Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.1028404 | CC(C)(C)C(=O)N1Cc2cnnn2-c2ccccc2C1C#N | 6 | 6 | [0.43669905 0.08652344 0.56439209 0.15683594] | [0.08844538 0.18593751 0.91098746 0.50234376] | 1H NMR | 400 MHz | not_known | 8.04 (dd, J = 7.8, 0.8 Hz, 1 H), 7.87 (s, 1 H), 7.75 (ddd, J = 7.8, 7.0, 2.0 Hz, 1 H), 7.62-7.55 (comp, 2 H), 6.42 (s, 1 H), 5.49 (d, J = 15.1 Hz, 1 H), 4.16 (d, J = 15.1 Hz, 1 H), 1.42 (s, 9 H) | null | [('dd', ['7.8Hz', '0.8Hz'], '1H', 8.04, 8.04), ('s', [], '1H', 7.87, 7.87), ('ddd', ['7.8Hz', '7.0Hz', '2.0Hz'], '1H', 7.75, 7.75), ('m', [], '2H', 7.62, 7.55), ('s', [], '1H', 6.42, 6.42), ('d', ['15.1Hz'], '1H', 5.49, 5.49), ('d', ['15.1Hz'], '1H', 4.16, 4.16), ('s', [], '9H', 1.42, 1.42)] | 17 | 8 | 17 |
10.1021_acs.orglett.1028404 | CC(C)(C)C(=O)N1Cc2cnnn2-c2ccccc2C1C#N | 6 | 6 | [0.43669905 0.08652344 0.56439209 0.15683594] | [0.08844538 0.18593751 0.91098746 0.50234376] | 13C NMR | 100 MHz | not_known | 176.4, 135.5, 132.9, 132.5, 131.6, 131.1, 130.4, 124.2, 123.9, 115.7, 48.8, 39.2, 39.0, 28.2 | null | [(176.4, None, None), (135.5, None, None), (132.9, None, None), (132.5, None, None), (131.6, None, None), (131.1, None, None), (130.4, None, None), (124.2, None, None), (123.9, None, None), (115.7, None, None), (48.8, None, None), (39.2, None, None), (39.0, None, None), (28.2, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.1028404 | Cc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1 | 6 | 6 | [0.42509063 0.51015626 0.57710612 0.58203129] | [0.08844538 0.609375 0.91043465 0.89843757] | 1H NMR | 400 MHz | not_known | 7.93 (d, J = 7.6 Hz, 1 H), 7.80 (d, J = 8.0 Hz, 2 H), 7.72 (s, 1 H), 7.66 (app t, J = 7.6 Hz, 1 H), 7.50 (app t, J = 7.6 Hz, 1 H), 7.46 (d, J = 7.6 Hz, 1 H), 7.34 (d, J = 8.0 Hz, 2 H), 6.13 (s, 1 H), 5.04 (d, J = 14.4 Hz, 1 H), 3.99 (d, J = 14.4 Hz, 1 H), 2.40 (s, 3 H) | null | [('d', ['7.6Hz'], '1H', 7.93, 7.93), ('d', ['8.0Hz'], '2H', 7.8, 7.8), ('s', [], '1H', 7.72, 7.72), ('app t', ['7.6Hz'], '1H', 7.66, 7.66), ('app t', ['7.6Hz'], '1H', 7.5, 7.5), ('d', ['7.6Hz'], '1H', 7.46, 7.46), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('s', [], '1H', 6.13, 6.13), ('d', ['14.4Hz'], '1H', 5.04, 5.04), ('d'... | 15 | 10 | 15 |
10.1021_acs.orglett.1028404 | Cc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1 | 6 | 6 | [0.42509063 0.51015626 0.57710612 0.58203129] | [0.08844538 0.609375 0.91043465 0.89843757] | 13C NMR | 100 MHz | not_known | 145.5, 135.0, 134.0, 133.6, 132.6, 130.8, 130.4, 130.3, 129.9, 127.5, 124.4, 123.2, 114.8, 49.6, 38.0, 21.7 | null | [(145.5, None, None), (135.0, None, None), (134.0, None, None), (133.6, None, None), (132.6, None, None), (130.8, None, None), (130.4, None, None), (130.3, None, None), (129.9, None, None), (127.5, None, None), (124.4, None, None), (123.2, None, None), (114.8, None, None), (49.6, None, None), (38.0, None, None), (21.7,... | 18 | 16 | 16 |
10.1021_acs.orglett.1028404 | COc1ccc(CN2Cc3cnnn3-c3ccccc3C2C#N)cc1 | 7 | 7 | [0.46544384 0.13457032 0.59534799 0.24902346] | [0.08844538 0.27949219 0.91043465 0.64218756] | 1H NMR | 500 MHz | not_known | 8.00 (dd, J = 7.6, 1.1 Hz, 1 H), 7.77 (s, 1 H), 7.68 (app td, J = 7.6, 1.6 Hz, 1 H), 7.60 (dd, J = 7.6, 1.6 Hz, 1 H), 7.56 (app td, J = 7.6, 1.1 Hz, 1 H), 7.33 (d, J = 8.7 Hz, 2 H), 6.93 (d, J = 8.7 Hz, 2 H), 4.65 (s, 1 H), 3.88 (d, J = 12.9 Hz, 1 H), 3.85-3.78 (comp, 5 H), 3.72 (d, J = 14.9 Hz, 1 H) | null | [('dd', ['7.6Hz', '1.1Hz'], '1H', 8.0, 8.0), ('s', [], '1H', 7.77, 7.77), ('app td', ['7.6Hz', '1.6Hz'], '1H', 7.68, 7.68), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.6, 7.6), ('app td', ['7.6Hz', '1.1Hz'], '1H', 7.56, 7.56), ('d', ['8.7Hz'], '2H', 7.33, 7.33), ('d', ['8.7Hz'], '2H', 6.93, 6.93), ('s', [], '1H', 4.65, 4.65), (... | 17 | 11 | 17 |
10.1021_acs.orglett.1028404 | COc1ccc(CN2Cc3cnnn3-c3ccccc3C2C#N)cc1 | 7 | 7 | [0.46544384 0.13457032 0.59534799 0.24902346] | [0.08844538 0.27949219 0.91043465 0.64218756] | 13C NMR | 125 MHz | not_known | 159.6, 135.6, 133.1, 132.3, 131.5, 130.3, 130.3, 129.7, 128.0, 124.5, 123.8, 116.2, 114.3, 58.1, 55.4, 55.3, 42.7 | null | [(159.6, None, None), (135.6, None, None), (133.1, None, None), (132.3, None, None), (131.5, None, None), (130.3, None, None), (130.3, None, None), (129.7, None, None), (128.0, None, None), (124.5, None, None), (123.8, None, None), (116.2, None, None), (114.3, None, None), (58.1, None, None), (55.4, None, None), (55.3,... | 19 | 17 | 17 |
10.1021_acs.orglett.1028404 | N#CC1c2ccccc2-n2nncc2CN1C(=O)c1ccccc1F | 8 | 8 | [0.45825765 0.26171877 0.60253419 0.33515626] | [0.08844538 0.36621097 0.91098746 0.75546881] | 13C NMR | 125 MHz | DMSO-d6 | 164.5, 157.6 (JC-F = 347.6 Hz), 134.7, 132.8, 132.3 (JC-F = 8.3 Hz), 131.8, 131.3, 131.0, 129.5, 128.6, 124.7 (JC-F = 3.5 Hz), 123.3, 123.3, 121.5 (JC-F = 16.7 Hz), 115.8 (JC-F = 21.0 Hz), 115.3, 47.1, 38.2 | null | [(164.5, None, None), (157.6, None, 347.6), (134.7, None, None), (132.8, None, None), (132.3, None, 8.3), (131.8, None, None), (131.3, None, None), (131.0, None, None), (129.5, None, None), (128.6, None, None), (124.7, None, 3.5), (123.3, None, None), (123.3, None, None), (121.5, None, 16.7), (115.8, None, 21.0), (115.... | 18 | 18 | 18 |
10.1021_acs.orglett.1028404 | CC(=O)N1Cc2cnnn2-c2ccccc2C1(C#N)Cc1ccccc1 | 8 | 8 | [0.44056858 0.76289067 0.55996981 0.85937507] | [0.08955095 0.87812504 0.90877634 0.91875003] | 13C NMR | 100 MHz | not_known | 168.7, 134.0, 132.6, 132.5, 131.7, 131.5, 130.9, 130.1, 129.7, 128.1, 127.7, 125.5, 125.5, 116.3, 66.6, 42.2, 39.8, 24.3 | null | [(168.7, None, None), (134.0, None, None), (132.6, None, None), (132.5, None, None), (131.7, None, None), (131.5, None, None), (130.9, None, None), (130.1, None, None), (129.7, None, None), (128.1, None, None), (127.7, None, None), (125.5, None, None), (125.5, None, None), (116.3, None, None), (66.6, None, None), (42.2... | 20 | 18 | 18 |
10.1021_acs.orglett.1028404 | CC(=O)N1Cc2cnnn2-c2ccccc2C1(C)C#N | 9 | 9 | [0.44609642 0.43671876 0.55554758 0.50859378] | [0.08844538 0.53984378 0.90988185 0.90078126] | 1H NMR | 400 MHz | not_known | 8.29 (dd, J = 7.8, 1.6 Hz, 1 H), 8.03 (dd, J = 7.8, 1.6 Hz, 1 H), 7.83 (s, 1 H), 7.71 (app td, J = 7.8, 1.6 Hz, 1 H), 7.65 (app td, J = 7.8, 1.6 Hz, 1 H), 5.05 (d, J = 16.6 Hz, 1 H), 4.40 (d, J = 16.6 Hz, 1 H), 2.36 (s, 3 H), 1.58 (s, 3 H) | null | [('dd', ['7.8Hz', '1.6Hz'], '1H', 8.29, 8.29), ('dd', ['7.8Hz', '1.6Hz'], '1H', 8.03, 8.03), ('s', [], '1H', 7.83, 7.83), ('app td', ['7.8Hz', '1.6Hz'], '1H', 7.71, 7.71), ('app td', ['7.8Hz', '1.6Hz'], '1H', 7.65, 7.65), ('d', ['16.6Hz'], '1H', 5.05, 5.05), ('d', ['16.6Hz'], '1H', 4.4, 4.4), ('s', [], '3H', 2.36, 2.36... | 13 | 8 | 13 |
10.1021_acs.orglett.1028404 | CC(=O)N1Cc2cnnn2-c2ccccc2C1(C)C#N | 9 | 9 | [0.44609642 0.43671876 0.55554758 0.50859378] | [0.08844538 0.53984378 0.90988185 0.90078126] | 13C NMR | 100 MHz | not_known | 168.8, 133.6, 132.7, 131.6, 130.8, 130.3, 129.3, 128.6, 125.7, 117.5, 60.1, 39.7, 26.4, 23.9 | null | [(168.8, None, None), (133.6, None, None), (132.7, None, None), (131.6, None, None), (130.8, None, None), (130.3, None, None), (129.3, None, None), (128.6, None, None), (125.7, None, None), (117.5, None, None), (60.1, None, None), (39.7, None, None), (26.4, None, None), (23.9, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.1028404 | N#CC12CC(=O)N1Cc1cnnn1-c1ccccc12 | 10 | 10 | [0.47152443 0.08637696 0.5887146 0.16250001] | [0.08844538 0.18867188 0.90988185 0.57460939] | 1H NMR | 400 MHz | not_known | 8.10 (dd, J = 7.8, 1.2 Hz, 1 H), 7.88 (d, J = 1.0 Hz, 1 H), 7.76 (app td, J = 7.8, 1.4 Hz, 1 H), 7.64 (app td, J = 7.8, 1.2 Hz, 1 H), 7.52 (app d, J = 7.8, 1.4 Hz, 1 H), 5.01 (dd, J = 14.7, 1.0 Hz, 1 H), 4.48 (app dq, J = 14.7, 1.0 Hz, 1 H), 3.93 (dd, J = 15.1, 1.0 Hz, 1 H), 3.84 (app dt, J = 15.1, 1.0 Hz, 1 H) | null | [('dd', ['7.8Hz', '1.2Hz'], '1H', 8.1, 8.1), ('d', ['1.0Hz'], '1H', 7.88, 7.88), ('app td', ['7.8Hz', '1.4Hz'], '1H', 7.76, 7.76), ('app td', ['7.8Hz', '1.2Hz'], '1H', 7.64, 7.64), ('app d', ['7.8Hz', '1.4Hz'], '1H', 7.52, 7.52), ('dd', ['14.7Hz', '1.0Hz'], '1H', 5.01, 5.01), ('app dq', ['14.7Hz', '1.0Hz'], '1H', 4.48,... | 9 | 7 | 9 |
10.1021_acs.orglett.1028404 | N#CC12CC(=O)N1Cc1cnnn1-c1ccccc12 | 10 | 10 | [0.47152443 0.08637696 0.5887146 0.16250001] | [0.08844538 0.18867188 0.90988185 0.57460939] | 13C NMR | 100 MHz | not_known | 162.3, 136.0, 134.0, 132.5, 130.3, 128.6, 127.3, 126.5, 125.5, 116.9, 51.2, 48.4, 35.8 | null | [(162.3, None, None), (136.0, None, None), (134.0, None, None), (132.5, None, None), (130.3, None, None), (128.6, None, None), (127.3, None, None), (126.5, None, None), (125.5, None, None), (116.9, None, None), (51.2, None, None), (48.4, None, None), (35.8, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1028404 | COc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1 | 11 | 11 | [0.41403496 0.1864258 0.58539788 0.26132815] | [0.08844538 0.29023438 0.91098746 0.65585943] | 1H NMR | 500 MHz | DMSO-d6 | 8.01 (dd, J = 7.7, 1.2 Hz, 1 H), 7.94 (d, J = 0.9 Hz, 1 H), 7.86 (dd, J = 7.7, 1.2 Hz, 1 H), 7.82 (app td, J = 7.7, 1.2 Hz, 1 H), 7.66 (app td, J = 7.7, 1.2 Hz, 1 H), 7.56 (d, J = 8.9 Hz, 2 H), 7.07 (d, J = 8.9 Hz, 2 H), 6.57 (s, 1 H), 5.18 (d, J = 15.1 Hz, 1 H), 4.44 (dd, J = 15.1, 0.9 Hz, 1 H), 3.86 (s, 3 H) | null | [('dd', ['7.7Hz', '1.2Hz'], '1H', 8.01, 8.01), ('d', ['0.9Hz'], '1H', 7.94, 7.94), ('dd', ['7.7Hz', '1.2Hz'], '1H', 7.86, 7.86), ('app td', ['7.7Hz', '1.2Hz'], '1H', 7.82, 7.82), ('app td', ['7.7Hz', '1.2Hz'], '1H', 7.66, 7.66), ('d', ['8.9Hz'], '2H', 7.56, 7.56), ('d', ['8.9Hz'], '2H', 7.07, 7.07), ('s', [], '1H', 6.5... | 15 | 10 | 15 |
10.1021_acs.orglett.1028404 | COc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1 | 11 | 11 | [0.41403496 0.1864258 0.58539788 0.26132815] | [0.08844538 0.29023438 0.91098746 0.65585943] | 13C NMR | 125 MHz | DMSO-d6 | 169.0, 161.1, 134.6, 132.6, 131.4, 131.2, 131.2, 129.3, 129.1, 125.1, 123.7, 123.0, 115.6, 113.7, 54.9, 47.6, 39.1 | null | [(169.0, None, None), (161.1, None, None), (134.6, None, None), (132.6, None, None), (131.4, None, None), (131.2, None, None), (131.2, None, None), (129.3, None, None), (129.1, None, None), (125.1, None, None), (123.7, None, None), (123.0, None, None), (115.6, None, None), (113.7, None, None), (54.9, None, None), (47.6... | 19 | 17 | 17 |
10.1021_acs.orglett.1028404 | N#CC1c2ccccc2-n2nncc2CN1C(=O)c1ccccc1N=[N+]=[N-] | 11 | 11 | [0.45604648 0.66484378 0.60308694 0.73671876] | [0.08844538 0.76640628 0.90988185 0.92890629] | 1H NMR | 400 MHz | not_known | 8.07 (d, J = 8.0 Hz, 1 H), 8.02-7.94 (m, 0.35 H), 7.84-7.14 (comp, 7.49 H), 7.06-6.98 (m, 0.16 H), 6.71 (s, 0.62 H), 5.87-5.44 (comp, 0.72 H), 4.88-4.62 (comp, 0.66 H), 4.44-4.02 (comp, 1 H) | rotamers | [('d', ['8.0Hz'], '1H', 8.07, 8.07), ('m', [], '0.35H', 8.02, 7.94), ('m', [], '7.49H', 7.84, 7.14), ('m', [], '0.16H', 7.06, 6.98), ('s', [], '0.62H', 6.71, 6.71), ('m', [], '0.72H', 5.87, 5.44), ('m', [], '0.66H', 4.88, 4.62), ('m', [], '1H', 4.44, 4.02)] | 12 | 11 | 12 |
10.1021_acs.orglett.1028404 | N#CC1c2ccccc2-n2nncc2CN1C(=O)c1ccccc1N=[N+]=[N-] | 11 | 11 | [0.45604648 0.66484378 0.60308694 0.73671876] | [0.08844538 0.76640628 0.90988185 0.92890629] | 13C NMR | 75 MHz | not_known | 167.0, 136.6, 135.1, 134.7, 133.9, 132.9, 132.3, 131.9, 131.5, 130.5, 130.3, 128.8, 128.3, 127.5, 125.5, 125.0, 124.1, 122.9, 119.0, 118.5, 115.1, 50.7, 46.4, 39.0, 36.7, 35.6 | rotamers | [(167.0, None, None), (136.6, None, None), (135.1, None, None), (134.7, None, None), (133.9, None, None), (132.9, None, None), (132.3, None, None), (131.9, None, None), (131.5, None, None), (130.5, None, None), (130.3, None, None), (128.8, None, None), (128.3, None, None), (127.5, None, None), (125.5, None, None), (125... | 18 | 18 | 26 |
10.1021_acs.orglett.1028404 | Cc1ccc2n1Cc1cnnn1-c1ccccc1-2 | 12 | 12 | [0.47649952 0.33515626 0.58484507 0.40625004] | [0.08844538 0.43671876 0.90988185 0.79921876] | 1H NMR | 500 MHz | not_known | 8.04 (dd, J = 7.4, 1.6 Hz, 1 H), 7.70 (s, 1 H), 7.66 (dd, J = 7.4, 1.7 Hz, 1 H), 7.46 (app td, J = 7.4, 1.6 Hz, 1 H), 7.43 (app td, J = 7.4, 1.7 Hz, 1 H), 6.38 (d, J = 3.6 Hz, 1 H), 6.01 (d, J = 3.6 Hz, 1 H), 5.03 (s, 2 H), 2.37 (s, 3 H) | null | [('dd', ['7.4Hz', '1.6Hz'], '1H', 8.04, 8.04), ('s', [], '1H', 7.7, 7.7), ('dd', ['7.4Hz', '1.7Hz'], '1H', 7.66, 7.66), ('app td', ['7.4Hz', '1.6Hz'], '1H', 7.46, 7.46), ('app td', ['7.4Hz', '1.7Hz'], '1H', 7.43, 7.43), ('d', ['3.6Hz'], '1H', 6.38, 6.38), ('d', ['3.6Hz'], '1H', 6.01, 6.01), ('s', [], '2H', 5.03, 5.03),... | 12 | 9 | 12 |
10.1021_acs.orglett.1028404 | Cc1ccc2n1Cc1cnnn1-c1ccccc1-2 | 12 | 12 | [0.47649952 0.33515626 0.58484507 0.40625004] | [0.08844538 0.43671876 0.90988185 0.79921876] | 13C NMR | 125 MHz | not_known | 134.0, 131.7, 131.0, 129.8, 129.7, 129.4, 129.2, 127.7, 125.1, 123.8, 109.3, 108.6, 36.5, 12.3 | null | [(134.0, None, None), (131.7, None, None), (131.0, None, None), (129.8, None, None), (129.7, None, None), (129.4, None, None), (129.2, None, None), (127.7, None, None), (125.1, None, None), (123.8, None, None), (109.3, None, None), (108.6, None, None), (36.5, None, None), (12.3, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.1028404 | O=C1c2ccccc2-n2nnnc2C2c3ccccc3-n3nncc3CN12 | 13 | 13 | [0.45383537 0.59101567 0.60640366 0.6738282 ] | [0.08844538 0.72617193 0.90988185 0.91718754] | 1H NMR | 400 MHz | CD3CN | 8.16 (dd, J = 7.9, 1.2 Hz, 1 H), 8.10 (d, J = 7.9 Hz, 1 H), 7.89 (dd, J = 7.9, 1.2 Hz, 1 H), 7.86-7.81 (comp, 2 H), 7.73 (app td, J = 7.9, 1.2 Hz, 1 H), 7.64-7.56 (comp, 3 H), 6.16 (s, 1 H), 5.93 (d, J = 15.2 Hz, 1 H), 3.98 (d, J = 15.2 Hz, 1 H) | null | [('dd', ['7.9Hz', '1.2Hz'], '1H', 8.16, 8.16), ('d', ['7.9Hz'], '1H', 8.1, 8.1), ('dd', ['7.9Hz', '1.2Hz'], '1H', 7.89, 7.89), ('m', [], '2H', 7.86, 7.81), ('app td', ['7.9Hz', '1.2Hz'], '1H', 7.73, 7.73), ('m', [], '3H', 7.64, 7.56), ('s', [], '1H', 6.16, 6.16), ('d', ['15.2Hz'], '1H', 5.93, 5.93), ('d', ['15.2Hz'], '... | 12 | 11 | 12 |
10.1021_acs.orglett.1028404 | O=C1c2ccccc2-n2nnnc2C2c3ccccc3-n3nncc3CN12 | 13 | 13 | [0.45383537 0.59101567 0.60640366 0.6738282 ] | [0.08844538 0.72617193 0.90988185 0.91718754] | 13C NMR | 125 MHz | CD3CN | 165.2, 155.1, 137.9, 134.5, 134.2, 133.7, 133.2, 133.2, 133.2, 131.6, 130.8, 130.6, 127.9, 125.3, 124.0, 123.4, 54.6, 35.8 | null | [(165.2, None, None), (155.1, None, None), (137.9, None, None), (134.5, None, None), (134.2, None, None), (133.7, None, None), (133.2, None, None), (133.2, None, None), (133.2, None, None), (131.6, None, None), (130.8, None, None), (130.6, None, None), (127.9, None, None), (125.3, None, None), (124.0, None, None), (123... | 18 | 18 | 18 |
10.1021_acs.orglett.1028404 | CN1Cc2cnnn2-c2ccccc2C1C#N | 14 | 14 | [0.44996589 0.13476563 0.55167806 0.20585939] | [0.08844538 0.25781252 0.91098746 0.57734379] | 1H NMR | 400 MHz | not_known | 7.97 (d, J = 7.9 Hz, 1 H), 7.82 (s, 1 H), 7.78 (d, J = 7.5 Hz, 1 H), 7.70 (dd, J = 7.9, 7.5 Hz, 1 H), 7.61 (app t, J = 7.5, 1 H), 4.42 (s, 1 H), 3.86 (d, J = 14.5 Hz, 1 H), 3.68 (d, J = 14.5 Hz, 1 H), 3.11 (s, 3 H) | null | [('d', ['7.9Hz'], '1H', 7.97, 7.97), ('s', [], '1H', 7.82, 7.82), ('d', ['7.5Hz'], '1H', 7.78, 7.78), ('dd', ['7.9Hz', '7.5Hz'], '1H', 7.7, 7.7), ('app t', "['7.5Hz']", '1H', 7.61, 7.61), ('s', [], '1H', 4.42, 4.42), ('d', ['14.5Hz'], '1H', 3.86, 3.86), ('d', ['14.5Hz'], '1H', 3.68, 3.68), ('s', [], '3H', 3.11, 3.11)] | 11 | 8 | 11 |
10.1021_acs.orglett.1028404 | CN1Cc2cnnn2-c2ccccc2C1C#N | 14 | 14 | [0.44996589 0.13476563 0.55167806 0.20585939] | [0.08844538 0.25781252 0.91098746 0.57734379] | 13C NMR | 75 MHz | not_known | 135.5, 133.3, 132.0, 131.5, 130.0, 129.8, 124.4, 123.8, 116.1, 57.1, 45.9, 42.5 | null | [(135.5, None, None), (133.3, None, None), (132.0, None, None), (131.5, None, None), (130.0, None, None), (129.8, None, None), (124.4, None, None), (123.8, None, None), (116.1, None, None), (57.1, None, None), (45.9, None, None), (42.5, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1028404 | CCOC(=O)CC1c2ccccc2-n2nncc2CN1Cc1ccc(OC)cc1 | 14 | 14 | [0.42343227 0.58437501 0.57710612 0.69218753] | [0.08844538 0.71953128 0.90988185 0.93515631] | 1H NMR | 400 MHz | not_known | 7.97 (d, J = 7.9 Hz, 1 H), 7.67 (s, 1 H), 7.55 (ddd, J = 7.9, 7.5, 1.0 Hz, 1 H), 7.46 (app t, J = 7.5 Hz, 1 H), 7.40 (dd, J = 7.5, 1.0 Hz, 1 H), 7.22 (d, J = 8.5 Hz, 2 H), 6.87 (d, J = 8.5 Hz, 2 H), 4.43 (dd, J = 8.9, 6.5 Hz, 1 H), 4.08-3.98 (m, 2 H), 3.90 (d, J = 13.3 Hz, 1 H), 3.84 (d, J = 12.7 Hz, 1 H), 3.81 (s, 3 H... | null | [('d', ['7.9Hz'], '1H', 7.97, 7.97), ('s', [], '1H', 7.67, 7.67), ('ddd', ['7.9Hz', '7.5Hz', '1.0Hz'], '1H', 7.55, 7.55), ('app t', ['7.5Hz'], '1H', 7.46, 7.46), ('dd', ['7.5Hz', '1.0Hz'], '1H', 7.4, 7.4), ('d', ['8.5Hz'], '2H', 7.22, 7.22), ('d', ['8.5Hz'], '2H', 6.87, 6.87), ('dd', ['8.9Hz', '6.5Hz'], '1H', 4.43, 4.4... | 24 | 14 | 24 |
10.1021_acs.orglett.1028404 | CCOC(=O)CC1c2ccccc2-n2nncc2CN1Cc1ccc(OC)cc1 | 14 | 14 | [0.42343227 0.58437501 0.57710612 0.69218753] | [0.08844538 0.71953128 0.90988185 0.93515631] | 13C NMR | 100 MHz | not_known | 171.1, 159.2, 135.4, 134.2, 132.9, 131.4, 130.5, 130.2, 130.0, 129.7, 129.2, 123.6, 114.0, 63.5, 61.1, 60.6, 55.4, 43.7, 40.9, 14.2 | null | [(171.1, None, None), (159.2, None, None), (135.4, None, None), (134.2, None, None), (132.9, None, None), (131.4, None, None), (130.5, None, None), (130.2, None, None), (130.0, None, None), (129.7, None, None), (129.2, None, None), (123.6, None, None), (114.0, None, None), (63.5, None, None), (61.1, None, None), (60.6,... | 22 | 20 | 20 |
10.1021_acs.orglett.1028404 | CN1Cc2cnnn2-c2ccccc2C1c1ccccc1 | 15 | 15 | [0.44056858 0.26152345 0.55941706 0.33964847] | [0.08844538 0.37109379 0.91098746 0.73828132] | 13C NMR | 100 MHz | not_known | 139.9, 136.3, 133.5, 132.8, 132.8, 131.3, 129.2, 128.9, 128.6, 128.6, 128.5, 128.5, 127.9, 123.1, 69.3, 46.8, 43.4 | null | [(139.9, None, None), (136.3, None, None), (133.5, None, None), (132.8, None, None), (132.8, None, None), (131.3, None, None), (129.2, None, None), (128.9, None, None), (128.6, None, None), (128.6, None, None), (128.5, None, None), (128.5, None, None), (127.9, None, None), (123.1, None, None), (69.3, None, None), (46.8... | 17 | 15 | 17 |
10.1002_anie.201708110 | CC(C)(C)OC(=O)N[C@H](C(Cc1ccc(OC)cc1)=O)Cc1ccc(OCc2ccccc2)cc1 | 2 | 2 | [0.35514144 0.16972657 0.64124294 0.23691408] | [0.11764406 0.51640628 0.87763573 0.56718753] | 13C NMR | 100 MHz | CDCl3 | 207.2, 158.8, 157.9, 155.3, 137.1, 130.7, 130.4, 128.7, 128.5, 128.1, 127.6, 125.2, 115.1, 114.2, 80.0, 70.1, 59.6, 55.4, 47.2, 37.2, 28.4 | null | [(207.2, None, None), (158.8, None, None), (157.9, None, None), (155.3, None, None), (137.1, None, None), (130.7, None, None), (130.4, None, None), (128.7, None, None), (128.5, None, None), (128.1, None, None), (127.6, None, None), (125.2, None, None), (115.1, None, None), (114.2, None, None), (80.0, None, None), (70.1... | 29 | 21 | 21 |
10.1002_anie.201708110 | O(c1ccc(Cc2c(Cc3ccc(OC)cc3)n(C)c(=O)[nH]2)cc1)Cc1ccccc1 | 9 | 9 | [0.40043165 0.11582032 0.59484812 0.23339846] | [0.11819637 0.27578126 0.87818797 0.43984376] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.31 (m, 5H), 7.20 (d, J = 7.7 Hz, 2H), 6.97 (d, J = 8.7 Hz, 2H), 6.90 (d, J = 6.97 Hz, 2H), 6.83 (d, J = 7.7 Hz, 2H), 5.87 (br s, 1H), 5.03 (s, 2H), 3.85 (s, 2H), 3.79 (m, 5H), 3.06 (s, 3H) | null | [('m', [], '5H', 7.43, 7.31), ('d', ['7.7Hz'], '2H', 7.2, 7.2), ('d', ['8.7Hz'], '2H', 6.97, 6.97), ('d', ['6.97Hz'], '2H', 6.9, 6.9), ('d', ['7.7Hz'], '2H', 6.83, 6.83), ('brs', [], '1H', 5.87, 5.87), ('s', [], '2H', 5.03, 5.03), ('s', [], '2H', 3.85, 3.85), ('m', [], '5H', 3.79, 3.79), ('s', [], '3H', 3.06, 3.06)] | 26 | 13 | 26 |
10.1002_anie.201708110 | O(c1ccc(Cc2c(Cc3ccc(OC)cc3)n(C)c(=O)[nH]2)cc1)Cc1ccccc1 | 9 | 9 | [0.40043165 0.11582032 0.59484812 0.23339846] | [0.11819637 0.27578126 0.87818797 0.43984376] | 13C NMR | 100 MHz | CDCl3 | 158.8, 157.9, 137.1, 129.7, 129.0, 128.7, 128.3, 128.1, 127.6, 121.0, 119.9, 115.4, 114.5, 70.0, 55.47, 29.52, 28.5, 28.2 | null | [(158.8, None, None), (157.9, None, None), (137.1, None, None), (129.7, None, None), (129.0, None, None), (128.7, None, None), (128.3, None, None), (128.1, None, None), (127.6, None, None), (121.0, None, None), (119.9, None, None), (115.4, None, None), (114.5, None, None), (70.0, None, None), (55.47, None, None), (29.5... | 26 | 20 | 18 |
10.1002_chem.201602753 | c1ccc2c(c1)OB1Oc3ccccc3-c3cccc-2c31 | 1 | 1 | [0.40650716 0.52656254 0.57883082 0.59218751] | [0.06738298 0.6039063 0.92016427 0.88515626] | 1H NMR | CDCl3 400 MHz | CDCl3 | 7.25-7.30 (m, 2H, OCCHCHCH), 7.44-7.45 (m, 4H, OCCHCH), 7.91 (t, J = 8.0 Hz, 1H, BCCCHCH), 8.09 (d, J = 8.0 Hz, 2H, BCCCH), 8.16 (d, J = 8.0 Hz, 2H, OCCCH) | null | [('m', [], '2H', 7.3, 7.25), ('m', [], '4H', 7.45, 7.44), ('t', ['8.0Hz'], '1H', 7.91, 7.91), ('d', ['8.0Hz'], '2H', 8.09, 8.09), ('d', ['8.0Hz'], '2H', 8.16, 8.16)] | 11 | 6 | 11 |
10.1002_chem.201602753 | c1ccc2c(c1)OB1Oc3ccccc3-c3cccc-2c31 | 1 | 1 | [0.40650716 0.52656254 0.57883082 0.59218751] | [0.06738298 0.6039063 0.92016427 0.88515626] | 13C NMR | CDCl3 101 MHz | CDCl3 | 119.7 (2C), 120.6 (2C), 123.2 (2C), 123.3 (2C), 124.0 (2C), 129.7 (2C), 134.0, 139.6 (2C), 151.9 (2C) | null | [(119.7, None, None), (120.6, None, None), (123.2, None, None), (123.3, None, None), (124.0, None, None), (129.7, None, None), (134.0, None, None), (139.6, None, None), (151.9, None, None)] | 18 | 10 | 9 |
10.1002_chem.201602753 | c1ccc2c(c1)OB1Oc3ccccc3-c3cccc-2c31 | 1 | 1 | [0.40650716 0.52656254 0.57883082 0.59218751] | [0.06738298 0.6039063 0.92016427 0.88515626] | 11B NMR | CDCl3 128 MHz | CDCl3 | 28.5 | null | [(28.5, None, None)] | 1 | 1 | 1 |
10.1002_chem.201602753 | CN1B2c3c(cccc3-c3ccccc31)-c1ccccc1N2C | 3 | 3 | [0.40650716 0.07172852 0.5777262 0.15449219] | [0.06738298 0.16679689 0.9190597 0.49453126] | 13C NMR | 101 MHz | CDCl3 | 37.5 (2C), 115.4 (2C), 119.1 (2C), 119.9 (2C), 123.9 (2C), 124.1 (2C), 128.4 (2C), 130.3, 137.8 (2C), 144.7 (2C) | null | [(37.5, None, None), (115.4, None, None), (119.1, None, None), (119.9, None, None), (123.9, None, None), (124.1, None, None), (128.4, None, None), (130.3, None, None), (137.8, None, None), (144.7, None, None)] | 20 | 11 | 10 |
10.1002_chem.201602753 | CN1B2c3c(cccc3-c3ccccc31)-c1ccccc1N2C | 3 | 3 | [0.40650716 0.07172852 0.5777262 0.15449219] | [0.06738298 0.16679689 0.9190597 0.49453126] | 11B NMR | 128 MHz | CDCl3 | 29.3 | null | [(29.3, None, None)] | 1 | 1 | 1 |
10.1002_chem.201602753 | S(c1ccccc1-c1cccc(-c2ccccc2SC)c1)C | 3 | 3 | [0.40374556 0.72421881 0.58104013 0.78671881] | [0.06848762 0.80000004 0.9190597 0.92812501] | 13C NMR | 101 MHz | CDCl3 | 16.1 (2C), 124.7 (2C), 125.3 (2C), 127.7, 127.9 (2C), 128.4 (2C), 130.1 (2C), 130.3, 137.1 (2C), 140.3 (2C), 140.7 (2C) | null | [(16.1, None, None), (124.7, None, None), (125.3, None, None), (127.7, None, None), (127.9, None, None), (128.4, None, None), (130.1, None, None), (130.3, None, None), (137.1, None, None), (140.3, None, None), (140.7, None, None)] | 20 | 11 | 11 |
10.1002_chem.201602753 | c1ccc2c(c1)SB1Sc3ccccc3-c3cccc-2c31 | 4 | 4 | [0.40705947 0.35859376 0.5777262 0.42500001] | [0.06738298 0.43828128 0.92237353 0.76328131] | 11B NMR | 128 MHz | CD2Cl2 | 51.9 | null | [(51.9, None, None)] | 1 | 1 | 1 |
10.1002_chem.201602753 | c1ccc2cc3c(cc2c1)OB1Oc2cc4ccccc4cc2-c2cccc-3c21 | 5 | 5 | [0.36397857 0.40390627 0.61804553 0.47031252] | [0.06683066 0.48203127 0.91850736 0.83046876] | 11B NMR | 128 MHz | not_known | 27.7 | null | [(27.7, None, None)] | 1 | 1 | 1 |
10.1039_c5cc05508c | CCC1(CCC=O)C(=O)c2ccccc2C1=O | 2 | 2 | [0.1453821 0.60000001 0.28026131 0.65625 ] | [0.14261818 0.66953131 0.65725975 0.70625004] | 1H NMR | 400 MHz | CDCl3 | 0.72 (t, 3H, J = 7.6 Hz), 1.88 (q, 2H, J = 7.6 Hz), 2.07-2.15 (m, 2H), 2.32-2.40 (m, 2H), 7.84-7.92 (m, 2H), 7.96-8.03 (m, 2H), 9.64 (t, 1H, J = 1.2 Hz) | null | [('t', ['7.6Hz'], '3H', 0.72, 0.72), ('q', ['7.6Hz'], '2H', 1.88, 1.88), ('m', [], '2H', 2.15, 2.07), ('m', [], '2H', 2.4, 2.32), ('m', [], '2H', 7.92, 7.84), ('m', [], '2H', 8.03, 7.96), ('t', ['1.2Hz'], '1H', 9.64, 9.64)] | 14 | 7 | 14 |
10.1039_c5cc05508c | CCC1(CCC=O)C(=O)c2ccccc2C1=O | 2 | 2 | [0.1453821 0.60000001 0.28026131 0.65625 ] | [0.14261818 0.66953131 0.65725975 0.70625004] | 13C NMR | 100 MHz | CDCl3 | 9.2, 26.0, 27.8, 38.8, 57.2, 123.1, 136.0, 142.0, 200.3, 204.0 | null | [(9.2, None, None), (26.0, None, None), (27.8, None, None), (38.8, None, None), (57.2, None, None), (123.1, None, None), (136.0, None, None), (142.0, None, None), (200.3, None, None), (204.0, None, None)] | 14 | 10 | 10 |
10.1039_c5cc05508c | CC1C(=O)c2ccccc2C1=O | 4 | 3 | [0.19375067 0.29609376 0.28026131 0.35312502] | [0.14206539 0.76562507 0.78108331 0.80078132] | 1H NMR | 400 MHz | CDCl3 | 1.30 (s, 3H), 2.10 (t, 1H, J = 7.6 Hz), 2.44 (t, 1H, J = 7.6 Hz), 8.06 (s, 2H), 9.66 (brs, 1H) | null | [('s', [], '3H', 1.3, 1.3), ('t', ['7.6Hz'], '1H', 2.1, 2.1), ('t', ['7.6Hz'], '1H', 2.44, 2.44), ('s', [], '2H', 8.06, 8.06), ('brs', [], '1H', 9.66, 9.66)] | 8 | 4 | 8 |
10.1039_c5cc05508c | CC1C(=O)c2ccccc2C1=O | 4 | 3 | [0.19375067 0.29609376 0.28026131 0.35312502] | [0.14206539 0.76562507 0.78108331 0.80078132] | 13C NMR | 100 MHz | CDCl3 | 19.2, 26.6, 38.7, 52.7, 125.3, 139.4, 141.6, 199.9, 201.3 | null | [(19.2, None, None), (26.6, None, None), (38.7, None, None), (52.7, None, None), (125.3, None, None), (139.4, None, None), (141.6, None, None), (199.9, None, None), (201.3, None, None)] | 10 | 6 | 9 |
10.1039_c5cc05508c | CCC1(CC=O)C(=O)c2ccccc2C1=O | 5 | 5 | [0.14510571 0.1248047 0.2636778 0.18183594] | [0.14206539 0.19521486 0.69982408 0.23046877] | 1H NMR | 400 MHz | CDCl3 | 0.77 (t, 3H, J = 7.2 Hz), 1.76 (q, 2H, J = 7.2 Hz), 3.23 (s, 2H), 7.82-7.89 (m, 2H), 7.95-8.02 (m, 2H), 9.53 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 0.77, 0.77), ('q', ['7.2Hz'], '2H', 1.76, 1.76), ('s', [], '2H', 3.23, 3.23), ('m', [], '2H', 7.89, 7.82), ('m', [], '2H', 8.02, 7.95), ('s', [], '1H', 9.53, 9.53)] | 12 | 6 | 12 |
10.1039_c5cc05508c | CCC1(CC=O)C(=O)c2ccccc2C1=O | 5 | 5 | [0.14510571 0.1248047 0.2636778 0.18183594] | [0.14206539 0.19521486 0.69982408 0.23046877] | 13C NMR | 100 MHz | CDCl3 | 8.9, 28.8, 47.9, 54.3, 123.1, 135.4, 141.6, 198.2, 202.6 | null | [(8.9, None, None), (28.8, None, None), (47.9, None, None), (54.3, None, None), (123.1, None, None), (135.4, None, None), (141.6, None, None), (198.2, None, None), (202.6, None, None)] | 13 | 9 | 9 |
10.1039_c5cc05508c | CC1(CC=O)C(=O)c2cc(Cl)c(Cl)cc2C1=O | 5 | 5 | [0.14455292 0.81406256 0.29159338 0.87031254] | [0.14206539 0.88281257 0.82420039 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 1.25 (s, 3H), 3.27 (s, 2H), 8.06 (s, 2H), 9.49 (s, 1H) | null | [('s', [], '3H', 1.25, 1.25), ('s', [], '2H', 3.27, 3.27), ('s', [], '2H', 8.06, 8.06), ('s', [], '1H', 9.49, 9.49)] | 8 | 4 | 8 |
10.1039_c5cc05508c | CC1(CC=O)C(=O)c2cc(Cl)c(Cl)cc2C1=O | 5 | 5 | [0.14455292 0.81406256 0.29159338 0.87031254] | [0.14206539 0.88281257 0.82420039 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 20.6, 49.3, 50.5, 125.4, 139.3, 140.8, 198.1, 200.2 | null | [(20.6, None, None), (49.3, None, None), (50.5, None, None), (125.4, None, None), (139.3, None, None), (140.8, None, None), (198.1, None, None), (200.2, None, None)] | 12 | 8 | 8 |
10.1039_c5cc05508c | CC1(CCCNc2cccc(O)c2)C(=O)c2ccccc2C1=O | 6 | 6 | [0.53371259 0.39921878 0.74846904 0.45625001] | [0.14261818 0.48046879 0.85792021 0.63671875] | 1H NMR | 400 MHz | CDCl3 | 1.28 (s, 3H), 1.31-1.42 (m, 2H), 1.86-1.95 (m, 2H), 2.91 (t, 2H, J = 6.8 Hz), 6.01 (dd, 1H, J = 2.0, 2.0 Hz), 6.05 (dd, 1H, J = 2.0, 8.0 Hz), 6.18 (dd, 1H, J = 2.0, 8.0 Hz), 6.92 (dd, 1H, J = 8.0, 8.0 Hz), 7.82-7.90 (m, 2H), 7.93-8.00 (m, 2H) | null | [('s', [], '3H', 1.28, 1.28), ('m', [], '2H', 1.42, 1.31), ('m', [], '2H', 1.95, 1.86), ('t', ['6.8Hz'], '2H', 2.91, 2.91), ('dd', ['2.0Hz', '2.0Hz'], '1H', 6.01, 6.01), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.05, 6.05), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.18, 6.18), ('dd', ['8.0Hz', '8.0Hz'], '1H', 6.92, 6.92), ('m', [], '2... | 19 | 12 | 17 |
10.1039_c5cc05508c | CC1(CCCNc2cccc(O)c2)C(=O)c2ccccc2C1=O | 6 | 6 | [0.53371259 0.39921878 0.74846904 0.45625001] | [0.14261818 0.48046879 0.85792021 0.63671875] | 13C NMR | 100 MHz | CDCl3 | 19.9, 24.9, 32.6, 43.8, 53.7, 99.8, 104.6, 105.4, 123.4, 130.0, 136.0, 141.0, 149.4, 156.9, 204.8 | null | [(19.9, None, None), (24.9, None, None), (32.6, None, None), (43.8, None, None), (53.7, None, None), (99.8, None, None), (104.6, None, None), (105.4, None, None), (123.4, None, None), (130.0, None, None), (136.0, None, None), (141.0, None, None), (149.4, None, None), (156.9, None, None), (204.8, None, None)] | 19 | 15 | 15 |
10.1039_c5cc05508c | CCC1(CCCNc2cccc(O)c2)C(=O)c2ccccc2C1=O | 7 | 7 | [0.1452439 0.14902344 0.3587566 0.20585939] | [0.14206539 0.21835938 0.77334431 0.25429689] | 1H NMR | 400 MHz | CDCl3 | 0.70 (t, 3H, J = 7.6 Hz), 1.28-1.40 (m, 2H), 1.82-1.97 (m, 4H), 2.96 (t, 2H, J = 6.8 Hz), 5.99 (dd, 1H, J = 2.0, 2.0 Hz), 6.08 (dd, 1H, J = 2.0, 8.0 Hz), 6.14 (dd, 1H, J = 2.0, 8.0 Hz), 6.96 (dd, 1H, J = 8.0, 8.0 Hz), 7.82-7.90 (m, 2H), 7.94-8.02 (m, 2H) | null | [('t', ['7.6Hz'], '3H', 0.7, 0.7), ('m', [], '2H', 1.4, 1.28), ('m', [], '4H', 1.97, 1.82), ('t', ['6.8Hz'], '2H', 2.96, 2.96), ('dd', ['2.0Hz', '2.0Hz'], '1H', 5.99, 5.99), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.08, 6.08), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.14, 6.14), ('dd', ['8.0Hz', '8.0Hz'], '1H', 6.96, 6.96), ('m', []... | 21 | 13 | 19 |
10.1039_c5cc05508c | CCC1(CCCNc2cccc(O)c2)C(=O)c2ccccc2C1=O | 7 | 7 | [0.1452439 0.14902344 0.3587566 0.20585939] | [0.14206539 0.21835938 0.77334431 0.25429689] | 13C NMR | 100 MHz | CDCl3 | 9.1, 24.8, 28.5, 31.9, 43.8, 58.6, 99.7, 104.5, 105.4, 123.0, 130.0, 135.9, 142.2, 149.5, 157.0, 205.1 | null | [(9.1, None, None), (24.8, None, None), (28.5, None, None), (31.9, None, None), (43.8, None, None), (58.6, None, None), (99.7, None, None), (104.5, None, None), (105.4, None, None), (123.0, None, None), (130.0, None, None), (135.9, None, None), (142.2, None, None), (149.5, None, None), (157.0, None, None), (205.1, None... | 20 | 16 | 16 |
10.1039_c5cc05508c | c1(CC2(CCCNc3cccc(O)c3)C(=O)c3ccccc3C2=O)ccccc1 | 7 | 7 | [0.14482931 0.55234377 0.3587566 0.61015628] | [0.14206539 0.62265631 0.78274162 0.66093753] | 1H NMR | 400 MHz | CDCl3 | 1.32-1.44 (m, 2H), 1.99-2.10 (m, 2H), 2.98 (t, 2H, J = 6.8 Hz), 3.13 (s, 2H), 6.06 (dd, 1H, J = 2.0, 2.0 Hz), 6.13 (dd, 1H, J = 2.0, 8.0 Hz), 6.19 (dd, 1H, J = 2.0, 8.0 Hz), 6.90-7.05 (m, 6H), 7.63-7.91 (m, 2H), 7.75-7.82 (m, 2H) | null | [('m', [], '2H', 1.44, 1.32), ('m', [], '2H', 2.1, 1.99), ('t', ['6.8Hz'], '2H', 2.98, 2.98), ('s', [], '2H', 3.13, 3.13), ('dd', ['2.0Hz', '2.0Hz'], '1H', 6.06, 6.06), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.13, 6.13), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.19, 6.19), ('m', [], '6H', 7.05, 6.9), ('m', [], '2H', 7.91, 7.63), ('... | 23 | 15 | 21 |
10.1039_c5cc05508c | c1(CC2(CCCNc3cccc(O)c3)C(=O)c3ccccc3C2=O)ccccc1 | 7 | 7 | [0.14482931 0.55234377 0.3587566 0.61015628] | [0.14206539 0.62265631 0.78274162 0.66093753] | 13C NMR | 100 MHz | CDCl3 | 24.9, 32.7, 41.6, 43.9, 60.0, 99.5, 104.4, 105.7, 122.7, 126.7, 128.0, 129.7, 130.2, 135.2, 135.6, 142.5, 149.5, 156.8, 204.2 | null | [(24.9, None, None), (32.7, None, None), (41.6, None, None), (43.9, None, None), (60.0, None, None), (99.5, None, None), (104.4, None, None), (105.7, None, None), (122.7, None, None), (126.7, None, None), (128.0, None, None), (129.7, None, None), (130.2, None, None), (135.2, None, None), (135.6, None, None), (142.5, No... | 25 | 19 | 19 |
10.1039_c5cc05508c | CC1(CCCNc2cccc(O)c2)C(=O)c2cc(Cl)c(Cl)cc2C1=O | 8 | 8 | [0.14469112 0.14902344 0.38584297 0.20566407] | [0.14206539 0.21835938 0.84962845 0.25664064] | 1H NMR | 400 MHz | CDCl3 | 1.28 (s, 3H), 1.33-1.43 (m, 2H), 1.87-1.97 (m, 2H), 2.96 (t, 2H, J = 6.8 Hz), 5.99 (dd, 1H, J = 2.0, 2.0 Hz), 6.08 (dd, 1H, J = 2.0, 8.0 Hz), 6.17 (dd, 1H, J = 2.0, 8.0 Hz), 6.96 (dd, 1H, J = 8.0, 8.0 Hz), 8.04 (s, 2H) | null | [('s', [], '3H', 1.28, 1.28), ('m', [], '2H', 1.43, 1.33), ('m', [], '2H', 1.97, 1.87), ('t', ['6.8Hz'], '2H', 2.96, 2.96), ('dd', ['2.0Hz', '2.0Hz'], '1H', 5.99, 5.99), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.08, 6.08), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.17, 6.17), ('dd', ['8.0Hz', '8.0Hz'], '1H', 6.96, 6.96), ('s', [], '2... | 17 | 11 | 15 |
10.1039_c5cc05508c | CC1(CCCNc2cccc(O)c2)C(=O)c2cc(Cl)c(Cl)cc2C1=O | 8 | 8 | [0.14469112 0.14902344 0.38584297 0.20566407] | [0.14206539 0.21835938 0.84962845 0.25664064] | 13C NMR | 100 MHz | CDCl3 | 20.1, 25.0, 32.8, 43.8, 54.1, 99.6, 104.6, 105.8, 125.2, 130.1, 139.7, 141.4, 149.3, 156.7, 202.2 | null | [(20.1, None, None), (25.0, None, None), (32.8, None, None), (43.8, None, None), (54.1, None, None), (99.6, None, None), (104.6, None, None), (105.8, None, None), (125.2, None, None), (130.1, None, None), (139.7, None, None), (141.4, None, None), (149.3, None, None), (156.7, None, None), (202.2, None, None)] | 19 | 15 | 15 |
10.1039_c5cc05508c | CC1(CCNc2cccc(O)c2)C(=O)c2ccccc2C1=O | 8 | 8 | [0.14510571 0.55273441 0.34134391 0.60976564] | [0.14206539 0.62265631 0.78495278 0.66093753] | 1H NMR | 400 MHz | CDCl3 | 1.32 (s, 3H), 2.21 (t, 2H, J = 6.8 Hz), 2.96 (t, 2H, J = 6.8 Hz), 5.84 (brs, 1H), 5.94 (d, 1H, J = 8.0 Hz), 6.10 (dd, 1H, J = 2.0, 8.0 Hz), 6.87 (dd, 1H, J = 8.0, 8.0 Hz), 7.73-7.80 (m, 2H), 7.87-7.95 (m, 2H) | null | [('s', [], '3H', 1.32, 1.32), ('t', ['6.8Hz'], '2H', 2.21, 2.21), ('t', ['6.8Hz'], '2H', 2.96, 2.96), ('brs', [], '1H', 5.84, 5.84), ('d', ['8.0Hz'], '1H', 5.94, 5.94), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.1, 6.1), ('dd', ['8.0Hz', '8.0Hz'], '1H', 6.87, 6.87), ('m', [], '2H', 7.8, 7.73), ('m', [], '2H', 7.95, 7.87)] | 17 | 11 | 15 |
10.1039_c5cc05508c | CC1(CCNc2cccc(O)c2)C(=O)c2ccccc2C1=O | 8 | 8 | [0.14510571 0.55273441 0.34134391 0.60976564] | [0.14206539 0.62265631 0.78495278 0.66093753] | 13C NMR | 100 MHz | CDCl3 | 20.0, 34.9, 39.9, 53.1, 100.0, 105.0, 105.4, 123.1, 129.7, 135.4, 140.7, 148.3, 156.6, 204.2 | null | [(20.0, None, None), (34.9, None, None), (39.9, None, None), (53.1, None, None), (100.0, None, None), (105.0, None, None), (105.4, None, None), (123.1, None, None), (129.7, None, None), (135.4, None, None), (140.7, None, None), (148.3, None, None), (156.6, None, None), (204.2, None, None)] | 18 | 14 | 14 |
10.1039_c5cc05508c | CCC1(CCNc2cccc(O)c2)C(=O)c2ccccc2C1=O | 9 | 9 | [0.1453821 0.14921876 0.34134391 0.20585939] | [0.14206539 0.21835938 0.76836927 0.25429689] | 1H NMR | 400 MHz | CDCl3 | 0.71 (t, 3H, J = 7.6 Hz), 1.88 (q, 2H, J = 7.6 Hz), 2.20 (t, 2H, J = 6.8 Hz), 2.93 (t, 2H, J = 6.8 Hz), 5.81 (dd, 1H, J = 2.0, 2.0 Hz), 5.92 (dd, 1H, J = 2.0, 8.0 Hz), 6.09 (dd, 1H, J = 2.0, 8.0 Hz), 6.87 (dd, 1H, J = 8.0, 8.0 Hz), 7.72-7.80 (m, 2H), 7.88-7.94 (m, 2H) | null | [('t', ['7.6Hz'], '3H', 0.71, 0.71), ('q', ['7.6Hz'], '2H', 1.88, 1.88), ('t', ['6.8Hz'], '2H', 2.2, 2.2), ('t', ['6.8Hz'], '2H', 2.93, 2.93), ('dd', ['2.0Hz', '2.0Hz'], '1H', 5.81, 5.81), ('dd', ['2.0Hz', '8.0Hz'], '1H', 5.92, 5.92), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.09, 6.09), ('dd', ['8.0Hz', '8.0Hz'], '1H', 6.87, ... | 19 | 12 | 17 |
10.1039_c5cc05508c | CCC1(CCNc2cccc(O)c2)C(=O)c2ccccc2C1=O | 9 | 9 | [0.1453821 0.14921876 0.34134391 0.20585939] | [0.14206539 0.21835938 0.76836927 0.25429689] | 13C NMR | 100 MHz | CDCl3 | 9.0, 28.8, 34.7, 39.8, 57.7, 99.5, 104.8, 105.5, 122.8, 129.9, 135.6, 142.2, 148.6, 156.6, 204.5 | null | [(9.0, None, None), (28.8, None, None), (34.7, None, None), (39.8, None, None), (57.7, None, None), (99.5, None, None), (104.8, None, None), (105.5, None, None), (122.8, None, None), (129.9, None, None), (135.6, None, None), (142.2, None, None), (148.6, None, None), (156.6, None, None), (204.5, None, None)] | 19 | 15 | 15 |
10.1039_c5cc05508c | c1(CC2(CCNc3cccc(O)c3)C(=O)c3ccccc3C2=O)ccccc1 | 9 | 9 | [0.14510571 0.55273441 0.34134391 0.60976564] | [0.14206539 0.62265631 0.77942495 0.65859376] | 1H NMR | 400 MHz | CDCl3 | 2.30 (t, 2H, J = 6.8 Hz), 2.92 (t, 2H, J = 6.8 Hz), 3.14 (s, 2H), 5.85 (brs, 1H), 5.88 (d, 1H, J = 8.0 Hz), 6.15 (dd, 1H, J = 2.0, 8.0 Hz), 6.84 (dd, 1H, J = 8.0, 8.0 Hz), 6.88-7.04 (m, 5H), 7.49-7.58 (m, 2H), 7.66-7.72 (m, 2H) | null | [('t', ['6.8Hz'], '2H', 2.3, 2.3), ('t', ['6.8Hz'], '2H', 2.92, 2.92), ('s', [], '2H', 3.14, 3.14), ('brs', [], '1H', 5.85, 5.85), ('d', ['8.0Hz'], '1H', 5.88, 5.88), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.15, 6.15), ('dd', ['8.0Hz', '8.0Hz'], '1H', 6.84, 6.84), ('m', [], '5H', 7.04, 6.88), ('m', [], '2H', 7.58, 7.49), ('m... | 21 | 14 | 19 |
10.1039_c5cc05508c | c1(CC2(CCNc3cccc(O)c3)C(=O)c3ccccc3C2=O)ccccc1 | 9 | 9 | [0.14510571 0.55273441 0.34134391 0.60976564] | [0.14206539 0.62265631 0.77942495 0.65859376] | 13C NMR | 100 MHz | CDCl3 | 35.3, 37.0, 41.8, 59.0, 99.5, 104.8, 105.5, 122.5, 126.8, 128.0, 129.8, 130.0, 134.9, 135.3, 142.3, 148.6, 156.6, 203.8 | null | [(35.3, None, None), (37.0, None, None), (41.8, None, None), (59.0, None, None), (99.5, None, None), (104.8, None, None), (105.5, None, None), (122.5, None, None), (126.8, None, None), (128.0, None, None), (129.8, None, None), (130.0, None, None), (134.9, None, None), (135.3, None, None), (142.3, None, None), (148.6, N... | 24 | 18 | 18 |
10.1039_c5cc05508c | CC1(CCNc2cccc(O)c2)C(=O)c2cc(Cl)c(Cl)cc2C1=O | 10 | 10 | [0.14441473 0.14902344 0.36870669 0.20566407] | [0.14206539 0.2185547 0.83636167 0.25566407] | 1H NMR | 400 MHz | CDCl3 | 1.26 (s, 3H), 2.21 (t, 2H, J = 6.8 Hz), 2.92 (t, 2H, J = 6.8 Hz), 5.88 (brs, 1H), 5.92 (d, 1H, J = 8.0 Hz), 6.16 (dd, 1H, J = 2.0, 8.0 Hz), 6.86 (dd, 1H, J = 8.0, 8.0 Hz), 7.87 (s, 2H) | null | [('s', [], '3H', 1.26, 1.26), ('t', ['6.8Hz'], '2H', 2.21, 2.21), ('t', ['6.8Hz'], '2H', 2.92, 2.92), ('brs', [], '1H', 5.88, 5.88), ('d', ['8.0Hz'], '1H', 5.92, 5.92), ('dd', ['2.0Hz', '8.0Hz'], '1H', 6.16, 6.16), ('dd', ['8.0Hz', '8.0Hz'], '1H', 6.86, 6.86), ('s', [], '2H', 7.87, 7.87)] | 15 | 10 | 13 |
10.1021_acs.orglett.2c01117 | c1(C#N)ccc(NC(C)C(=O)O)cc1 | 4 | 4 | [0.1543733 0.328125 0.30018566 0.3699219 ] | [0.14691699 0.31328128 0.84836274 0.41406254] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 8.8 Hz, 2H), 6.59 (d, J = 8.8 Hz, 2H), 4.21 (t, J = 7.0 Hz, 1H), 1.57 (d, J = 7.0 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 7.46, 7.46), ('d', ['8.8Hz'], '2H', 6.59, 6.59), ('t', ['7.0Hz'], '1H', 4.21, 4.21), ('d', ['7.0Hz'], '3H', 1.57, 1.57)] | 10 | 6 | 8 |
10.1021_acs.orglett.2c01117 | c1(C#N)ccc(NC(C)C(=O)O)cc1 | 4 | 4 | [0.1543733 0.328125 0.30018566 0.3699219 ] | [0.14691699 0.31328128 0.84836274 0.41406254] | 13C NMR | 101 MHz | DMSO-d6 | 174.9, 151.4, 133.4, 120.5, 112.3, 96.5, 50.5, 17.8 | null | [(174.9, None, None), (151.4, None, None), (133.4, None, None), (120.5, None, None), (112.3, None, None), (96.5, None, None), (50.5, None, None), (17.8, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.2c01117 | C(C)(Nc1ccc2ccccc2c1)C(=O)O | 5 | 5 | [0.15685874 0.27167969 0.30405188 0.30839847] | [0.32642083 0.2576172 0.84781045 0.33066408] | 1H NMR | 400 MHz | DMSO-d6 | 7.66 (t, J = 8.2 Hz, 2H), 7.57 (d, J = 8.3 Hz, 1H), 7.32 (t, J = 7.7 Hz, 1H), 7.17 (d, J = 7.5 Hz, 1H), 7.11 (d, J = 8.9 Hz, 1H), 6.78 (s, 1H), 4.14 (q, J = 7.3 Hz, 1H), 1.45 (d, J = 6.2 Hz, 3H) | null | [('t', ['8.2Hz'], '2H', 7.66, 7.66), ('d', ['8.3Hz'], '1H', 7.57, 7.57), ('t', ['7.7Hz'], '1H', 7.32, 7.32), ('d', ['7.5Hz'], '1H', 7.17, 7.17), ('d', ['8.9Hz'], '1H', 7.11, 7.11), ('s', [], '1H', 6.78, 6.78), ('q', ['7.3Hz'], '1H', 4.14, 4.14), ('d', ['6.2Hz'], '3H', 1.45, 1.45)] | 13 | 11 | 11 |
10.1021_acs.orglett.2c01117 | C(C)(Nc1ccc2ccccc2c1)C(=O)O | 5 | 5 | [0.15685874 0.27167969 0.30405188 0.30839847] | [0.32642083 0.2576172 0.84781045 0.33066408] | 13C NMR | 101 MHz | DMSO-d6 | 175.4, 144.7, 134.7, 128.5, 127.5, 127.2, 126.2, 125.7, 121.9, 118.7, 104.7, 51.7, 17.9 | null | [(175.4, None, None), (144.7, None, None), (134.7, None, None), (128.5, None, None), (127.5, None, None), (127.2, None, None), (126.2, None, None), (125.7, None, None), (121.9, None, None), (118.7, None, None), (104.7, None, None), (51.7, None, None), (17.9, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.2c01117 | C(C)(Nc1cccc2ccccc12)C(=O)O | 5 | 5 | [0.15934418 0.4527344 0.29190087 0.49882815] | [0.31592676 0.44296877 0.85057205 0.51484379] | 1H NMR | 400 MHz | DMSO-d6 | 8.29 (d, J = 7.5 Hz, 1H), 7.81-7.74 (m, 1H), 7.48-7.39 (m, 2H), 7.26 (t, J = 7.9, 1H), 7.16 (d, J = 8.1 Hz, 1H), 6.39 (d, J = 6.9 Hz, 1H), 4.16-4.10 (m, 1H), 1.56 (d, J = 7.0 Hz, 2H), 1.24 (d, J = 6.9 Hz, 1H) | null | [('d', ['7.5Hz'], '1H', 8.29, 8.29), ('m', [], '1H', 7.81, 7.74), ('m', [], '2H', 7.48, 7.39), ('t', "['7.9Hz']", '1H', 7.26, 7.26), ('d', ['8.1Hz'], '1H', 7.16, 7.16), ('d', ['6.9Hz'], '1H', 6.39, 6.39), ('m', [], '1H', 4.16, 4.1), ('d', ['7.0Hz'], '2H', 1.56, 1.56), ('d', ['6.9Hz'], '1H', 1.24, 1.24)] | 13 | 11 | 11 |
10.1021_acs.orglett.2c01117 | C(C)(Nc1cccc2ccccc12)C(=O)O | 5 | 5 | [0.15934418 0.4527344 0.29190087 0.49882815] | [0.31592676 0.44296877 0.85057205 0.51484379] | 13C NMR | 101 MHz | DMSO-d6 | 176.0, 143.2, 134.1, 128.0, 126.6, 125.8, 124.2, 123.1, 122.0, 116.4, 103.8, 51.6, 18.1 | null | [(176.0, None, None), (143.2, None, None), (134.1, None, None), (128.0, None, None), (126.6, None, None), (125.8, None, None), (124.2, None, None), (123.1, None, None), (122.0, None, None), (116.4, None, None), (103.8, None, None), (51.6, None, None), (18.1, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.2c01117 | C(C)(Nc1cccc2cccnc12)C(=O)O | 5 | 5 | [0.16873361 0.63359378 0.28858695 0.69765626] | [0.31399364 0.62929689 0.84836274 0.70039067] | 1H NMR | 600 MHz | DMSO-d6 | 8.77 (d, J = 2.6 Hz, 1H), 8.22 (d, J = 8.3 Hz, 1H), 7.52-7.49 (m, 1H), 7.37 (t, J = 7.9 Hz, 1H), 7.13 (d, J = 8.2 Hz, 1H), 6.66 (d, J=7.8 Hz, 1H), 4.29 (q, J = 6.9 Hz, 1H), 1.52 (d, J = 7.0 Hz, 3H) | null | [('d', ['2.6Hz'], '1H', 8.77, 8.77), ('d', ['8.3Hz'], '1H', 8.22, 8.22), ('m', [], '1H', 7.52, 7.49), ('t', ['7.9Hz'], '1H', 7.37, 7.37), ('d', ['8.2Hz'], '1H', 7.13, 7.13), ('d', ['7.8Hz'], '1H', 6.66, 6.66), ('q', ['6.9Hz'], '1H', 4.29, 4.29), ('d', ['7.0Hz'], '3H', 1.52, 1.52)] | 12 | 10 | 10 |
10.1021_acs.orglett.2c01117 | C(C)(Nc1cccc2cccnc12)C(=O)O | 5 | 5 | [0.16873361 0.63359378 0.28858695 0.69765626] | [0.31399364 0.62929689 0.84836274 0.70039067] | 13C NMR | 151 MHz | DMSO-d6 | 175.2, 147.2, 143.1, 137.4, 136.0, 128.3, 127.6, 121.8, 114.2, 105.0, 50.6, 18.3 | null | [(175.2, None, None), (147.2, None, None), (143.1, None, None), (137.4, None, None), (136.0, None, None), (128.3, None, None), (127.6, None, None), (121.8, None, None), (114.2, None, None), (105.0, None, None), (50.6, None, None), (18.3, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2ccccc2N1 | 8 | 8 | [0.17232369 0.18935548 0.26594183 0.2496094 ] | [0.14470771 0.18632814 0.85167668 0.42304688] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 7.6 Hz, 1H), 7.01 (t, J = 7.7 Hz, 1H), 6.68 (dd, J = 8.8, 5.8 Hz, 1H), 6.52 (d, J = 8.1 Hz, 1H), 3.41 (dd, J = 6.5, 3.3 Hz, 1H), 2.60 (dd, J = 14.0, 2.9 Hz, 1H), 2.17-2.10 (m, 1H), 1.24 (d, J = 6.1 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 7.44, 7.44), ('t', ['7.7Hz'], '1H', 7.01, 7.01), ('dd', ['8.8Hz', '5.8Hz'], '1H', 6.68, 6.68), ('d', ['8.1Hz'], '1H', 6.52, 6.52), ('dd', ['6.5Hz', '3.3Hz'], '1H', 3.41, 3.41), ('dd', ['14.0Hz', '2.9Hz'], '1H', 2.6, 2.6), ('m', [], '1H', 2.17, 2.1), ('d', ['6.1Hz'], '3H', 1.24, 1.24)] | 11 | 8 | 10 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2ccccc2N1 | 8 | 8 | [0.17232369 0.18935548 0.26594183 0.2496094 ] | [0.14470771 0.18632814 0.85167668 0.42304688] | 13C NMR | 101 MHz | CDCl3 | 151.9 (dd, J = 282.8, 295.3 Hz), 144.2 (d, J = 5.6 Hz), 128.0, 127.4 (d, J = 14.0 Hz), 117.8, 114.7, 113.7, 85.8 (dd, J = 10.3, 25.0 Hz), 46.5, 29.9, 21.8 | null | [(151.9, 'dd', [282.8, 295.3]), (144.2, 'd', 5.6), (128.0, None, None), (127.4, 'd', 14.0), (117.8, None, None), (114.7, None, None), (113.7, None, None), (85.8, 'dd', [10.3, 25.0]), (46.5, None, None), (29.9, None, None), (21.8, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2ccccc2N1 | 8 | 8 | [0.17232369 0.18935548 0.26594183 0.2496094 ] | [0.14470771 0.18632814 0.85167668 0.42304688] | 19F NMR | 377 MHz | CDCl3 | -89.22 (d, J = 45.1 Hz),-91.16 (d, J = 45.2 Hz) | null | [(-89.22, 'd', 45.1), (-91.16, 'd', 45.2)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | Cc1ccc2c(c1)C(=C(F)F)CC(C)N2 | 8 | 8 | [0.15823954 0.49414066 0.28057831 0.5542969 ] | [0.14581235 0.49218754 0.84891508 0.72968754] | 13C NMR | 101 MHz | CDCl3 | 152.1 (dd, J = 282.8, 295.6 Hz), 142.2 (d, J = 6.1 Hz), 130.2, 129.0, 127.8 (d, J = 13.8 Hz), 127.3, 115.3, 114.0, 86.0 (dd, J = 10.1, 25.2 Hz), 46.9, 30.3, 22.0, 20.9 | null | [(152.1, 'dd', [282.8, 295.6]), (142.2, 'd', 6.1), (130.2, None, None), (129.0, None, None), (127.8, 'd', 13.8), (127.3, None, None), (115.3, None, None), (114.0, None, None), (86.0, 'dd', [10.1, 25.2]), (46.9, None, None), (30.3, None, None), (22.0, None, None), (20.9, None, None)] | 12 | 12 | 13 |
10.1021_acs.orglett.2c01117 | Cc1ccc2c(c1)C(=C(F)F)CC(C)N2 | 8 | 8 | [0.15823954 0.49414066 0.28057831 0.5542969 ] | [0.14581235 0.49218754 0.84891508 0.72968754] | 19F NMR | 377 MHz | CDCl3 | -89.05 (d, J = 45.7 Hz),-91.02 (d, J = 45.6 Hz) | null | [(-89.05, 'd', 45.7), (-91.02, 'd', 45.6)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2cc(F)ccc2N1 | 9 | 9 | [0.16017266 0.29023438 0.27339817 0.35195314] | [0.30267108 0.28789064 0.84946742 0.35742191] | 1H NMR | 400 MHz | CDCl3 | 7.17 (d, J = 9.3 Hz, 1H), 6.75 (t, J = 8.0 Hz, 1H), 6.46 (dd, J = 5.0, 8.9 Hz, 1H), 3.75 (br, 1H), 3.39-3.35 (m, 1H), 2.60 (d, J = 14.3 Hz, 1H), 2.17-2.07 (m, 1H), 1.23 (d, J = 6.3 Hz, 3H) | null | [('d', ['9.3Hz'], '1H', 7.17, 7.17), ('t', ['8.0Hz'], '1H', 6.75, 6.75), ('dd', ['5.0Hz', '8.9Hz'], '1H', 6.46, 6.46), ('br', [], '1H', 3.75, 3.75), ('m', [], '1H', 3.39, 3.35), ('d', ['14.3Hz'], '1H', 2.6, 2.6), ('m', [], '1H', 2.17, 2.07), ('d', ['6.3Hz'], '3H', 1.23, 1.23)] | 10 | 7 | 10 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2cc(F)ccc2N1 | 9 | 9 | [0.16017266 0.29023438 0.27339817 0.35195314] | [0.30267108 0.28789064 0.84946742 0.35742191] | 13C NMR | 101 MHz | CDCl3 | 155.9 (d, J = 234.1 Hz), 152.2 (dd, J = 284.3, 296.3 Hz), 141.0, 116.2 (d, J = 7.5 Hz), 115.7 (d, J = 8.1 Hz), 115.2 (d, J = 22.9 Hz), 113.7 (dd, J = 14.9, 24.4 Hz), 87.1-85.1 (m), 46.8, 30.0, 21.9 | null | [(155.9, 'd', 234.1), (152.2, 'dd', [284.3, 296.3]), (141.0, None, None), (116.2, 'd', 7.5), (115.7, 'd', 8.1), (115.2, 'd', 22.9), (113.7, 'dd', [14.9, 24.4]), ([87.1, 85.1], 'm', None), (46.8, None, None), (30.0, None, None), (21.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2cc(F)ccc2N1 | 9 | 9 | [0.16017266 0.29023438 0.27339817 0.35195314] | [0.30267108 0.28789064 0.84946742 0.35742191] | 19F NMR | 376 MHz | CDCl3 | -87.75 (d, J = 42.7 Hz),-89.50 (d, J = 42.6 Hz),-126.63 | null | [(-87.75, 'd', 42.7), (-126.63, None, None), (-89.5, 'd', 42.6)] | 3 | 2 | 3 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2cc(Cl)ccc2N1 | 9 | 9 | [0.16182962 0.59765629 0.28389222 0.65703128] | [0.30488037 0.59375004 0.85057205 0.66328129] | 1H NMR | 400 MHz | CDCl3 | 7.40 (s, 1H), 6.95 (dd, J = 2.4, 8.6 Hz, 1H), 6.44 (d, J = 9.4 Hz, 1H), 3.87 (br, 1H), 3.45-3.34 (m, 1H), 2.61-2.56 (m, 1H), 2.15-2.08 (m, 1H), 1.23 (d, J = 6.3 Hz, 3H) | null | [('s', [], '1H', 7.4, 7.4), ('dd', ['2.4Hz', '8.6Hz'], '1H', 6.95, 6.95), ('d', ['9.4Hz'], '1H', 6.44, 6.44), ('br', [], '1H', 3.87, 3.87), ('m', [], '1H', 3.45, 3.34), ('m', [], '1H', 2.61, 2.56), ('m', [], '1H', 2.15, 2.08), ('d', ['6.3Hz'], '3H', 1.23, 1.23)] | 10 | 7 | 10 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2cc(Cl)ccc2N1 | 9 | 9 | [0.16182962 0.59765629 0.28389222 0.65703128] | [0.30488037 0.59375004 0.85057205 0.66328129] | 13C NMR | 101 MHz | CDCl3 | 152.2 (dd, J = 284.3, 296.0 Hz), 143.0 (d, J = 5.8 Hz), 128.1, 127.1 (dd, J = 1.6, 14.8 Hz), 122.5, 116.0, 115.1 (dd, J = 3.4, 6.4 Hz), 85.6 (dd, J = 10.3, 25.9 Hz), 46.6, 29.7, 21.9 | null | [(152.2, 'dd', [284.3, 296.0]), (143.0, 'd', 5.8), (128.1, None, None), (127.1, 'dd', [1.6, 14.8]), (122.5, None, None), (116.0, None, None), (115.1, 'dd', [3.4, 6.4]), (85.6, 'dd', [10.3, 25.9]), (46.6, None, None), (29.7, None, None), (21.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2cc(Cl)ccc2N1 | 9 | 9 | [0.16182962 0.59765629 0.28389222 0.65703128] | [0.30488037 0.59375004 0.85057205 0.66328129] | 19F NMR | 377 MHz | CDCl3 | -87.82 (d, J = 42.3 Hz),-89.78 (d, J = 42.4 Hz) | null | [(-87.82, 'd', 42.3), (-89.78, 'd', 42.4)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2cc(Br)ccc2N1 | 10 | 10 | [0.16597201 0.0975586 0.2874823 0.15810548] | [0.31344133 0.09370118 0.84836274 0.16289064] | 1H NMR | 400 MHz | CDCl3 | 7.53 (s, 1H), 7.08 (d, J = 8.9 Hz, 1H), 6.39 (d, J = 8.6 Hz, 1H), 3.89 (br, 1H), 3.51-3.27 (m, 1H), 2.61-2.56 (m, 1H), 2.21-1.96 (m, 1H), 1.23 (d, J = 6.2 Hz, 3H) | null | [('s', [], '1H', 7.53, 7.53), ('d', ['8.9Hz'], '1H', 7.08, 7.08), ('d', ['8.6Hz'], '1H', 6.39, 6.39), ('br', [], '1H', 3.89, 3.89), ('m', [], '1H', 3.51, 3.27), ('m', [], '1H', 2.61, 2.56), ('m', [], '1H', 2.21, 1.96), ('d', ['6.2Hz'], '3H', 1.23, 1.23)] | 10 | 7 | 10 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2cc(Br)ccc2N1 | 10 | 10 | [0.16597201 0.0975586 0.2874823 0.15810548] | [0.31344133 0.09370118 0.84836274 0.16289064] | 13C NMR | 101 MHz | CDCl3 | 152.3 (dd, J = 284.3, 296.2 Hz), 143.3 (d, J = 5.8 Hz), 130.9, 130.0 (d, J = 14.8 Hz), 116.3, 115.7 (dd, J = 3.5, 6.4 Hz), 109.5, 85.5 (dd, J = 10.4, 25.9 Hz), 46.6, 29.6, 21.9 | null | [(152.3, 'dd', [284.3, 296.2]), (143.3, 'd', 5.8), (130.9, None, None), (130.0, 'd', 14.8), (116.3, None, None), (115.7, 'dd', [3.5, 6.4]), (109.5, None, None), (85.5, 'dd', [10.4, 25.9]), (46.6, None, None), (29.6, None, None), (21.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2cc(Br)ccc2N1 | 10 | 10 | [0.16597201 0.0975586 0.2874823 0.15810548] | [0.31344133 0.09370118 0.84836274 0.16289064] | 19F NMR | 376 MHz | CDCl3 | -87.81 (d, J = 42.4 Hz),-89.76 (d, J = 42.7 Hz) | null | [(-87.81, 'd', 42.4), (-89.76, 'd', 42.7)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | C(F)(F)(F)c1ccc2c(c1)C(=C(F)F)CC(C)N2 | 10 | 10 | [0.16155346 0.40859376 0.29714789 0.47265629] | [0.32669698 0.39921878 0.84836274 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 7.65 (s, 1H), 7.22 (d, J = 10.5 Hz, 1H), 6.52 (d, J = 8.5 Hz, 1H), 4.19 (br, 1H), 3.51-3.48 (m, 1H), 2.65-2.60 (m, 1H), 2.18-2.11 (m, 1H), 1.26 (d, J = 6.3 Hz, 3H) | null | [('s', [], '1H', 7.65, 7.65), ('d', ['10.5Hz'], '1H', 7.22, 7.22), ('d', ['8.5Hz'], '1H', 6.52, 6.52), ('br', [], '1H', 4.19, 4.19), ('m', [], '1H', 3.51, 3.48), ('m', [], '1H', 2.65, 2.6), ('m', [], '1H', 2.18, 2.11), ('d', ['6.3Hz'], '3H', 1.26, 1.26)] | 10 | 7 | 10 |
10.1021_acs.orglett.2c01117 | C(F)(F)(F)c1ccc2c(c1)C(=C(F)F)CC(C)N2 | 10 | 10 | [0.16155346 0.40859376 0.29714789 0.47265629] | [0.32669698 0.39921878 0.84836274 0.49609379] | 13C NMR | 101 MHz | CDCl3 | 152.4 (dd, J = 284.6, 295.5 Hz), 146.6 (d, J = 5.6 Hz), 127.0 (d, J = 4.0 Hz), 125.0 (q, J = 270.6 Hz), 119.4 (q, J = 32.6 Hz), 114.3, 113.1 (dd, J = 3.6, 6.2 Hz), 112.4, 85.4 (dd, J = 10.8, 25.9 Hz), 46.5, 29.2, 21.8 | null | [(152.4, 'dd', [284.6, 295.5]), (146.6, 'd', 5.6), (127.0, 'd', 4.0), (125.0, 'q', 270.6), (119.4, 'q', 32.6), (114.3, None, None), (113.1, 'dd', [3.6, 6.2]), (112.4, None, None), (85.4, 'dd', [10.8, 25.9]), (46.5, None, None), (29.2, None, None), (21.8, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c01117 | C(F)(F)(F)c1ccc2c(c1)C(=C(F)F)CC(C)N2 | 10 | 10 | [0.16155346 0.40859376 0.29714789 0.47265629] | [0.32669698 0.39921878 0.84836274 0.49609379] | 19F NMR | 377 MHz | CDCl3 | -61.33,-88.15 (d, J = 43.0 Hz),-90.21 (d, J = 42.4 Hz) | null | [(-61.33, None, None), (-88.15, 'd', 43.0), (-90.21, 'd', 42.4)] | 5 | 2 | 3 |
10.1021_acs.orglett.2c01117 | C(#N)c1ccc2c(c1)C(=C(F)F)CC(C)N2 | 10 | 10 | [0.15823954 0.72734378 0.28223527 0.78828129] | [0.31454596 0.72343753 0.84946742 0.79296882] | 1H NMR | 400 MHz | CDCl3 | 7.65 (s, 1H), 7.23 (d, J = 8.4 Hz, 1H), 6.49 (d, J = 8.4 Hz, 1H), 4.45 (br, 1H), 3.55-3.51 (m, 1H), 2.64-2.59 (m, 1H), 2.16-2.10 (m, 1H), 1.27 (d, J = 6.3 Hz, 3H) | null | [('s', [], '1H', 7.65, 7.65), ('d', ['8.4Hz'], '1H', 7.23, 7.23), ('d', ['8.4Hz'], '1H', 6.49, 6.49), ('br', [], '1H', 4.45, 4.45), ('m', [], '1H', 3.55, 3.51), ('m', [], '1H', 2.64, 2.59), ('m', [], '1H', 2.16, 2.1), ('d', ['6.3Hz'], '3H', 1.27, 1.27)] | 10 | 7 | 10 |
10.1021_acs.orglett.2c01117 | C(#N)c1ccc2c(c1)C(=C(F)F)CC(C)N2 | 10 | 10 | [0.15823954 0.72734378 0.28223527 0.78828129] | [0.31454596 0.72343753 0.84946742 0.79296882] | 13C NMR | 101 MHz | CDCl3 | 152.6 (dd, J = 282.4, 294.9 Hz), 147.2 (d, J = 5.2 Hz), 132.0 (d, J = 13.8 Hz), 131.9, 120.5, 114.5, 113.5, 99.3, 84.7 (dd, J = 11.1, 26.1 Hz), 46.4, 28.7, 21.8 | null | [(152.6, 'dd', [282.4, 294.9]), (147.2, 'd', 5.2), (132.0, 'd', 13.8), (131.9, None, None), (120.5, None, None), (114.5, None, None), (113.5, None, None), (99.3, None, None), (84.7, 'dd', [11.1, 26.1]), (46.4, None, None), (28.7, None, None), (21.8, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c01117 | C(#N)c1ccc2c(c1)C(=C(F)F)CC(C)N2 | 10 | 10 | [0.15823954 0.72734378 0.28223527 0.78828129] | [0.31454596 0.72343753 0.84946742 0.79296882] | 19F NMR | 377 MHz | CDCl3 | -87.58 (d, J = 40.9 Hz),-89.60 (d, J = 40.9 Hz) | null | [(-87.58, 'd', 40.9), (-89.6, 'd', 40.9)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | Cc1cccc2c1NC(C)CC2=C(F)F | 11 | 11 | [0.17618992 0.22851564 0.26953192 0.29414063] | [0.30708965 0.22304689 0.84946742 0.29335939] | 1H NMR | 400 MHz | CDCl3 | 7.34 (d, J = 8.0 Hz, 1H), 6.93 (d, J = 6.4 Hz, 1H), 6.63 (t, J = 7.7 Hz, 1H), 3.70 (br, 1H), 3.50-3.45 (m, 1H), 2.64-2.59 (m, 1H), 2.22-2.12 (m, 1H), 2.10 (s, 3H), 1.29 (d, J = 6.3 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 7.34, 7.34), ('d', ['6.4Hz'], '1H', 6.93, 6.93), ('t', ['7.7Hz'], '1H', 6.63, 6.63), ('br', [], '1H', 3.7, 3.7), ('m', [], '1H', 3.5, 3.45), ('m', [], '1H', 2.64, 2.59), ('m', [], '1H', 2.22, 2.12), ('s', [], '3H', 2.1, 2.1), ('d', ['6.3Hz'], '3H', 1.29, 1.29)] | 13 | 8 | 13 |
10.1021_acs.orglett.2c01117 | Cc1cccc2c1NC(C)CC2=C(F)F | 11 | 11 | [0.17618992 0.22851564 0.26953192 0.29414063] | [0.30708965 0.22304689 0.84946742 0.29335939] | 13C NMR | 101 MHz | CDCl3 | 146.13 (dd, J = 282.8, 295.6 Hz), 142.4, 129.4, 125.6 (d, J = 13.5 Hz), 121.5, 117.2, 113.3 (dd, J = 3.3, 6.2 Hz), 86.4 (dd, J = 10.5, 25.0 Hz), 46.9, 29.9, 22.3, 17.6 | null | [(146.13, 'dd', [282.8, 295.6]), (142.4, None, None), (129.4, None, None), (125.6, 'd', 13.5), (121.5, None, None), (117.2, None, None), (113.3, 'dd', [3.3, 6.2]), (86.4, 'dd', [10.5, 25.0]), (46.9, None, None), (29.9, None, None), (22.3, None, None), (17.6, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c01117 | Cc1cccc2c1NC(C)CC2=C(F)F | 11 | 11 | [0.17618992 0.22851564 0.26953192 0.29414063] | [0.30708965 0.22304689 0.84946742 0.29335939] | 19F NMR | 377 MHz | CDCl3 | -89.73 (d, J = 46.4 Hz),-91.70 (d, J = 46.6 Hz) | null | [(-89.73, 'd', 46.4), (-91.7, 'd', 46.6)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | Cc1cc(Br)c2c(c1)C(=C(F)F)CC(C)N2 | 11 | 11 | [0.1668005 0.52265629 0.28803461 0.58828126] | [0.14691699 0.51875004 0.84946742 0.75468753] | 1H NMR | 400 MHz | CDCl3 | 7.20 (s, 1H), 7.14 (s, 1H), 4.36 (br, 1H), 3.48-3.44 (m, 1H), 2.62-2.55 (m, 1H), 2.21 (s, 3H), 2.19-2.07 (m, 1H), 1.28 (d, J = 6.3 Hz, 3H) | null | [('s', [], '1H', 7.2, 7.2), ('s', [], '1H', 7.14, 7.14), ('br', [], '1H', 4.36, 4.36), ('m', [], '1H', 3.48, 3.44), ('m', [], '1H', 2.62, 2.55), ('s', [], '3H', 2.21, 2.21), ('m', [], '1H', 2.19, 2.07), ('d', ['6.3Hz'], '3H', 1.28, 1.28)] | 12 | 7 | 12 |
10.1021_acs.orglett.2c01117 | Cc1cc(Br)c2c(c1)C(=C(F)F)CC(C)N2 | 11 | 11 | [0.1668005 0.52265629 0.28803461 0.58828126] | [0.14691699 0.51875004 0.84946742 0.75468753] | 13C NMR | 151 MHz | CDCl3 | 152.2 (dd, J = 283.8, 295.8 Hz), 139.1 (d, J = 5.5 Hz), 131.9, 127.3 (d, J = 4.7 Hz), 127.2, 115.2 (dd, J = 3.6, 6.7 Hz), 109.3, 86.0 (dd, J = 10.3, 25.7 Hz), 46.9, 29.8, 22.0, 20.6 | null | [(152.2, 'dd', [283.8, 295.8]), (139.1, 'd', 5.5), (131.9, None, None), (127.3, 'd', 4.7), (127.2, None, None), (115.2, 'dd', [3.6, 6.7]), (109.3, None, None), (86.0, 'dd', [10.3, 25.7]), (46.9, None, None), (29.8, None, None), (22.0, None, None), (20.6, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c01117 | Cc1cc(Br)c2c(c1)C(=C(F)F)CC(C)N2 | 11 | 11 | [0.1668005 0.52265629 0.28803461 0.58828126] | [0.14691699 0.51875004 0.84946742 0.75468753] | 19F NMR | 377 MHz | CDCl3 | -88.23 (d, J = 43.0 Hz),-89.97 (d, J = 43.0 Hz) | null | [(-88.23, 'd', 43.0), (-89.97, 'd', 43.0)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | Cc1ccc2c(c1)NC(C)CC2=C(F)F | 11 | 11 | [0.16182962 0.82734379 0.28554919 0.88828131] | [0.31233668 0.82500003 0.84946742 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.33 (d, J = 10.1 Hz, 1H), 6.52 (d, J = 8.0 Hz, 1H), 6.35 (s, 1H), 3.80 (br, 1H), 3.45-3.35 (m, 1H), 2.59 (dt, J = 3.0, 14.1 Hz, 1H), 2.23 (s, 3H), 2.16-2.08 (m, 1H), 1.23 (d, J = 6.3 Hz, 3H) | null | [('d', ['10.1Hz'], '1H', 7.33, 7.33), ('d', ['8.0Hz'], '1H', 6.52, 6.52), ('s', [], '1H', 6.35, 6.35), ('br', [], '1H', 3.8, 3.8), ('m', [], '1H', 3.45, 3.35), ('dt', ['3.0Hz', '14.1Hz'], '1H', 2.59, 2.59), ('s', [], '3H', 2.23, 2.23), ('m', [], '1H', 2.16, 2.08), ('d', ['6.3Hz'], '3H', 1.23, 1.23)] | 13 | 8 | 13 |
10.1021_acs.orglett.2c01117 | Cc1ccc2c(c1)NC(C)CC2=C(F)F | 11 | 11 | [0.16182962 0.82734379 0.28554919 0.88828131] | [0.31233668 0.82500003 0.84946742 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 151.9 (dd, J = 284.3, 296.0 Hz), 144.4 (d, J = 5.8 Hz), 138.2, 119.2, 115.4, 111.2(m), 110.8, 85.9 (dd, J = 10.6, 25.1 Hz), 46.7, 30.2, 22.0, 21.4 | null | [(151.9, 'dd', [284.3, 296.0]), (144.4, 'd', 5.8), (138.2, None, None), (119.2, None, None), (115.4, None, None), (111.2, None, None), (110.8, None, None), (85.9, 'dd', [10.6, 25.1]), (46.7, None, None), (30.2, None, None), (22.0, None, None), (21.4, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c01117 | Cc1ccc2c(c1)NC(C)CC2=C(F)F | 11 | 11 | [0.16182962 0.82734379 0.28554919 0.88828131] | [0.31233668 0.82500003 0.84946742 0.89531253] | 19F NMR | 377 MHz | CDCl3 | -89.78 (d, J = 47.8 Hz),-92.11 (d, J = 47.8 Hz) | null | [(-89.78, 'd', 47.8), (-92.11, 'd', 47.8)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | Cc1cccc2c1C(=C(F)F)CC(C)N2 | 12 | 12 | [0.1825416 0.31914065 0.27477897 0.37929689] | [0.14526003 0.31601565 0.84946742 0.55273441] | 1H NMR | 400 MHz | CDCl3 | 6.94 (t, J = 7.8 Hz, 1H), 6.52 (d, J = 7.5 Hz, 1H), 6.30 (d, J = 8.0 Hz, 1H), 3.84 (br, 1H), 3.66-3.55 (m, 1H), 2.56-2.51 (m, 1H), 2.21 (d, J = 5.8 Hz, 3H), 2.14-2.07 (m, 1H), 1.22 (d, J = 6.3 Hz, 3H) | null | [('t', ['7.8Hz'], '1H', 6.94, 6.94), ('d', ['7.5Hz'], '1H', 6.52, 6.52), ('d', ['8.0Hz'], '1H', 6.3, 6.3), ('br', [], '1H', 3.84, 3.84), ('m', [], '1H', 3.66, 3.55), ('m', [], '1H', 2.56, 2.51), ('d', ['5.8Hz'], '3H', 2.21, 2.21), ('m', [], '1H', 2.14, 2.07), ('d', ['6.3Hz'], '3H', 1.22, 1.22)] | 13 | 8 | 13 |
10.1021_acs.orglett.2c01117 | Cc1cccc2c1C(=C(F)F)CC(C)N2 | 12 | 12 | [0.1825416 0.31914065 0.27477897 0.37929689] | [0.14526003 0.31601565 0.84946742 0.55273441] | 13C NMR | 101 MHz | CDCl3 | 150.7 (dd, J = 283.3, 291.6 Hz), 144.8 (d, J = 3.7 Hz), 136.2, 128.4, 119.3, 113.6 (dd, J = 3.5 Hz), 110.8, 85.4 (dd, J = 16.2, 25.9 Hz), 48.3, 29.7 (d, J = 2.4 Hz), 22.9, 20.4 (d, J = 11.2 Hz) | null | [(150.7, 'dd', [283.3, 291.6]), (144.8, 'd', 3.7), (136.2, None, None), (128.4, None, None), (119.3, None, None), (113.6, 'dd', 3.5), (110.8, None, None), (85.4, 'dd', [16.2, 25.9]), (48.3, None, None), (29.7, 'd', 2.4), (22.9, None, None), (20.4, 'd', 11.2)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c01117 | Cc1cccc2c1C(=C(F)F)CC(C)N2 | 12 | 12 | [0.1825416 0.31914065 0.27477897 0.37929689] | [0.14526003 0.31601565 0.84946742 0.55273441] | 19F NMR | 377 MHz | CDCl3 | -82.95 (d, J = 42.6 Hz),-94.29 (d, J = 42.8 Hz) | null | [(-82.95, 'd', 42.6), (-94.29, 'd', 42.8)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2c(ccc3ccccc23)N1 | 12 | 12 | [0.17287601 0.62812504 0.28278759 0.68828128] | [0.14581235 0.62187503 0.84946742 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 7.64 (d, J = 8.1 Hz, 1H), 7.55 (t, J = 8.6 Hz, 2H), 7.41 (t, J = 7.6 Hz, 1H), 7.18 (t, J = 6.8 Hz, 1H), 6.69 (d, J = 8.7 Hz, 1H), 4.05 (br, 1H), 3.78-3.65 (m, 1H), 2.67-2.62 (m, 1H), 2.26-2.21 (m, 1H), 1.28 (d, J = 6.3 Hz, 3H) | null | [('d', ['8.1Hz'], '1H', 7.64, 7.64), ('t', ['8.6Hz'], '2H', 7.55, 7.55), ('t', ['7.6Hz'], '1H', 7.41, 7.41), ('t', ['6.8Hz'], '1H', 7.18, 7.18), ('d', ['8.7Hz'], '1H', 6.69, 6.69), ('br', [], '1H', 4.05, 4.05), ('m', [], '1H', 3.78, 3.65), ('m', [], '1H', 2.67, 2.62), ('m', [], '1H', 2.26, 2.21), ('d', ['6.3Hz'], '3H',... | 13 | 10 | 13 |
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