398438 0.27146141 0.70078131] | [0.11475184 0.72890627 0.88161773 0.8351563 ] | 13C NMR | 126 MHz | CDCl3 | 144.8, 138.9, 129.2, 127.4, 124.8, 123.9, 122.1, 86.7, 73.9, 66.8, 4.3 | null | [(144.8, None, None), (138.9, None, None), (129.2, None, None), (127.4, None, None), (124.8, None, None), (123.9, None, None), (122.1, None, None), (86.7, None, None), (73.9, None, None), (66.8, None, None), (4.3, None, None)] | 11 | 11 | 11 |
10.1021_jacs.9b13391 | CN1CCC(O)(c2ccccc2N)CC1 | 31 | 31 | [0.12460938 0.26777345 0.22571232 0.36933595] | [0.11424633 0.39687502 0.8826287 0.57187502] | 1H NMR | 400 MHz | DMSO-d6 | 1.78-1.85 (m, 2H), 1.99-2.06 (m, 2H), 2.17 (s, 3H), 2.35-2.41 (m, 2H), 2.49-2.53 (m, 2H), 4.96 (s, 1H), 5.35 (s, 2H), 6.49 (ddd, J = 7.8, 7.3, 1.3 Hz, 1H), 6.60 (dd, J = 7.9, 1.3 Hz, 1H), 6.91 (ddd, J = 7.9, 7.3, 1.5 Hz, 1H), 7.01 (dd, J = 7.8, 1.5 Hz, 1H) | null | [('m', [], '2H', 1.85, 1.78), ('m', [], '2H', 2.06, 1.99), ('s', [], '3H', 2.17, 2.17), ('m', [], '2H', 2.41, 2.35), ('m', [], '2H', 2.53, 2.49), ('s', [], '1H', 4.96, 4.96), ('s', [], '2H', 5.35, 5.35), ('ddd', ['7.8Hz', '7.3Hz', '1.3Hz'], '1H', 6.49, 6.49), ('dd', ['7.9Hz', '1.3Hz'], '1H', 6.6, 6.6), ('ddd', ['7.9Hz'... | 18 | 9 | 18 |
10.1021_jacs.9b13391 | CN1CCC(O)(c2ccccc2N)CC1 | 31 | 31 | [0.12460938 0.26777345 0.22571232 0.36933595] | [0.11424633 0.39687502 0.8826287 0.57187502] | 13C NMR | 126 MHz | DMSO-d6 | 147.4, 130.7, 127.2, 124.8, 116.2, 115.7, 69.9, 51.0, 46.1, 34.8 | null | [(147.4, None, None), (130.7, None, None), (127.2, None, None), (124.8, None, None), (116.2, None, None), (115.7, None, None), (69.9, None, None), (51.0, None, None), (46.1, None, None), (34.8, None, None)] | 12 | 10 | 10 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2C2(CCN(C)CC2)O1 | 32 | 32 | [0.12460938 0.09746094 0.27247243 0.21171876] | [0.11525736 0.26289063 0.8826287 0.39101564] | 1H NMR | 400 MHz | CDCl3 | 1.97-2.09 (m, 7H), 2.32 (s, 3H), 2.43 (td, J = 11.7, 3.4 Hz, 2H), 2.64-2.72 (m, 2H), 6.98-7.05 (m, 1H), 7.09-7.15 (m, 2H), 7.16-7.21 (m, 1H) | null | [('m', [], '7H', 2.09, 1.97), ('s', [], '3H', 2.32, 2.32), ('td', ['11.7Hz', '3.4Hz'], '2H', 2.43, 2.43), ('m', [], '2H', 2.72, 2.64), ('m', [], '1H', 7.05, 6.98), ('m', [], '2H', 7.15, 7.09), ('m', [], '1H', 7.21, 7.16)] | 18 | 8 | 18 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccccc2C2(CCN(C)CC2)O1 | 32 | 32 | [0.12460938 0.09746094 0.27247243 0.21171876] | [0.11525736 0.26289063 0.8826287 0.39101564] | 13C NMR | 101 MHz | CDCl3 | 143.8, 138.5, 130.1, 128.8, 127.7, 125.1, 122.4, 86.0, 77.7, 74.6, 50.7, 46.3, 36.0, 4.4 | null | [(143.8, None, None), (138.5, None, None), (130.1, None, None), (128.8, None, None), (127.7, None, None), (125.1, None, None), (122.4, None, None), (86.0, None, None), (77.7, None, None), (74.6, None, None), (50.7, None, None), (46.3, None, None), (36.0, None, None), (4.4, None, None)] | 16 | 14 | 14 |
10.1021_jacs.9b13391 | CN(C)CC#CC(=O)Nc1ccccc1C(C)(C)O | 32 | 33 | [0.12486213 0.76992189 0.291682 0.87031255] | [0.11424633 0.09355469 0.8826287 0.35957032] | 1H NMR | 500 MHz | CD3CN | 1.61 (s, 6H), 2.27 (s, 6H), 3.41 (s, 2H), 7.04-7.12 (m, 1H), 7.23-7.28 (m, 1H), 7.29-7.35 (m, 1H), 8.15 (d, J = 8.1 Hz, 1H), 10.71 (s, 1H) | null | [('s', [], '6H', 1.61, 1.61), ('s', [], '6H', 2.27, 2.27), ('s', [], '2H', 3.41, 3.41), ('m', [], '1H', 7.12, 7.04), ('m', [], '1H', 7.28, 7.23), ('m', [], '1H', 7.35, 7.29), ('d', ['8.1Hz'], '1H', 8.15, 8.15), ('s', [], '1H', 10.71, 10.71)] | 20 | 9 | 19 |
10.1021_jacs.9b13391 | CN(C)CC#CC(=O)Nc1ccccc1C(C)(C)O | 32 | 33 | [0.12486213 0.76992189 0.291682 0.87031255] | [0.11424633 0.09355469 0.8826287 0.35957032] | 13C NMR | 126 MHz | CD3CN | 150.9, 137.5, 136.7, 128.6, 126.7, 125.0, 123.2, 82.4, 81.7, 74.8, 48.0, 44.2, 30.5 | null | [(150.9, None, None), (137.5, None, None), (136.7, None, None), (128.6, None, None), (126.7, None, None), (125.0, None, None), (123.2, None, None), (82.4, None, None), (81.7, None, None), (74.8, None, None), (48.0, None, None), (44.2, None, None), (30.5, None, None)] | 15 | 13 | 13 |
10.1021_jacs.9b13391 | CN(C)CC#CC1=Nc2ccccc2C(C)(C)O1 | 33 | 33 | [0.12486213 0.38476566 0.29218751 0.48554692] | [0.11424633 0.51093755 0.8826287 0.77812503] | 1H NMR | 500 MHz | CD3CN | 1.62 (s, 6H), 2.27 (s, 6H), 3.44 (s, 2H), 7.06-7.13 (m, 1H), 7.19-7.3 (m, 3H) | null | [('s', [], '6H', 1.62, 1.62), ('s', [], '6H', 2.27, 2.27), ('s', [], '2H', 3.44, 3.44), ('m', [], '1H', 7.13, 7.06), ('m', [], '3H', 7.3, 7.19)] | 18 | 7 | 18 |
10.1021_jacs.9b13391 | CN(C)CC#CC1=Nc2ccccc2C(C)(C)O1 | 33 | 33 | [0.12486213 0.38476566 0.29218751 0.48554692] | [0.11424633 0.51093755 0.8826287 0.77812503] | 13C NMR | 126 MHz | CD3CN | 144.4, 138.7, 132.4, 129.6, 128.8, 125.6, 123.8, 85.0, 80.5, 80.3, 48.4, 44.4, 28.7 | null | [(144.4, None, None), (138.7, None, None), (132.4, None, None), (129.6, None, None), (128.8, None, None), (125.6, None, None), (123.8, None, None), (85.0, None, None), (80.5, None, None), (80.3, None, None), (48.4, None, None), (44.4, None, None), (28.7, None, None)] | 15 | 13 | 13 |
10.1021_jacs.9b13391 | Cn1cc(-c2ccnc(Nc3cccc(N)c3)n2)c2ccccc21 | 34 | 34 | [0.12448301 0.09516602 0.22406941 0.2732422 ] | [0.11424633 0.3136719 0.8826287 0.46601563] | 1H NMR | 500 MHz | DMSO-d6 | 3.88 (s, 3H), 4.93 (s, 2H), 6.22 (d, J = 7.0 Hz, 1H), 6.9-6.99 (m, 2H), 7.11-7.17 (m, 2H), 7.19 (t, J = 7.4 Hz, 1H), 7.26 (t, J = 7.4 Hz, 1H), 7.52 (d, J = 8.0 Hz, 1H), 8.26-8.32 (m, 2H), 8.64 (d, J = 8.0 Hz, 1H), 9.07 (s, 1H) | null | [('s', [], '3H', 3.88, 3.88), ('s', [], '2H', 4.93, 4.93), ('d', ['7.0Hz'], '1H', 6.22, 6.22), ('m', [], '2H', 6.99, 6.9), ('m', [], '2H', 7.17, 7.11), ('t', ['7.4Hz'], '1H', 7.19, 7.19), ('t', ['7.4Hz'], '1H', 7.26, 7.26), ('d', ['8.0Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 8.32, 8.26), ('d', ['8.0Hz'], '1H', 8.64, 8.... | 17 | 14 | 17 |
10.1021_jacs.9b13391 | Cn1cc(-c2ccnc(Nc3cccc(N)c3)n2)c2ccccc21 | 34 | 34 | [0.12448301 0.09516602 0.22406941 0.2732422 ] | [0.11424633 0.3136719 0.8826287 0.46601563] | 13C NMR | 126 MHz | DMSO-d6 | 162.0, 160.2, 156.7, 148.7, 141.4, 137.6, 132.7, 128.6, 125.6, 122.5, 122.1, 120.8, 112.6, 110.2, 107.8, 107.7, 106.8, 105.1, 33.0 | null | [(162.0, None, None), (160.2, None, None), (156.7, None, None), (148.7, None, None), (141.4, None, None), (137.6, None, None), (132.7, None, None), (128.6, None, None), (125.6, None, None), (122.5, None, None), (122.1, None, None), (120.8, None, None), (112.6, None, None), (110.2, None, None), (107.8, None, None), (107... | 19 | 19 | 19 |
10.1021_jacs.9b13391 | C=CC(=O)Nc1cccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c1 | 34 | 35 | [0.12435663 0.73203131 0.26590076 0.91953131] | [0.11424633 0.12666016 0.8826287 0.41718751] | 1H NMR | 400 MHz | DMSO-d6 | 3.90 (s, 3H), 5.75 (dd, J = 10.1, 2.0 Hz, 1H), 6.28 (dd, J = 17.0, 2.0 Hz, 1H), 6.50 (dd, J = 17.0, 10.1 Hz, 1H), 7.13-7.3 (m, 5H), 7.43 (dt, J = 6.6, 2.0 Hz, 1H), 7.53 (d, J = 8.2 Hz, 1H), 8.32 (s, 1H), 8.35 (d, J = 5.3 Hz, 1H), 8.44 (s, 1H), 8.54 (d, J = 7.7 Hz, 1H), 9.41 (s, 1H), 10.08 (s, 1H) | null | [('s', [], '3H', 3.9, 3.9), ('dd', ['10.1Hz', '2.0Hz'], '1H', 5.75, 5.75), ('dd', ['17.0Hz', '2.0Hz'], '1H', 6.28, 6.28), ('dd', ['17.0Hz', '10.1Hz'], '1H', 6.5, 6.5), ('m', [], '5H', 7.3, 7.13), ('dt', ['6.6Hz', '2.0Hz'], '1H', 7.43, 7.43), ('d', ['8.2Hz'], '1H', 7.53, 7.53), ('s', [], '1H', 8.32, 8.32), ('d', ['5.3Hz... | 19 | 16 | 19 |
10.1021_jacs.9b13391 | C=CC(=O)Nc1cccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c1 | 34 | 35 | [0.12435663 0.73203131 0.26590076 0.91953131] | [0.11424633 0.12666016 0.8826287 0.41718751] | 13C NMR | 101 MHz | DMSO-d6 | 163.0, 161.9, 160.0, 157.0, 141.2, 139.0, 137.6, 133.2, 132.1, 128.4, 126.5, 125.5, 122.1, 122.1, 120.8, 114.8, 112.8, 112.5, 110.6, 110.3, 107.2, 33.0 | null | [(163.0, None, None), (161.9, None, None), (160.0, None, None), (157.0, None, None), (141.2, None, None), (139.0, None, None), (137.6, None, None), (133.2, None, None), (132.1, None, None), (128.4, None, None), (126.5, None, None), (125.5, None, None), (122.1, None, None), (122.1, None, None), (120.8, None, None), (114... | 22 | 22 | 22 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1cccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c1 | 35 | 35 | [0.12359835 0.45429688 0.27323071 0.66054689] | [0.11475184 0.7101563 0.88313423 0.88593755] | 1H NMR | 400 MHz | DMSO-d6 | 2.05 (s, 3H), 3.89 (s, 3H), 7.13 (d, J = 8.3 Hz, 1H), 7.17-7.3 (m, 4H), 7.46-7.56 (m, 2H), 8.18 (t, J = 2.1 Hz, 1H), 8.3-8.4 (m, 2H), 8.56 (d, J = 7.9 Hz, 1H), 9.41 (s, 1H), 10.52 (s, 1H) | null | [('s', [], '3H', 2.05, 2.05), ('s', [], '3H', 3.89, 3.89), ('d', ['8.3Hz'], '1H', 7.13, 7.13), ('m', [], '4H', 7.3, 7.17), ('m', [], '2H', 7.56, 7.46), ('t', ['2.1Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 8.4, 8.3), ('d', ['7.9Hz'], '1H', 8.56, 8.56), ('s', [], '1H', 9.41, 9.41), ('s', [], '1H', 10.52, 10.52)] | 19 | 15 | 19 |
10.1021_jacs.9b13391 | CC#CC(=O)Nc1cccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c1 | 35 | 35 | [0.12359835 0.45429688 0.27323071 0.66054689] | [0.11475184 0.7101563 0.88313423 0.88593755] | 13C NMR | 101 MHz | DMSO-d6 | 161.9, 160.0, 156.9, 150.4, 141.2, 138.5, 137.6, 133.0, 128.4, 125.5, 122.3, 122.1, 120.8, 115.2, 113.0, 112.5, 111.1, 110.3, 107.2, 83.8, 76.0, 32.9, 3.2 | null | [(161.9, None, None), (160.0, None, None), (156.9, None, None), (150.4, None, None), (141.2, None, None), (138.5, None, None), (137.6, None, None), (133.0, None, None), (128.4, None, None), (125.5, None, None), (122.3, None, None), (122.1, None, None), (120.8, None, None), (115.2, None, None), (113.0, None, None), (112... | 23 | 23 | 23 |
10.1021_jacs.9b13391 | CCOC(=O)c1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N | 36 | 36 | [0.12233456 0.14345704 0.24264708 0.34960941] | [0.11424633 0.37617188 0.88363977 0.55195317] | 1H NMR | 500 MHz | DMSO-d6 | 1.30 (t, J = 7.1 Hz, 3H), 3.89 (s, 3H), 4.23 (q, J = 7.1 Hz, 2H), 6.65 (s, 2H), 6.96 (dd, J = 8.9, 2.0 Hz, 1H), 7.2-7.25 (m, 1H), 7.25-7.31 (m, 2H), 7.47 (d, J = 2.0 Hz, 1H), 7.54 (d, J = 8.1 Hz, 1H), 7.66 (d, J = 8.9 Hz, 1H), 8.33 (s, 1H), 8.38 (d, J = 5.4 Hz, 1H), 8.64 (d, J = 7.9 Hz, 1H), 9.54 (s, 1H) | null | [('t', ['7.1Hz'], '3H', 1.3, 1.3), ('s', [], '3H', 3.89, 3.89), ('q', ['7.1Hz'], '2H', 4.23, 4.23), ('s', [], '2H', 6.65, 6.65), ('dd', ['8.9Hz', '2.0Hz'], '1H', 6.96, 6.96), ('m', [], '1H', 7.25, 7.2), ('m', [], '2H', 7.31, 7.25), ('d', ['2.0Hz'], '1H', 7.47, 7.47), ('d', ['8.1Hz'], '1H', 7.54, 7.54), ('d', ['8.9Hz'],... | 21 | 15 | 21 |
10.1021_jacs.9b13391 | CCOC(=O)c1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N | 36 | 36 | [0.12233456 0.14345704 0.24264708 0.34960941] | [0.11424633 0.37617188 0.88363977 0.55195317] | 13C NMR | 126 MHz | DMSO-d6 | 167.2, 162.2, 159.7, 156.6, 152.4, 145.9, 137.7, 133.1, 131.1, 125.5, 122.3, 122.3, 120.9, 112.3, 110.4, 108.0, 107.3, 103.8, 102.7, 59.3, 33.0, 14.4 | null | [(167.2, None, None), (162.2, None, None), (159.7, None, None), (156.6, None, None), (152.4, None, None), (145.9, None, None), (137.7, None, None), (133.1, None, None), (131.1, None, None), (125.5, None, None), (122.3, None, None), (122.3, None, None), (120.9, None, None), (112.3, None, None), (110.4, None, None), (108... | 22 | 22 | 22 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)ccc2C(C)(C)O1 | 37 | 37 | [0.12385112 0.09726563 0.24264708 0.31796877] | [0.11424633 0.35917972 0.88363977 0.88125002] | 1H NMR | 400 MHz | DMSO-d6 | 1.59 (s, 6H), 2.07 (s, 3H), 3.90 (s, 3H), 7.16-7.25 (m, 3H), 7.28 (ddd, J = 8.2, 7.1, 1.2 Hz, 1H), 7.54 (d, J = 8.2 Hz, 1H), 7.62 (d, J = 2.2 Hz, 1H), 7.68 (dd, J = 8.2, 2.2 Hz, 1H), 8.31 (s, 1H), 8.34 (d, J = 5.4 Hz, 1H), 8.64 (d, J = 7.8 Hz, 1H), 9.44 (s, 1H) | null | [('s', [], '6H', 1.59, 1.59), ('s', [], '3H', 2.07, 2.07), ('s', [], '3H', 3.9, 3.9), ('m', [], '3H', 7.25, 7.16), ('ddd', ['8.2Hz', '7.1Hz', '1.2Hz'], '1H', 7.28, 7.28), ('d', ['8.2Hz'], '1H', 7.54, 7.54), ('d', ['2.2Hz'], '1H', 7.62, 7.62), ('dd', ['8.2Hz', '2.2Hz'], '1H', 7.68, 7.68), ('s', [], '1H', 8.31, 8.31), ('... | 23 | 14 | 23 |
10.1021_jacs.9b13391 | CC#CC1=Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)ccc2C(C)(C)O1 | 37 | 37 | [0.12385112 0.09726563 0.24264708 0.31796877] | [0.11424633 0.35917972 0.88363977 0.88125002] | 13C NMR | 101 MHz | DMSO-d6 | 162.2, 160.0, 156.7, 143.1, 141.0, 137.6, 137.5, 132.8, 125.5, 123.9, 122.8, 122.5, 122.2, 120.8, 118.0, 114.7, 112.4, 110.2, 107.4, 86.0, 79.1, 74.6, 33.0, 28.3, 3.3 | null | [(162.2, None, None), (160.0, None, None), (156.7, None, None), (143.1, None, None), (141.0, None, None), (137.6, None, None), (137.5, None, None), (132.8, None, None), (125.5, None, None), (123.9, None, None), (122.8, None, None), (122.5, None, None), (122.2, None, None), (120.8, None, None), (118.0, None, None), (114... | 26 | 25 | 25 |
10.1021_jacs.9b13391 | CCOC(=O)Cc1ncc(Oc2ccnc3cc(OC)ccc23)cc1OC | 38 | 38 | [0.12208181 0.15351563 0.37079506 0.29179689] | [0.11475184 0.34179691 0.8826287 0.58476566] | 1H NMR | 400 MHz | DMSO-d6 | 1.19 (t, J = 7.1 Hz, 3H), 3.81 (s, 2H), 3.82 (s, 3H), 3.95 (s, 3H), 4.11 (q, J = 7.1 Hz, 2H), 6.57 (d, J = 5.2 Hz, 1H), 7.31 (dd, J = 9.1, 2.5 Hz, 1H), 7.43 (d, J = 2.5 Hz, 1H), 7.52 (d, J = 2.3 Hz, 1H), 8.08 (d, J = 2.3 Hz, 1H), 8.22 (d, J = 9.1 Hz, 1H), 8.65 (d, J = 5.2 Hz, 1H) | null | [('t', ['7.1Hz'], '3H', 1.19, 1.19), ('s', [], '2H', 3.81, 3.81), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.95, 3.95), ('q', ['7.1Hz'], '2H', 4.11, 4.11), ('d', ['5.2Hz'], '1H', 6.57, 6.57), ('dd', ['9.1Hz', '2.5Hz'], '1H', 7.31, 7.31), ('d', ['2.5Hz'], '1H', 7.43, 7.43), ('d', ['2.3Hz'], '1H', 7.52, 7.52), ('d', ... | 20 | 12 | 20 |
10.1021_jacs.9b13391 | COc1ccc2c(Oc3cnc(CC(=O)O)c(OC)c3)ccnc2c1 | 38 | 38 | [0.12233456 0.65703128 0.35284927 0.79453131] | [0.11626839 0.82187506 0.8826287 0.90468752] | 1H NMR | 400 MHz | DMSO-d6 | 3.29 (s, 2H), 3.82 (s, 3H), 3.95 (s, 3H), 6.57 (d, J = 5.2 Hz, 1H), 7.31 (dd, J = 9.1, 2.5 Hz, 1H), 7.43 (d, J = 2.5 Hz, 1H), 7.51 (d, J = 2.3 Hz, 1H), 8.07 (d, J = 2.3 Hz, 1H), 8.22 (d, J = 9.1 Hz, 1H), 8.65 (d, J = 5.2 Hz, 1H), 12.34 (s, 1H) | null | [('s', [], '2H', 3.29, 3.29), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.95, 3.95), ('d', ['5.2Hz'], '1H', 6.57, 6.57), ('dd', ['9.1Hz', '2.5Hz'], '1H', 7.31, 7.31), ('d', ['2.5Hz'], '1H', 7.43, 7.43), ('d', ['2.3Hz'], '1H', 7.51, 7.51), ('d', ['2.3Hz'], '1H', 8.07, 8.07), ('d', ['9.1Hz'], '1H', 8.22, 8.22), ('d', ... | 16 | 11 | 16 |
10.1021_jacs.9b13391 | COc1ccc2c(Oc3cnc(CC(=O)O)c(OC)c3)ccnc2c1 | 38 | 38 | [0.12233456 0.65703128 0.35284927 0.79453131] | [0.11626839 0.82187506 0.8826287 0.90468752] | 13C NMR | 101 MHz | DMSO-d6 | 171.3, 160.8, 160.5, 154.5, 151.8, 151.3, 150.5, 142.4, 132.4, 122.7, 118.9, 115.1, 111.8, 107.4, 103.0, 56.1, 55.5, 38.5 | null | [(171.3, None, None), (160.8, None, None), (160.5, None, None), (154.5, None, None), (151.8, None, None), (151.3, None, None), (150.5, None, None), (142.4, None, None), (132.4, None, None), (122.7, None, None), (118.9, None, None), (115.1, None, None), (111.8, None, None), (107.4, None, None), (103.0, None, None), (56.... | 18 | 18 | 18 |
10.1021_jacs.9b13391 | COc1ccc2c(Oc3cnc(CC(=O)Nc4cc(C)cc(CNC(=O)OC(C)(C)C)c4)c(OC)c3)ccnc2c1 | 39 | 39 | [0.12284008 0.25898438 0.51865811 0.39726566] | [0.11424633 0.43750004 0.8826287 0.79843756] | 1H NMR | 500 MHz | DMSO-d6 | 1.40 (s, 9H), 2.25 (s, 3H), 3.83 (s, 3H), 3.86 (s, 2H), 3.95 (s, 3H), 4.05 (d, J = 6.0 Hz, 2H), 6.56 (d, J = 5.2 Hz, 1H), 6.74 (s, 1H), 7.26 (s, 1H), 7.29-7.39 (m, 3H), 7.44 (d, J = 2.5 Hz, 1H), 7.52 (d, J = 2.2 Hz, 1H), 8.09 (d, J = 2.2 Hz, 1H), 8.23 (d, J = 9.1 Hz, 1H), 8.66 (d, J = 5.2 Hz, 1H), 10.06 (s, 1H) | null | [('s', [], '9H', 1.4, 1.4), ('s', [], '3H', 2.25, 2.25), ('s', [], '3H', 3.83, 3.83), ('s', [], '2H', 3.86, 3.86), ('s', [], '3H', 3.95, 3.95), ('d', ['6.0Hz'], '2H', 4.05, 4.05), ('d', ['5.2Hz'], '1H', 6.56, 6.56), ('s', [], '1H', 6.74, 6.74), ('s', [], '1H', 7.26, 7.26), ('m', [], '3H', 7.39, 7.29), ('d', ['2.5Hz'], ... | 34 | 18 | 34 |
10.1021_jacs.9b13391 | COc1ccc2c(Oc3cnc(CC(=O)Nc4cc(C)cc(CNC(=O)OC(C)(C)C)c4)c(OC)c3)ccnc2c1 | 39 | 39 | [0.12284008 0.25898438 0.51865811 0.39726566] | [0.11424633 0.43750004 0.8826287 0.79843756] | 13C NMR | 126 MHz | DMSO-d6 | 167.7, 160.8, 160.7, 155.7, 154.6, 151.9, 151.3, 150.3, 143.4, 140.6, 139.2, 137.6, 132.5, 122.7, 122.4, 118.9, 118.0, 115.1, 114.9, 111.8, 107.4, 102.9, 77.7, 56.2, 55.5, 43.4, 40.6, 28.3, 21.2 | null | [(167.7, None, None), (160.8, None, None), (160.7, None, None), (155.7, None, None), (154.6, None, None), (151.9, None, None), (151.3, None, None), (150.3, None, None), (143.4, None, None), (140.6, None, None), (139.2, None, None), (137.6, None, None), (132.5, None, None), (122.7, None, None), (122.4, None, None), (118... | 31 | 29 | 29 |
10.1021_jacs.9b13391 | C=CC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1 | 40 | 40 | [0.12208181 0.61328129 0.49767927 0.75156256] | [0.11424633 0.77890631 0.88060666 0.91171881] | 1H NMR | 500 MHz | DMSO-d6 | 2.25 (s, 3H), 3.82 (s, 3H), 3.85 (s, 2H), 3.94 (s, 3H), 4.27 (d, J = 6.0 Hz, 2H), 5.62 (dd, J = 10.2, 2.2 Hz, 1H), 6.13 (dd, J = 17.1, 2.2 Hz, 1H), 6.28 (dd, J = 17.1, 10.2 Hz, 1H), 6.55 (d, J = 5.2 Hz, 1H), 6.77 (s, 1H), 7.29 (s, 1H), 7.31 (dd, J = 9.1, 2.5 Hz, 1H), 7.38 (s, 1H), 7.43 (d, J = 2.5 Hz, 1H), 7.50 (d, J =... | null | [('s', [], '3H', 2.25, 2.25), ('s', [], '3H', 3.82, 3.82), ('s', [], '2H', 3.85, 3.85), ('s', [], '3H', 3.94, 3.94), ('d', ['6.0Hz'], '2H', 4.27, 4.27), ('dd', ['10.2Hz', '2.2Hz'], '1H', 5.62, 5.62), ('dd', ['17.1Hz', '2.2Hz'], '1H', 6.13, 6.13), ('dd', ['17.1Hz', '10.2Hz'], '1H', 6.28, 6.28), ('d', ['5.2Hz'], '1H', 6.... | 28 | 19 | 28 |
10.1021_jacs.9b13391 | C=CC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1 | 40 | 40 | [0.12208181 0.61328129 0.49767927 0.75156256] | [0.11424633 0.77890631 0.88060666 0.91171881] | 13C NMR | 126 MHz | DMSO-d6 | 167.8, 164.5, 160.8, 160.7, 154.6, 151.9, 151.3, 150.3, 143.3, 139.7, 139.3, 137.8, 132.5, 131.7, 125.4, 122.9, 122.7, 118.9, 118.1, 115.2, 115.1, 111.8, 107.4, 102.9, 56.2, 55.5, 42.2, 40.5, 21.2 | null | [(167.8, None, None), (164.5, None, None), (160.8, None, None), (160.7, None, None), (154.6, None, None), (151.9, None, None), (151.3, None, None), (150.3, None, None), (143.3, None, None), (139.7, None, None), (139.3, None, None), (137.8, None, None), (132.5, None, None), (131.7, None, None), (125.4, None, None), (122... | 29 | 29 | 29 |
10.1021_jacs.9b13391 | COC(=O)c1cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)ccc1N | 41 | 41 | [0.12334559 0.30546876 0.46001843 0.44296877] | [0.11475184 0.47031252 0.8826287 0.80703127] | 1H NMR | 400 MHz | DMSO-d6 | 3.79 (s, 3H), 3.81 (s, 2H), 3.83 (s, 3H), 3.95 (s, 3H), 6.46 (s, 2H), 6.57 (d, J = 5.2 Hz, 1H), 6.74 (d, J = 8.9 Hz, 1H), 7.32 (dd, J = 9.1, 2.5 Hz, 1H), 7.41-7.47 (m, 2H), 7.50 (d, J = 2.3 Hz, 1H), 8.03 (d, J = 2.5 Hz, 1H), 8.09 (d, J = 2.3 Hz, 1H), 8.23 (d, J = 9.1 Hz, 1H), 8.66 (d, J = 5.2 Hz, 1H), 9.85 (s, 1H) | null | [('s', [], '3H', 3.79, 3.79), ('s', [], '2H', 3.81, 3.81), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 3.95, 3.95), ('s', [], '2H', 6.46, 6.46), ('d', ['5.2Hz'], '1H', 6.57, 6.57), ('d', ['8.9Hz'], '1H', 6.74, 6.74), ('dd', ['9.1Hz', '2.5Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.47, 7.41), ('d', ['2.3Hz'], '1H', 7.5,... | 24 | 16 | 24 |
10.1021_jacs.9b13391 | COC(=O)c1cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)ccc1N | 41 | 41 | [0.12334559 0.30546876 0.46001843 0.44296877] | [0.11475184 0.47031252 0.8826287 0.80703127] | 13C NMR | 101 MHz | DMSO-d6 | 167.6, 167.1, 160.8, 160.6, 154.6, 151.8, 151.3, 150.3, 147.7, 143.4, 132.4, 127.5, 127.0, 122.7, 121.0, 118.9, 116.6, 115.1, 111.7, 108.1, 107.4, 102.9, 56.2, 55.5, 51.3 | null | [(167.6, None, None), (167.1, None, None), (160.8, None, None), (160.6, None, None), (154.6, None, None), (151.8, None, None), (151.3, None, None), (150.3, None, None), (147.7, None, None), (143.4, None, None), (132.4, None, None), (127.5, None, None), (127.0, None, None), (122.7, None, None), (121.0, None, None), (118... | 26 | 26 | 25 |
10.1021_jacs.9b13391 | CC#CC1=Nc2ccc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)ccc45)cc3OC)cc2C(C)(C)O1 | 42 | 42 | [0.12233456 0.09750977 0.49843752 0.23535158] | [0.11374082 0.28554689 0.88313423 0.87656256] | 1H NMR | 400 MHz | DMSO-d6 | 1.55 (s, 6H), 2.05 (s, 3H), 3.83 (s, 3H), 3.88 (s, 2H), 3.95 (s, 3H), 6.57 (d, J = 5.2 Hz, 1H), 7.03 (d, J = 8.5 Hz, 1H), 7.32 (dd, J = 9.1, 2.6 Hz, 1H), 7.41-7.49 (m, 2H), 7.52 (d, J = 2.3 Hz, 1H), 7.61 (d, J = 2.2 Hz, 1H), 8.10 (d, J = 2.3 Hz, 1H), 8.23 (d, J = 9.1 Hz, 1H), 8.66 (d, J = 5.2 Hz, 1H), 10.26 (s, 1H) | null | [('s', [], '6H', 1.55, 1.55), ('s', [], '3H', 2.05, 2.05), ('s', [], '3H', 3.83, 3.83), ('s', [], '2H', 3.88, 3.88), ('s', [], '3H', 3.95, 3.95), ('d', ['5.2Hz'], '1H', 6.57, 6.57), ('d', ['8.5Hz'], '1H', 7.03, 7.03), ('dd', ['9.1Hz', '2.6Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.49, 7.41), ('d', ['2.3Hz'], '1H', 7.52... | 28 | 16 | 28 |
10.1002_chem.201402931 | CC(C)Oc1ccccc1C(=O)O | 1 | 1 | [0.69042676 0.20332032 0.78992781 0.26738282] | [0.11940127 0.30996095 0.88003155 0.69453129] | 1H NMR | 400 MHz | CDCl3 | 11.2 (1H, br s), 8.20 (1H, dd, J = 1.6, 8.0 Hz), 7.54 (1H, app td, J = 1.6, 8.8 Hz), 7.12 (1H, t, J = 7.6 Hz), 7.05 (1H, d, J = 8.4 Hz), 4.88 (1H, sept, J = 6.0 Hz), 1.49 (6H, d, J = 6.0 Hz) | null | [('brs', [], '1H', 11.2, 11.2), ('dd', ['1.6Hz', '8.0Hz'], '1H', 8.2, 8.2), ('app td', ['1.6Hz', '8.8Hz'], '1H', 7.54, 7.54), ('t', ['7.6Hz'], '1H', 7.12, 7.12), ('d', ['8.4Hz'], '1H', 7.05, 7.05), ('hept', ['6.0Hz'], '1H', 4.88, 4.88), ('d', ['6.0Hz'], '6H', 1.49, 1.49)] | 12 | 7 | 12 |
10.1002_chem.201402931 | CC(C)Oc1ccccc1C(=O)O | 1 | 1 | [0.69042676 0.20332032 0.78992781 0.26738282] | [0.11940127 0.30996095 0.88003155 0.69453129] | 13C NMR | 101 MHz | CDCl3 | 165.6, 156.6, 135.0, 134.0, 122.4, 118.8, 114.2, 74.1, 22.2 (2C) | null | [(165.6, None, None), (156.6, None, None), (135.0, None, None), (134.0, None, None), (122.4, None, None), (118.8, None, None), (114.2, None, None), (74.1, None, None), (22.2, None, None)] | 10 | 9 | 9 |
10.1002_chem.201402931 | O=C(O)c1ccccc1Br | 3 | 3 | [0.12271796 0.16132813 0.20452995 0.20781251] | [0.12050684 0.23984377 0.88003155 0.35312502] | 1H NMR | 400 MHz | CDCl3 | 7.74 (1H, dd, J = 1.6, 7.6 Hz), 7.66 (1H, dd, J = 0.8, 8.0 Hz), 7.42 (1H, td, J = 1.1, 7.2, 7.6 Hz), 7.37 (1H, td, J = 2.0, 7.6 Hz) | null | [('dd', ['1.6Hz', '7.6Hz'], '1H', 7.74, 7.74), ('dd', ['0.8Hz', '8.0Hz'], '1H', 7.66, 7.66), ('td', ['1.1Hz', '7.2Hz', '7.6Hz'], '1H', 7.42, 7.42), ('td', ['2.0Hz', '7.6Hz'], '1H', 7.37, 7.37)] | 5 | 5 | 4 |
10.1002_chem.201402931 | [N+](c1ccc(Br)c(C(=O)O)c1)(=O)[O-] | 4 | 4 | [0.12271796 0.11250001 0.20204242 0.17695313] | [0.11995405 0.20820313 0.87947875 0.2964844 ] | 1H NMR | 400 MHz | CDCl3 | 8.55 (1H, d, J = 2.8 Hz), 8.20 (1H, dd, J = 2.8, 8.8 Hz), 7.96 (1H, d, J = 8.8) | null | [('d', ['2.8Hz'], '1H', 8.55, 8.55), ('dd', ['2.8Hz', '8.8Hz'], '1H', 8.2, 8.2), ('d', "['8.8Hz']", '1H', 7.96, 7.96)] | 4 | 4 | 3 |
10.1002_chem.201402931 | O=C(O)c1ccccc1Cl | 5 | 5 | [0.12244158 0.1123047 0.20425356 0.15800782] | [0.12050684 0.19072267 0.88113716 0.27968751] | 1H NMR | 400 MHz | CDCl3 | 7.78 (1H, dd, J = 1.2, 7.2 Hz), 7.45-7.47 (2H, m), 7.66-7.70 (2H, m) | null | [('dd', ['1.2Hz', '7.2Hz'], '1H', 7.78, 7.78), ('m', [], '2H', 7.47, 7.45), ('m', [], '2H', 7.7, 7.66)] | 5 | 5 | 5 |
10.1002_chem.201402931 | Cc1cccc(Cl)c1C(=O)O | 5 | 5 | [0.12271796 0.33828126 0.20480634 0.38515626] | [0.12050684 0.41718751 0.88003155 0.65312503] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.25 (2H, m), 7.09-7.14 (1H, m), 2.16 (3H, s) | null | [('m', [], '2H', 7.25, 7.21), ('m', [], '1H', 7.14, 7.09), ('s', [], '3H', 2.16, 2.16)] | 7 | 5 | 6 |
10.1002_chem.201402931 | O=C(O)c1cc([N+](=O)[O-])ccc1Cl | 5 | 5 | [0.12271796 0.71171878 0.20176603 0.79140626] | [0.12050684 0.80859382 0.87947875 0.89765629] | 1H NMR | 400 MHz | CDCl3 | 8.59 (1H, d, J = 2.8 Hz), 8.30 (1H, dd, J = 2.8, 8.8 Hz), 7.77 (1H, d, J = 8.8) | null | [('d', ['2.8Hz'], '1H', 8.59, 8.59), ('dd', ['2.8Hz', '8.8Hz'], '1H', 8.3, 8.3), ('d', "['8.8Hz']", '1H', 7.77, 7.77)] | 4 | 4 | 3 |
10.1002_chem.201402931 | O=C(O)c1ccccc1OCC | 6 | 6 | [0.12257978 0.11210938 0.20439175 0.15820312] | [0.12161241 0.19062501 0.88003155 0.3042969 ] | 1H NMR | 400 MHz | CDCl3 | 7.68 (1H, dd, J = 1.6, 7.6 Hz), 7.44 (1H, ddd, J = 1.8, 7.6, 8.4 Hz), 7.04 (1H, dd, J = 8.2 Hz), 6.98 (1H, t, J = 1.6, 7.4 Hz), 4.14 (2H, q, J = 6.8 Hz), 1.43 (3H, t, J = 7.0 Hz) | null | [('dd', ['1.6Hz', '7.6Hz'], '1H', 7.68, 7.68), ('ddd', ['1.8Hz', '7.6Hz', '8.4Hz'], '1H', 7.44, 7.44), ('dd', ['8.2Hz'], '1H', 7.04, 7.04), ('t', ['1.6Hz', '7.4Hz'], '1H', 6.98, 6.98), ('q', ['6.8Hz'], '2H', 4.14, 4.14), ('t', ['7.0Hz'], '3H', 1.43, 1.43)] | 10 | 7 | 9 |
10.1002_chem.201402931 | O=C(O)c1ccccc1F | 6 | 6 | [0.12299437 0.36289065 0.20480634 0.40976565] | [0.12050684 0.44062501 0.87892595 0.55468754] | 1H NMR | 400 MHz | CDCl3 | 7.90 (1H, app dt, J = 1.2, 7.6 Hz), 7.56 (1H, m), 7.25 (1H, app td, J = 0.8, 7.6 Hz), 7.20 (1H, ddd, J = 0.8, 10.8 Hz) | null | [('app dt', ['1.2Hz', '7.6Hz'], '1H', 7.9, 7.9), ('m', [], '1H', 7.56, 7.56), ('app td', ['0.8Hz', '7.6Hz'], '1H', 7.25, 7.25), ('ddd', ['0.8Hz', '10.8Hz'], '1H', 7.2, 7.2)] | 5 | 5 | 4 |
10.1002_chem.201402931 | [N+](c1ccc(F)c(C(=O)O)c1)(=O)[O-] | 6 | 6 | [0.1217506 0.61445317 0.20162783 0.67929693] | [0.12105962 0.70976565 0.87947875 0.7988282 ] | 1H NMR | 400 MHz | CDCl3 | 8.75 (1H, dd, J = 2.9, 6.3 Hz), 8.44 (1H, dt, J = 3.5, 8.9 Hz), 7.48 (1H, t, J = 9.2) | null | [('dd', ['2.9Hz', '6.3Hz'], '1H', 8.75, 8.75), ('dt', ['3.5Hz', '8.9Hz'], '1H', 8.44, 8.44), ('t', "['9.2Hz']", '1H', 7.48, 7.48)] | 4 | 4 | 3 |
10.1002_chem.201402931 | CC(C)Oc1ccccc1C(=O)O | 7 | 7 | [0.12230339 0.11015625 0.22235723 0.17382814] | [0.12161241 0.20742189 0.88113716 0.34453128] | 1H NMR | 400 MHz | CDCl3 | 8.20 (1H, dd, J = 1.6, 8.0 Hz), 7.54 (1H, app td, J = 1.6, 8.8 Hz), 7.12 (1H, t, J = 7.6 Hz), 7.05 (1H, d, J = 8.4 Hz), 4.88 (1H, sept, J = 6.0 Hz), 1.49 (6H, d, J = 6.0 Hz) | null | [('dd', ['1.6Hz', '8.0Hz'], '1H', 8.2, 8.2), ('app td', ['1.6Hz', '8.8Hz'], '1H', 7.54, 7.54), ('t', ['7.6Hz'], '1H', 7.12, 7.12), ('d', ['8.4Hz'], '1H', 7.05, 7.05), ('hept', ['6.0Hz'], '1H', 4.88, 4.88), ('d', ['6.0Hz'], '6H', 1.49, 1.49)] | 12 | 7 | 11 |
10.1002_chem.201402931 | O(c1ccccc1C(=O)O)C | 7 | 7 | [0.12244158 0.40468751 0.20425356 0.45000003] | [0.12050684 0.48281251 0.87947875 0.59609376] | 1H NMR | 400 MHz | CDCl3 | 7.70 (1H, dd, J = 2.0, 7.6 Hz), 7.47 (1H, ddd, J = 1.6, 8.4 Hz), 7.06 (1H, d, J = 8.3), 6.99 (1H, app td, J = 0.8, 7.4 Hz), 3.89 (3H, s) | null | [('dd', ['2.0Hz', '7.6Hz'], '1H', 7.7, 7.7), ('ddd', ['1.6Hz', '8.4Hz'], '1H', 7.47, 7.47), ('d', "['8.3Hz']", '1H', 7.06, 7.06), ('app td', ['0.8Hz', '7.4Hz'], '1H', 6.99, 6.99), ('s', [], '3H', 3.89, 3.89)] | 8 | 6 | 7 |
10.1002_chem.201402931 | [N+](c1ccccc1C(=O)O)(=O)[O-] | 8 | 8 | [0.12244158 0.11250001 0.20784665 0.15937501] | [0.12105962 0.19072267 0.87892595 0.27968751] | 1H NMR | 400 MHz | CDCl3 | 7.85 (2H, m), 7.73 (1H, app td, J = 1.6, 7.6 Hz), 7.68 (1H, app td, J = 1.6, 7.6 Hz) | null | [('m', [], '2H', 7.85, 7.85), ('app td', ['1.6Hz', '7.6Hz'], '1H', 7.73, 7.73), ('app td', ['1.6Hz', '7.6Hz'], '1H', 7.68, 7.68)] | 5 | 5 | 4 |
10.1002_chem.201402931 | O=C(O)c1ccccc1C(F)(F)F | 8 | 8 | [0.12271796 0.33828126 0.20480634 0.38515626] | [0.12105962 0.41640626 0.88113716 0.50546877] | 1H NMR | 400 MHz | CDCl3 | 7.82 (1H, d, J = 6.8 Hz), 7.78 (1H, dd, J = 1.2, 7.2 Hz), 7.65-7.72 (2H, m) | null | [('d', ['6.8Hz'], '1H', 7.82, 7.82), ('dd', ['1.2Hz', '7.2Hz'], '1H', 7.78, 7.78), ('m', [], '2H', 7.72, 7.65)] | 5 | 5 | 4 |
10.1002_ajoc.201600431 | Clc1ccc(-c2ncc3ccccc3n2)cc1 | 2 | 2 | [0.0627573 0.09541016 0.24108746 0.16162109] | [0.25406699 0.0909668 0.93894312 0.16875001] | 1H NMR | 500 MHz | CDCl3 | 9.44 (d, J = 1.2 Hz, 1H), 8.57 (d, J = 8.6 Hz, 2H), 8.06 (d, J = 8.0 Hz, 1H), 7.92-7.89 (m, 2H), 7.62 (dd, J = 8.0, 6.9 Hz, 1H), 7.49 (d, J = 8.6 Hz, 2H) | null | [('d', ['1.2Hz'], '1H', 9.44, 9.44), ('d', ['8.6Hz'], '2H', 8.57, 8.57), ('d', ['8.0Hz'], '1H', 8.06, 8.06), ('m', [], '2H', 7.92, 7.89), ('dd', ['8.0Hz', '6.9Hz'], '1H', 7.62, 7.62), ('d', ['8.6Hz'], '2H', 7.49, 7.49)] | 9 | 7 | 9 |
10.1002_ajoc.201600431 | Clc1ccc(-c2ncc3ccccc3n2)cc1 | 2 | 2 | [0.0627573 0.09541016 0.24108746 0.16162109] | [0.25406699 0.0909668 0.93894312 0.16875001] | 13C NMR | 125 MHz | CDCl3 | 160.5, 160.0, 150.6, 136.8, 136.5, 134.2, 129.8, 128.8, 128.5, 127.4, 127.1, 123.6 | null | [(160.5, None, None), (160.0, None, None), (150.6, None, None), (136.8, None, None), (136.5, None, None), (134.2, None, None), (129.8, None, None), (128.8, None, None), (128.5, None, None), (127.4, None, None), (127.1, None, None), (123.6, None, None)] | 14 | 12 | 12 |
10.1002_ajoc.201600431 | COc1ccc(-c2ncc3ccccc3n2)cc1 | 3 | 3 | [0.0637929 0.28789064 0.26290409 0.35390626] | [0.27809288 0.28359376 0.93894312 0.36406253] | 1H NMR | 400 MHz | CDCl3 | 9.42 (s, 1H), 8.58 (d, J = 9.2 Hz, 2H), 8.04 (d, J = 8.2 Hz, 1H), 7.90-7.85 (m, 2H), 7.58 (ddd, J = 8.2, 6.8, 1.0 Hz, 1H), 7.05 (d, J = 9.2 Hz, 2H), 3.90 (s, 3H) | null | [('s', [], '1H', 9.42, 9.42), ('d', ['9.2Hz'], '2H', 8.58, 8.58), ('d', ['8.2Hz'], '1H', 8.04, 8.04), ('m', [], '2H', 7.9, 7.85), ('ddd', ['8.2Hz', '6.8Hz', '1.0Hz'], '1H', 7.58, 7.58), ('d', ['9.2Hz'], '2H', 7.05, 7.05), ('s', [], '3H', 3.9, 3.9)] | 12 | 8 | 12 |
10.1002_ajoc.201600431 | COc1ccc(-c2ncc3ccccc3n2)cc1 | 3 | 3 | [0.0637929 0.28789064 0.26290409 0.35390626] | [0.27809288 0.28359376 0.93894312 0.36406253] | 13C NMR | 100 MHz | CDCl3 | 161.8, 160.8, 160.4, 150.8, 134.0, 130.7, 130.2, 128.3, 127.1, 126.7, 123.2, 113.9, 55.2 | null | [(161.8, None, None), (160.8, None, None), (160.4, None, None), (150.8, None, None), (134.0, None, None), (130.7, None, None), (130.2, None, None), (128.3, None, None), (127.1, None, None), (126.7, None, None), (123.2, None, None), (113.9, None, None), (55.2, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.201600431 | Cc1ccc(-c2ncc3ccccc3n2)cc1 | 3 | 3 | [0.06351675 0.52343754 0.24937225 0.58984379] | [0.26511338 0.51796876 0.94004779 0.59765629] | 1H NMR | 400 MHz | CDCl3 | 9.41 (s, 1H), 8.51 (d, J = 8.2 Hz, 2H), 8.06 (d, J = 8.2 Hz, 1H), 7.87-7.83 (m, 2H), 7.54 (dd, J = 8.2, 6.8 Hz, 1H), 7.33 (d, J = 8.2 Hz, 2H), 2.43 (s, 3H) | null | [('s', [], '1H', 9.41, 9.41), ('d', ['8.2Hz'], '2H', 8.51, 8.51), ('d', ['8.2Hz'], '1H', 8.06, 8.06), ('m', [], '2H', 7.87, 7.83), ('dd', ['8.2Hz', '6.8Hz'], '1H', 7.54, 7.54), ('d', ['8.2Hz'], '2H', 7.33, 7.33), ('s', [], '3H', 2.43, 2.43)] | 12 | 8 | 12 |
10.1002_ajoc.201600431 | Cc1ccc(-c2ncc3ccccc3n2)cc1 | 3 | 3 | [0.06351675 0.52343754 0.24937225 0.58984379] | [0.26511338 0.51796876 0.94004779 0.59765629] | 13C NMR | 100 MHz | CDCl3 | 161.1, 160.4, 150.8, 140.8, 135.3, 134.0, 129.4, 128.5, 128.5, 127.1, 127.0, 123.5, 21.4 | null | [(161.1, None, None), (160.4, None, None), (150.8, None, None), (140.8, None, None), (135.3, None, None), (134.0, None, None), (129.4, None, None), (128.5, None, None), (128.5, None, None), (127.1, None, None), (127.0, None, None), (123.5, None, None), (21.4, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.201600431 | Cc1ccccc1-c1ncc2ccccc2n1 | 4 | 4 | [0.06351675 0.14140626 0.21429997 0.20371094] | [0.23059338 0.13359376 0.93783854 0.21132814] | 1H NMR | 400 MHz | CDCl3 | 9.50 (s, 1H), 8.10 (dd, J = 8.2, 1.0 Hz, 1H), 7.95-7.89 (m, 3H), 7.65 (ddd, J = 8.2, 6.8, 1.0 Hz, 1H), 7.40-7.32 (m, 3H), 2.61 (s, 3H) | null | [('s', [], '1H', 9.5, 9.5), ('dd', ['8.2Hz', '1.0Hz'], '1H', 8.1, 8.1), ('m', [], '3H', 7.95, 7.89), ('ddd', ['8.2Hz', '6.8Hz', '1.0Hz'], '1H', 7.65, 7.65), ('m', [], '3H', 7.4, 7.32), ('s', [], '3H', 2.61, 2.61)] | 12 | 10 | 12 |
10.1002_ajoc.201600431 | Cc1ccccc1-c1ncc2ccccc2n1 | 4 | 4 | [0.06351675 0.14140626 0.21429997 0.20371094] | [0.23059338 0.13359376 0.93783854 0.21132814] | 13C NMR | 100 MHz | CDCl3 | 164.0, 160.1, 150.4, 138.6, 137.4, 134.1, 131.3, 130.6, 129.3, 128.6, 127.5, 127.0, 126.0, 122.9, 20.9 | null | [(164.0, None, None), (160.1, None, None), (150.4, None, None), (138.6, None, None), (137.4, None, None), (134.1, None, None), (131.3, None, None), (130.6, None, None), (129.3, None, None), (128.6, None, None), (127.5, None, None), (127.0, None, None), (126.0, None, None), (122.9, None, None), (20.9, None, None)] | 15 | 15 | 15 |
10.1002_ajoc.201600431 | c1csc(-c2ncc3ccccc3n2)c1 | 4 | 4 | [0.06372386 0.54609379 0.21015757 0.60234378] | [0.08947576 0.53984378 0.93894312 0.59765629] | 1H NMR | 400 MHz | CDCl3 | 9.35 (s, 1H), 8.16 (dd, J = 3.9, 1.0 Hz, 1H), 8.00 (d, J = 9.2 Hz, 1H), 7.89-7.85 (m, 2H), 7.58-7.51 (m, 2H), 7.20 (dd, J = 4.8, 3.9 Hz, 1H) | null | [('s', [], '1H', 9.35, 9.35), ('dd', ['3.9Hz', '1.0Hz'], '1H', 8.16, 8.16), ('d', ['9.2Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.89, 7.85), ('m', [], '2H', 7.58, 7.51), ('dd', ['4.8Hz', '3.9Hz'], '1H', 7.2, 7.2)] | 8 | 8 | 8 |
10.1002_ajoc.201600431 | c1csc(-c2ncc3ccccc3n2)c1 | 4 | 4 | [0.06372386 0.54609379 0.21015757 0.60234378] | [0.08947576 0.53984378 0.93894312 0.59765629] | 13C NMR | 100 MHz | CDCl3 | 160.6, 157.9, 150.6, 143.9, 134.4, 130.0, 129.2, 128.4, 128.2, 127.3, 127.0, 123.4 | null | [(160.6, None, None), (157.9, None, None), (150.6, None, None), (143.9, None, None), (134.4, None, None), (130.0, None, None), (129.2, None, None), (128.4, None, None), (128.2, None, None), (127.3, None, None), (127.0, None, None), (123.4, None, None)] | 12 | 12 | 12 |
10.1002_ajoc.201600431 | CCc1ncc2ccccc2n1 | 4 | 4 | [0.06296443 0.73593756 0.19331183 0.77578126] | [0.05799355 0.79492195 0.93783854 0.85156257] | 1H NMR | 400 MHz | CDCl3 | 9.36 (s, 1H), 7.99 (d, J = 8.2 Hz, 1H), 7.91-7.87 (m, 2H), 7.62-7.58 (m, 1H), 3.17 (q, J = 7.7 Hz, 2H), 1.48 (t, J = 7.7 Hz, 3H) | null | [('s', [], '1H', 9.36, 9.36), ('d', ['8.2Hz'], '1H', 7.99, 7.99), ('m', [], '2H', 7.91, 7.87), ('m', [], '1H', 7.62, 7.58), ('q', ['7.7Hz'], '2H', 3.17, 3.17), ('t', ['7.7Hz'], '3H', 1.48, 1.48)] | 10 | 7 | 10 |
10.1002_ajoc.201600431 | CCc1ncc2ccccc2n1 | 4 | 4 | [0.06296443 0.73593756 0.19331183 0.77578126] | [0.05799355 0.79492195 0.93783854 0.85156257] | 13C NMR | 100 MHz | CDCl3 | 168.7, 160.5, 150.4, 134.0, 127.9, 127.1, 126.9, 123.1, 33.0, 12.9 | null | [(168.7, None, None), (160.5, None, None), (150.4, None, None), (134.0, None, None), (127.9, None, None), (127.1, None, None), (126.9, None, None), (123.1, None, None), (33.0, None, None), (12.9, None, None)] | 10 | 10 | 10 |
10.1002_ajoc.201600431 | CC(C)c1ncc2ccccc2n1 | 4 | 4 | [0.06268826 0.90390631 0.19358799 0.95703132] | [0.1215103 0.90312503 0.93783854 0.91875003] | 1H NMR | 400 MHz | CDCl3 | 9.37 (s, 1H), 8.00 (d, J = 8.2 Hz, 1H), 7.90-7.85 (m, 2H), 7.59 (dd, J = 8.2, 7.3 Hz, 1H), 3.40 (sep, J = 6.8 Hz, 1H), 1.46 (d, J = 6.8 Hz, 6H) | null | [('s', [], '1H', 9.37, 9.37), ('d', ['8.2Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.9, 7.85), ('dd', ['8.2Hz', '7.3Hz'], '1H', 7.59, 7.59), ('hept', ['6.8Hz'], '1H', 3.4, 3.4), ('d', ['6.8Hz'], '6H', 1.46, 1.46)] | 12 | 7 | 12 |
10.1002_ajoc.201600431 | CC(C)c1ncc2ccccc2n1 | 4 | 4 | [0.06268826 0.90390631 0.19358799 0.95703132] | [0.1215103 0.90312503 0.93783854 0.91875003] | 13C NMR | 100 MHz | CDCl3 | 171.8, 160.5, 150.3, 133.8, 128.0, 127.0, 126.8, 123.2, 37.9, 21.7 | null | [(171.8, None, None), (160.5, None, None), (150.3, None, None), (133.8, None, None), (128.0, None, None), (127.0, None, None), (126.8, None, None), (123.2, None, None), (37.9, None, None), (21.7, None, None)] | 11 | 10 | 10 |
10.1002_ajoc.201600431 | CC(C)(C)c1ccc(-c2ncc3ccccc3n2)cc1 | 5 | 5 | [0.0637929 0.39550785 0.26235178 0.46250002] | [0.27947368 0.3902344 0.94004779 0.46757815] | 1H NMR | 500 MHz | CDCl3 | 9.45 (s, 1H), 8.53 (d, J = 8.6 Hz, 2H), 8.08 (d, J = 8.6 Hz, 1H), 7.91-7.87 (m, 2H), 7.60-7.55 (m, 3H), 1.39 (s, 9H) | null | [('s', [], '1H', 9.45, 9.45), ('d', ['8.6Hz'], '2H', 8.53, 8.53), ('d', ['8.6Hz'], '1H', 8.08, 8.08), ('m', [], '2H', 7.91, 7.87), ('m', [], '3H', 7.6, 7.55), ('s', [], '9H', 1.39, 1.39)] | 18 | 8 | 18 |
10.1002_ajoc.201600431 | CC(C)(C)c1ccc(-c2ncc3ccccc3n2)cc1 | 5 | 5 | [0.0637929 0.39550785 0.26235178 0.46250002] | [0.27947368 0.3902344 0.94004779 0.46757815] | 13C NMR | 125 MHz | CDCl3 | 161.1, 160.4, 153.9, 150.8, 135.3, 134.0, 128.6, 128.3, 127.1, 127.0, 125.6, 123.5, 34.8, 31.2 | null | [(161.1, None, None), (160.4, None, None), (153.9, None, None), (150.8, None, None), (135.3, None, None), (134.0, None, None), (128.6, None, None), (128.3, None, None), (127.1, None, None), (127.0, None, None), (125.6, None, None), (123.5, None, None), (34.8, None, None), (31.2, None, None)] | 18 | 14 | 14 |
10.1002_ajoc.201600431 | Clc1ccccc1-c1ncc2ccccc2n1 | 5 | 5 | [0.06289538 0.58710942 0.21319533 0.64882814] | [0.05799355 0.64609381 0.93783854 0.72578129] | 1H NMR | 500 MHz | CDCl3 | 9.54 (s, 1H), 8.14 (d, J = 8.6 Hz, 1H), 8.02-7.96 (m, 2H), 7.84-7.82 (m, 1H), 7.71 (ddd, J = 8.0, 6.9, 1.2 Hz, 1H), 7.56-7.54 (m, 1H), 7.44-7.41 (m, 2H) | null | [('s', [], '1H', 9.54, 9.54), ('d', ['8.6Hz'], '1H', 8.14, 8.14), ('m', [], '2H', 8.02, 7.96), ('m', [], '1H', 7.84, 7.82), ('ddd', ['8.0Hz', '6.9Hz', '1.2Hz'], '1H', 7.71, 7.71), ('m', [], '1H', 7.56, 7.54), ('m', [], '2H', 7.44, 7.41)] | 9 | 9 | 9 |
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