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.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] | 13C NMR | 101 MHz | CDCl3 | 150.8 (dd, J = 284.6, 295.5 Hz), 142.5 (d, J = 4.3 Hz), 130.7, 129.7, 128.5, 127.7, 126.5, 123.7 (d, J = 8.8 Hz), 121.8, 117.0, 104.5 (d, J = 3.9 Hz), 84.5 (dd, J = 15.8, 26.2 Hz), 48.4, 29.3, 22.7 | null | [(150.8, 'dd', [284.6, 295.5]), (142.5, 'd', 4.3), (130.7, None, None), (129.7, None, None), (128.5, None, None), (127.7, None, None), (126.5, None, None), (123.7, 'd', 8.8), (121.8, None, None), (117.0, None, None), (104.5, 'd', 3.9), (84.5, 'dd', [15.8, 26.2]), (48.4, None, None), (29.3, None, None), (22.7, None, Non... | 15 | 15 | 15 |
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] | 19F NMR | 377 MHz | CDCl3 | -80.89 (d, J = 40.9 Hz),-94.68 (d, J = 40.8 Hz) | null | [(-80.89, 'd', 40.9), (-94.68, 'd', 40.8)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2ccc3ccccc3c2N1 | 13 | 13 | [0.1783992 0.12695313 0.28692998 0.19609376] | [0.31592676 0.12167969 0.84836274 0.21894532] | 1H NMR | 400 MHz | CDCl3 | 7.75-7.70 (m, 2H), 7.59 (dd, J = 2.2, 8.8 Hz, 1H), 7.44-7.40 (m, 2H), 7.19 (d, J = 8.8 Hz, 1H), 4.55 (br, 1H), 3.67-3.55 (m, 1H), 2.73-2.68 (m, 1H), 2.27-2.23 (m, 1H), 1.38 (d, J = 6.3 Hz, 3H) | null | [('m', [], '2H', 7.75, 7.7), ('dd', ['2.2Hz', '8.8Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.44, 7.4), ('d', ['8.8Hz'], '1H', 7.19, 7.19), ('br', [], '1H', 4.55, 4.55), ('m', [], '1H', 3.67, 3.55), ('m', [], '1H', 2.73, 2.68), ('m', [], '1H', 2.27, 2.23), ('d', ['6.3Hz'], '3H', 1.38, 1.38)] | 13 | 10 | 13 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2ccc3ccccc3c2N1 | 13 | 13 | [0.1783992 0.12695313 0.28692998 0.19609376] | [0.31592676 0.12167969 0.84836274 0.21894532] | 13C NMR | 101 MHz | CDCl3 | 156.8 (dd, J = 284.6, 295.5 Hz), 139.2, 133.5, 128.8, 126.2, 125.4, 125.3, 122.9, 119.9, 117.7 (dd, J = 3.3, 6.2 Hz), 108.1, 86.6 (dd, J = 9.6, 25.3 Hz), 47.0, 29.7, 22.1 | null | [(156.8, 'dd', [284.6, 295.5]), (139.2, None, None), (133.5, None, None), (128.8, None, None), (126.2, None, None), (125.4, None, None), (125.3, None, None), (122.9, None, None), (119.9, None, None), (117.7, 'dd', [3.3, 6.2]), (108.1, None, None), (86.6, 'dd', [9.6, 25.3]), (47.0, None, None), (29.7, None, None), (22.1... | 15 | 15 | 15 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2ccc3ccccc3c2N1 | 13 | 13 | [0.1783992 0.12695313 0.28692998 0.19609376] | [0.31592676 0.12167969 0.84836274 0.21894532] | 19F NMR | 377 MHz | CDCl3 | -90.14 (d, J = 48.6 Hz),-91.73 (d, J = 48.5 Hz) | null | [(-90.14, 'd', 48.6), (-91.73, 'd', 48.5)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2ccc3cccnc3c2N1 | 13 | 13 | [0.17398065 0.43359379 0.28499687 0.50234376] | [0.31537444 0.42734377 0.84891508 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 8.69 (d, J = 5.9 Hz, 1H), 8.01 (d, J = 8.2 Hz, 1H), 7.62 (d, J = 8.7 Hz, 1H), 7.34 (dd, J = 4.2, 8.2 Hz, 1H), 7.03 (d, J = 8.7 Hz, 1H), 6.24 (br, 1H), 3.70-3.59 (m, 1H), 2.74-2.70 (m, 1H), 2.31-2.27 (m, 1H), 1.40 (d, J = 6.3 Hz, 3H) | null | [('d', ['5.9Hz'], '1H', 8.69, 8.69), ('d', ['8.2Hz'], '1H', 8.01, 8.01), ('d', ['8.7Hz'], '1H', 7.62, 7.62), ('dd', ['4.2Hz', '8.2Hz'], '1H', 7.34, 7.34), ('d', ['8.7Hz'], '1H', 7.03, 7.03), ('br', [], '1H', 6.24, 6.24), ('m', [], '1H', 3.7, 3.59), ('m', [], '1H', 2.74, 2.7), ('m', [], '1H', 2.31, 2.27), ('d', ['6.3Hz'... | 12 | 9 | 12 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2ccc3cccnc3c2N1 | 13 | 13 | [0.17398065 0.43359379 0.28499687 0.50234376] | [0.31537444 0.42734377 0.84891508 0.52421878] | 13C NMR | 101 MHz | CDCl3 | 152.0 (dd, J = 283.5, 295.1 Hz), 147.6, 140.7 (d, J = 6.7 Hz), 137.7, 136.0, 127.8, 126.1 (d, J = 13.0 Hz), 121.7, 114.3, 86.5 (dd, J = 10.7, 25.1 Hz), 46.2, 29.7, 21.9 | null | [(152.0, 'dd', [283.5, 295.1]), (147.6, None, None), (140.7, 'd', 6.7), (137.7, None, None), (136.0, None, None), (127.8, None, None), (126.1, 'd', 13.0), (121.7, None, None), (114.3, None, None), (86.5, 'dd', [10.7, 25.1]), (46.2, None, None), (29.7, None, None), (21.9, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.2c01117 | CC1CC(=C(F)F)c2ccc3cccnc3c2N1 | 13 | 13 | [0.17398065 0.43359379 0.28499687 0.50234376] | [0.31537444 0.42734377 0.84891508 0.52421878] | 19F NMR | 377 MHz | CDCl3 | -89.62 (d, J = 46.6 Hz),-91.17 (d, J = 46.6 Hz) | null | [(-89.62, 'd', 46.6), (-91.17, 'd', 46.6)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | C1(CC)CC(=C(F)F)c2ccccc2N1 | 13 | 13 | [0.1811608 0.76484379 0.2703604 0.82578131] | [0.31482213 0.76015626 0.84836274 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 7.43 (d, J = 8.1 Hz, 1H), 7.01 (t, J = 7.4 Hz, 1H), 6.68 (t, J = 7.7 Hz, 1H), 6.53 (d, J = 8.7 Hz, 1H), 3.94 (br, 1H), 3.21-3.17 (m, 1H), 2.65-2.60 (m, 1H), 2.18 (m, 1H), 1.59-1.51 (m, 2H), 0.99 (t, J = 7.5 Hz, 3H) | null | [('d', ['8.1Hz'], '1H', 7.43, 7.43), ('t', ['7.4Hz'], '1H', 7.01, 7.01), ('t', ['7.7Hz'], '1H', 6.68, 6.68), ('d', ['8.7Hz'], '1H', 6.53, 6.53), ('br', [], '1H', 3.94, 3.94), ('m', [], '1H', 3.21, 3.17), ('m', [], '1H', 2.65, 2.6), ('m', [], '1H', 2.18, 2.18), ('m', [], '2H', 1.59, 1.51), ('t', ['7.5Hz'], '3H', 0.99, 0... | 13 | 9 | 13 |
10.1021_acs.orglett.2c01117 | C1(CC)CC(=C(F)F)c2ccccc2N1 | 13 | 13 | [0.1811608 0.76484379 0.2703604 0.82578131] | [0.31482213 0.76015626 0.84836274 0.83046876] | 13C NMR | 101 MHz | CDCl3 | 152.2 (dd, J = 282.7, 295.1 Hz), 144.3 (d, J = 5.8 Hz), 128.2, 127.6 (d, J = 13.7 Hz), 117.9, 114.96, 114.1 (dd, J = 3.4, 6.4 Hz), 85.9 (dd, J = 10.5, 25.0 Hz), 52.4, 28.8, 27.6, 10.1 | null | [(152.2, 'dd', [282.7, 295.1]), (144.3, 'd', 5.8), (128.2, None, None), (127.6, 'd', 13.7), (117.9, None, None), (114.96, None, None), (114.1, 'dd', [3.4, 6.4]), (85.9, 'dd', [10.5, 25.0]), (52.4, None, None), (28.8, None, None), (27.6, None, None), (10.1, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c01117 | C1(CC)CC(=C(F)F)c2ccccc2N1 | 13 | 13 | [0.1811608 0.76484379 0.2703604 0.82578131] | [0.31482213 0.76015626 0.84836274 0.83046876] | 19F NMR | 377 MHz | CDCl3 | -89.23 (d, J = 45.6 Hz),-91.46 (d, J = 45.8 Hz) | null | [(-89.23, 'd', 45.6), (-91.46, 'd', 45.8)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | C1(C(C)C)CC(=C(F)F)c2ccccc2N1 | 14 | 14 | [0.18668399 0.26562502 0.27726439 0.32734376] | [0.14581235 0.26015626 0.85167668 0.49687503] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 8.0 Hz, 1H), 7.01 (t, J = 7.6 Hz, 1H), 6.67 (t, J = 7.6 Hz, 1H), 6.54 (d, J = 8.1 Hz, 1H), 3.98 (br, 1H), 3.05-3.00 (m, 1H), 2.59-2.54 (m, 1H), 2.30-2.24 (m, 1H), 1.78-0.98 (m, 1H), 1.00 (dd, J = 6.8, 9.2 Hz, 6H) | null | [('d', ['8.0Hz'], '1H', 7.42, 7.42), ('t', ['7.6Hz'], '1H', 7.01, 7.01), ('t', ['7.6Hz'], '1H', 6.67, 6.67), ('d', ['8.1Hz'], '1H', 6.54, 6.54), ('br', [], '1H', 3.98, 3.98), ('m', [], '1H', 3.05, 3.0), ('m', [], '1H', 2.59, 2.54), ('m', [], '1H', 2.3, 2.24), ('m', [], '1H', 1.78, 0.98), ('dd', ['6.8Hz', '9.2Hz'], '6H'... | 15 | 9 | 15 |
10.1021_acs.orglett.2c01117 | C1(C(C)C)CC(=C(F)F)c2ccccc2N1 | 14 | 14 | [0.18668399 0.26562502 0.27726439 0.32734376] | [0.14581235 0.26015626 0.85167668 0.49687503] | 13C NMR | 101 MHz | CDCl3 | 152.1 (dd, J = 282.4, 294.9 Hz), 144.5 (d, J = 5.8 Hz), 128.2, 127.6 (d, J = 13.7 Hz), 117.7, 114.9, 114.1, 86.1 (dd, J = 10.6, 24.9 Hz), 56.6, 32.1, 24.9, 18.8, 18.5 | null | [(152.1, 'dd', [282.4, 294.9]), (144.5, 'd', 5.8), (128.2, None, None), (127.6, 'd', 13.7), (117.7, None, None), (114.9, None, None), (114.1, None, None), (86.1, 'dd', [10.6, 24.9]), (56.6, None, None), (32.1, None, None), (24.9, None, None), (18.8, None, None), (18.5, None, None)] | 13 | 12 | 13 |
10.1021_acs.orglett.2c01117 | C1(C(C)C)CC(=C(F)F)c2ccccc2N1 | 14 | 14 | [0.18668399 0.26562502 0.27726439 0.32734376] | [0.14581235 0.26015626 0.85167668 0.49687503] | 19F NMR | 377 MHz | CDCl3 | -89.25 (d, J = 46.4 Hz),-91.79 (d, J = 46.4 Hz) | null | [(-89.25, 'd', 46.4), (-91.79, 'd', 46.4)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | c1(C2CC(=C(F)F)c3ccccc3N2)ccccc1 | 14 | 14 | [0.18088464 0.56914065 0.2745028 0.62929689] | [0.14581235 0.56562504 0.84946742 0.80312501] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 8.0 Hz, 1H), 7.44-7.29 (m, 5H), 7.06 (t, J = 7.6 Hz, 1H), 6.74 (t, J = 7.6 Hz, 1H), 6.60 (d, J = 8.1 Hz, 1H), 4.44-4.40 (m, 1H), 4.17 (br, 1H), 2.82-2.77 (m, J = 3.0, 14.1 Hz, 1H), 2.56-2.49 (m, 1H) | null | [('d', ['8.0Hz'], '1H', 7.48, 7.48), ('m', [], '5H', 7.44, 7.29), ('t', ['7.6Hz'], '1H', 7.06, 7.06), ('t', ['7.6Hz'], '1H', 6.74, 6.74), ('d', ['8.1Hz'], '1H', 6.6, 6.6), ('m', [], '1H', 4.44, 4.4), ('br', [], '1H', 4.17, 4.17), ('m', ['3.0Hz', '14.1Hz'], '1H', 2.82, 2.77), ('m', [], '1H', 2.56, 2.49)] | 13 | 10 | 13 |
10.1021_acs.orglett.2c01117 | c1(C2CC(=C(F)F)c3ccccc3N2)ccccc1 | 14 | 14 | [0.18088464 0.56914065 0.2745028 0.62929689] | [0.14581235 0.56562504 0.84946742 0.80312501] | 13C NMR | 101 MHz | CDCl3 | 152.1 (dd, J = 283.3, 291.6 Hz), 144.6 (d, J = 5.7 Hz), 143.1, 129.0, 128.4, 128.3, 127.8, 127.6, 126.8, 118.3, 115.1, 113.9 (d, J = 6.4 Hz), 86.1 (dd, J = 10.8, 24.9 Hz), 56.0, 31.3 | null | [(152.1, 'dd', [283.3, 291.6]), (144.6, 'd', 5.7), (143.1, None, None), (129.0, None, None), (128.4, None, None), (128.3, None, None), (127.8, None, None), (127.6, None, None), (126.8, None, None), (118.3, None, None), (115.1, None, None), (113.9, 'd', 6.4), (86.1, 'dd', [10.8, 24.9]), (56.0, None, None), (31.3, None, ... | 16 | 14 | 15 |
10.1021_acs.orglett.2c01117 | c1(C2CC(=C(F)F)c3ccccc3N2)ccccc1 | 14 | 14 | [0.18088464 0.56914065 0.2745028 0.62929689] | [0.14581235 0.56562504 0.84946742 0.80312501] | 19F NMR | 377 MHz | CDCl3 | -88.96 (d, J = 43.6 Hz),-90.33 (d, J = 43.7 Hz) | null | [(-88.96, 'd', 43.6), (-90.33, 'd', 43.7)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | c1(C2CC(=C(F)F)c3cc(OC)ccc3N2)ccccc1 | 15 | 15 | [0.15520178 0.09775391 0.28527302 0.15791016] | [0.31288899 0.09399415 0.84946742 0.16308594] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.26 (m, 5H), 7.08 (s, 1H), 6.71 (d, J = 5.9 Hz, 1H), 6.55 (d, J = 8.8 Hz, 1H), 4.33 (dd, J = 3.2, 10.9 Hz, 1H), 3.95 (br, 1H), 3.76 (s, 3H), 2.84-2.70 (m, 1H), 2.56-2.44 (m, 1H) | null | [('m', [], '5H', 7.46, 7.26), ('s', [], '1H', 7.08, 7.08), ('d', ['5.9Hz'], '1H', 6.71, 6.71), ('d', ['8.8Hz'], '1H', 6.55, 6.55), ('dd', ['3.2Hz', '10.9Hz'], '1H', 4.33, 4.33), ('br', [], '1H', 3.95, 3.95), ('s', [], '3H', 3.76, 3.76), ('m', [], '1H', 2.84, 2.7), ('m', [], '1H', 2.56, 2.44)] | 15 | 10 | 15 |
10.1021_acs.orglett.2c01117 | c1(C2CC(=C(F)F)c3cc(OC)ccc3N2)ccccc1 | 15 | 15 | [0.15520178 0.09775391 0.28527302 0.15791016] | [0.31288899 0.09399415 0.84946742 0.16308594] | 13C NMR | 101 MHz | CDCl3 | 152.4, 152.2 (dd, J = 285.0, 296.7 Hz), 143.1, 139.2 (d, J = 5.9 Hz), 129.0, 128.2, 126.9, 116.2, 115.4, 114.7 (dd, J = 3.1, 6.4 Hz), 112.3 (d, J = 14.6 Hz), 86.5 (dd, J = 10.1, 25.2 Hz), 56.4, 56.1, 31.5 | null | [(152.4, None, None), (152.2, 'dd', [285.0, 296.7]), (143.1, None, None), (139.2, 'd', 5.9), (129.0, None, None), (128.2, None, None), (126.9, None, None), (116.2, None, None), (115.4, None, None), (114.7, 'dd', [3.1, 6.4]), (112.3, 'd', 14.6), (86.5, 'dd', [10.1, 25.2]), (56.4, None, None), (56.1, None, None), (31.5, ... | 17 | 15 | 15 |
10.1021_acs.orglett.2c01117 | c1(C2CC(=C(F)F)c3cc(OC)ccc3N2)ccccc1 | 15 | 15 | [0.15520178 0.09775391 0.28527302 0.15791016] | [0.31288899 0.09399415 0.84946742 0.16308594] | 19F NMR | 376 MHz | CDCl3 | -88.02 (d, J = 42.8 Hz),-89.26 (d, J = 42.8 Hz) | null | [(-88.02, 'd', 42.8), (-89.26, 'd', 42.8)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | c1(C2CC(=C(F)F)c3cc(Cl)ccc3N2)ccccc1 | 15 | 15 | [0.16155346 0.40312503 0.27919751 0.46328126] | [0.14636467 0.39707033 0.84946742 0.63593754] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 1.4 Hz, 1H), 7.39-7.28 (m, 5H), 7.00 (d, J = 8.6 Hz, 1H), 6.51 (d, J = 8.3 Hz, 1H), 4.38 (dd, J = 3.4, 10.4 Hz, 1H), 4.18 (s, 1H), 2.79-2.74 (m, 1H), 2.52-2.47 (m, 1H) | null | [('d', ['1.4Hz'], '1H', 7.44, 7.44), ('m', [], '5H', 7.39, 7.28), ('d', ['8.6Hz'], '1H', 7.0, 7.0), ('d', ['8.3Hz'], '1H', 6.51, 6.51), ('dd', ['3.4Hz', '10.4Hz'], '1H', 4.38, 4.38), ('s', [], '1H', 4.18, 4.18), ('m', [], '1H', 2.79, 2.74), ('m', [], '1H', 2.52, 2.47)] | 12 | 9 | 12 |
10.1021_acs.orglett.2c01117 | c1(C2CC(=C(F)F)c3cc(Cl)ccc3N2)ccccc1 | 15 | 15 | [0.16155346 0.40312503 0.27919751 0.46328126] | [0.14636467 0.39707033 0.84946742 0.63593754] | 13C NMR | 101 MHz | CDCl3 | 152.3 (dd, J = 285.0, 296.7 Hz), 143.1 (d, J = 5.6 Hz), 142.6, 129.1, 128.4, 128.2, 127.2(m), 126.8, 122.9, 116.1, 115.1 (dd, J = 3.3, 6.2 Hz), 85.6 (dd, J = 10.7, 25.8 Hz), 55.8, 30.8 | null | [(152.3, 'dd', [285.0, 296.7]), (143.1, 'd', 5.6), (142.6, None, None), (129.1, None, None), (128.4, None, None), (128.2, None, None), (127.2, None, None), (126.8, None, None), (122.9, None, None), (116.1, None, None), (115.1, 'dd', [3.3, 6.2]), (85.6, 'dd', [10.7, 25.8]), (55.8, None, None), (30.8, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.2c01117 | c1(C2CC(=C(F)F)c3cc(Cl)ccc3N2)ccccc1 | 15 | 15 | [0.16155346 0.40312503 0.27919751 0.46328126] | [0.14636467 0.39707033 0.84946742 0.63593754] | 19F NMR | 377 MHz | CDCl3 | -87.46 (d, J = 40.8 Hz),-88.87 (d, J = 40.8 Hz) | null | [(-87.46, 'd', 40.8), (-88.87, 'd', 40.8)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | CC1(C)CC(=C(F)F)c2ccccc2N1 | 15 | 15 | [0.1783992 0.70820317 0.27229351 0.7683594 ] | [0.31482213 0.70468756 0.84836274 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 7.9 Hz, 1H), 7.01 (t, J = 7.6 Hz, 1H), 6.67 (t, J = 7.6 Hz, 1H), 6.48 (d, J = 8.0 Hz, 1H), 3.75 (br, 1H), 2.32 (s, 2H), 1.23 (s, 6H) | null | [('d', ['7.9Hz'], '1H', 7.44, 7.44), ('t', ['7.6Hz'], '1H', 7.01, 7.01), ('t', ['7.6Hz'], '1H', 6.67, 6.67), ('d', ['8.0Hz'], '1H', 6.48, 6.48), ('br', [], '1H', 3.75, 3.75), ('s', [], '2H', 2.32, 2.32), ('s', [], '6H', 1.23, 1.23)] | 13 | 7 | 13 |
10.1021_acs.orglett.2c01117 | CC1(C)CC(=C(F)F)c2ccccc2N1 | 15 | 15 | [0.1783992 0.70820317 0.27229351 0.7683594 ] | [0.31482213 0.70468756 0.84836274 0.77500006] | 13C NMR | 101MHz | CDCl3 | 153.0 (dd, J = 282.9, 295.2 Hz), 143.4 (d, J = 5.8 Hz), 128.4, 127.6 (d, J = 13.5 Hz), 117.5, 115.0, 113.0 (dd, J = 3.4, 6.2 Hz), 85.5 (dd, J = 10.7, 24.8 Hz), 49.3, 34.8, 28.6 | null | [(153.0, 'dd', [282.9, 295.2]), (143.4, 'd', 5.8), (128.4, None, None), (127.6, 'd', 13.5), (117.5, None, None), (115.0, None, None), (113.0, 'dd', [3.4, 6.2]), (85.5, 'dd', [10.7, 24.8]), (49.3, None, None), (34.8, None, None), (28.6, None, None)] | 12 | 11 | 11 |
10.1021_acs.orglett.2c01117 | CC1(C)CC(=C(F)F)c2ccccc2N1 | 15 | 15 | [0.1783992 0.70820317 0.27229351 0.7683594 ] | [0.31482213 0.70468756 0.84836274 0.77500006] | 19F NMR | 377 MHz | CDCl3 | -88.64 (d, J = 46.4 Hz),-92.76 (d, J = 46.3 Hz) | null | [(-88.64, 'd', 46.4), (-92.76, 'd', 46.3)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | FC(F)=C1CCNc2ccccc21 | 16 | 16 | [0.15975842 0.20898439 0.23763546 0.27656251] | [0.26538952 0.2046875 0.84836274 0.27500002] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 7.9 Hz, 1H), 7.01 (t, J = 7.7 Hz, 1H), 6.69 (t, J = 7.3Hz, 2H), 6.54 (d, J = 8.0 Hz, 1H), 3.35-3.27 (m, 2H), 2.58-2.54 (m, 2H) | null | [('d', ['7.9Hz'], '1H', 7.44, 7.44), ('t', ['7.7Hz'], '1H', 7.01, 7.01), ('t', ['7.3Hz'], '2H', 6.69, 6.69), ('d', ['8.0Hz'], '1H', 6.54, 6.54), ('m', [], '2H', 3.35, 3.27), ('m', [], '2H', 2.58, 2.54)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c01117 | FC(F)=C1CCNc2ccccc21 | 16 | 16 | [0.15975842 0.20898439 0.23763546 0.27656251] | [0.26538952 0.2046875 0.84836274 0.27500002] | 13C NMR | 101 MHz | CDCl3 | 151.9 (dd, J = 283.0, 295.2 Hz), 144.5 (d, J = 5.8 Hz), 129.3, 128.2, 127.8 (d, J = 13.9 Hz), 118.1, 115.15, 86.16 (dd, J = 10.9, 25.3 Hz), 41.3, 22.7 | null | [(151.9, 'dd', [283.0, 295.2]), (144.5, 'd', 5.8), (129.3, None, None), (128.2, None, None), (127.8, 'd', 13.9), (118.1, None, None), (115.15, None, None), (86.16, 'dd', [10.9, 25.3]), (41.3, None, None), (22.7, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.2c01117 | FC(F)=C1CCNc2ccccc21 | 16 | 16 | [0.15975842 0.20898439 0.23763546 0.27656251] | [0.26538952 0.2046875 0.84836274 0.27500002] | 19F NMR | 377 MHz | CDCl3 | -89.50 (d, J = 45.7 Hz),-90.84 (d, J = 45.3 Hz) | null | [(-89.5, 'd', 45.7), (-90.84, 'd', 45.3)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | O(/C(F)=C1/CC(C)Nc2ccccc21)C(C)(C)C | 16 | 16 | [0.16293426 0.81093751 0.26179944 0.87656256] | [0.28389222 0.80625006 0.85057205 0.87812504] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 7.8 Hz, 1H), 6.93 (t, J = 8.2 Hz, 1H), 6.63 (t, J = 8.0 Hz, 1H), 6.48 (d, J = 9.3 Hz, 1H), 3.42-3.37 (m, 1H), 2.71-2.67 (m, 1H), 2.18-2.14 (m, 1H), 1.42 (s, 9H), 1.22 (d, J = 6.3 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.82, 7.82), ('t', ['8.2Hz'], '1H', 6.93, 6.93), ('t', ['8.0Hz'], '1H', 6.63, 6.63), ('d', ['9.3Hz'], '1H', 6.48, 6.48), ('m', [], '1H', 3.42, 3.37), ('m', [], '1H', 2.71, 2.67), ('m', [], '1H', 2.18, 2.14), ('s', [], '9H', 1.42, 1.42), ('d', ['6.3Hz'], '3H', 1.22, 1.22)] | 20 | 9 | 19 |
10.1021_acs.orglett.2c01117 | O(/C(F)=C1/CC(C)Nc2ccccc21)C(C)(C)C | 16 | 16 | [0.16293426 0.81093751 0.26179944 0.87656256] | [0.28389222 0.80625006 0.85057205 0.87812504] | 13C NMR | 101 MHz | CDCl3 | 151.6 (d, J = 280.7 Hz), 144.4 (d, J = 5.7 Hz), 127.8 (d, J = 2.3 Hz), 127.0 (d, J = 1.7 Hz), 117.6 (d, J = 4.7 Hz), 117.5, 114.6, 94.1 (d, J = 37.9 Hz), 84.0 (d, J = 3.3 Hz), 47.1 (d, J = 1.9 Hz), 31.1 (d, J = 3.4 Hz), 29.1 (d, J = 2.3 Hz), 22.3 | null | [(151.6, 'd', 280.7), (144.4, 'd', 5.7), (127.8, 'd', 2.3), (127.0, 'd', 1.7), (117.6, 'd', 4.7), (117.5, None, None), (114.6, None, None), (94.1, 'd', 37.9), (84.0, 'd', 3.3), (47.1, 'd', 1.9), (31.1, 'd', 3.4), (29.1, 'd', 2.3), (22.3, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.2c01117 | O(/C(F)=C1/CC(C)Nc2ccccc21)C(C)(C)C | 16 | 16 | [0.16293426 0.81093751 0.26179944 0.87656256] | [0.28389222 0.80625006 0.85057205 0.87812504] | 19F NMR | 377 MHz | CDCl3 | -76.63 | null | [(-76.63, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.2c01117 | O(/C(F)=C1\CC(C)Nc2ccccc21)C(C)(C)C | 17 | 17 | [0.16293426 0.3042969 0.26207561 0.36757814] | [0.14470771 0.29511719 0.85057205 0.53281252] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J = 8.0 Hz, 1H), 6.96 (t, J = 7.5 Hz, 1H), 6.67 (t, J = 7.4 Hz, 1H), 6.50 (d, J = 8.0 Hz, 1H), 3.41-3.36(m, 1H), 2.62-2.57 (m, 1H), 2.10-2.03 (m, 1H), 1.42 (s, 9H), 1.22 (d, J = 6.2 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 7.61, 7.61), ('t', ['7.5Hz'], '1H', 6.96, 6.96), ('t', ['7.4Hz'], '1H', 6.67, 6.67), ('d', ['8.0Hz'], '1H', 6.5, 6.5), ('m', [], '1H', 3.41, 3.36), ('m', [], '1H', 2.62, 2.57), ('m', [], '1H', 2.1, 2.03), ('s', [], '9H', 1.42, 1.42), ('d', ['6.2Hz'], '3H', 1.22, 1.22)] | 20 | 9 | 19 |
10.1021_acs.orglett.2c01117 | O(/C(F)=C1\CC(C)Nc2ccccc21)C(C)(C)C | 17 | 17 | [0.16293426 0.3042969 0.26207561 0.36757814] | [0.14470771 0.29511719 0.85057205 0.53281252] | 13C NMR | 101 MHz | CDCl3 | 151.6(d, J = 289.0 Hz), 144.1, 128.5 (d, J = 16.6 Hz), 127.4 (d, J = 2.2 Hz), 117.7, 117.0 (d, J = 7.2 Hz), 114.6, 94.6 (d, J = 23.7 Hz), 83.5 (d, J = 3.6 Hz), 47.3, 32.7 (d, J = 2.0 Hz), 29.1 (d, J = 2.2 Hz), 22.4 | null | [(151.6, 'd', 289.0), (144.1, None, None), (128.5, 'd', 16.6), (127.4, 'd', 2.2), (117.7, None, None), (117.0, 'd', 7.2), (114.6, None, None), (94.6, 'd', 23.7), (83.5, 'd', 3.6), (47.3, None, None), (32.7, 'd', 2.0), (29.1, 'd', 2.2), (22.4, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.2c01117 | O(/C(F)=C1\CC(C)Nc2ccccc21)C(C)(C)C | 17 | 17 | [0.16293426 0.3042969 0.26207561 0.36757814] | [0.14470771 0.29511719 0.85057205 0.53281252] | 19F NMR | 377 MHz | CDCl3 | -76.44 | null | [(-76.44, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.2c01117 | Cc1cc(C(F)(F)Br)c2cc(Br)cc(Br)c2n1 | 18 | 18 | [0.16182962 0.75703129 0.27974982 0.82890628] | [0.31371747 0.74843751 0.84836274 0.84921881] | 1H NMR | 400 MHz | CDCl3 | 8.38 (s, 1H), 8.22 (s, 1H), 7.56 (s, 1H), 2.85 (s, 3H) | null | [('s', [], '1H', 8.38, 8.38), ('s', [], '1H', 8.22, 8.22), ('s', [], '1H', 7.56, 7.56), ('s', [], '3H', 2.85, 2.85)] | 6 | 4 | 6 |
10.1021_acs.orglett.2c01117 | Cc1cc(C(F)(F)Br)c2cc(Br)cc(Br)c2n1 | 18 | 18 | [0.16182962 0.75703129 0.27974982 0.82890628] | [0.31371747 0.74843751 0.84836274 0.84921881] | 13C NMR | 151 MHz | CDCl3 | 160.3, 145.1, 140.6 (t, J = 23.3 Hz), 137.0, 126.7, 126.6 (t, J = 3.6 Hz), 122.7, 120.7, 118.2(t, J = 7.0 Hz), 115.5 (t, J = 305.1 Hz), 26.0 | null | [(160.3, None, None), (145.1, None, None), (140.6, 't', 23.3), (137.0, None, None), (126.7, None, None), (126.6, 't', 3.6), (122.7, None, None), (120.7, None, None), (118.2, 't', 7.0), (115.5, 't', 305.1), (26.0, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.2c01117 | Cc1cc(C(F)(F)Br)c2cc(Br)cc(Br)c2n1 | 18 | 18 | [0.16182962 0.75703129 0.27974982 0.82890628] | [0.31371747 0.74843751 0.84836274 0.84921881] | 19F NMR | 377 MHz | CDCl3 | -46.04 | null | [(-46.04, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.2c01117 | C(F)(F)=C1CC(C)Nc2ccc(-c3ccc(C)cc3)cc21 | 19 | 19 | [0.16376273 0.61875006 0.33304866 0.67812501] | [0.36121697 0.60156254 0.84836274 0.70078131] | 1H NMR | 400 MHz | CDCl3 | 7.67 (s, 1H), 7.41 (s, 2H), 7.26-7.16 (m, 3H), 6.57 (d, J = 8.3 Hz, 1H), 3.93 (br, 1H), 3.47-3.42 (m, 1H), 2.65-2.60 (m, 1H), 2.36 (s, 3H), 2.26-2.10 (m, 1H), 1.25 (d, J = 6.1 Hz, 3H) | null | [('s', [], '1H', 7.67, 7.67), ('s', [], '2H', 7.41, 7.41), ('m', [], '3H', 7.26, 7.16), ('d', ['8.3Hz'], '1H', 6.57, 6.57), ('br', [], '1H', 3.93, 3.93), ('m', [], '1H', 3.47, 3.42), ('m', [], '1H', 2.65, 2.6), ('s', [], '3H', 2.36, 2.36), ('m', [], '1H', 2.26, 2.1), ('d', ['6.1Hz'], '3H', 1.25, 1.25)] | 17 | 10 | 17 |
10.1021_acs.orglett.2c01117 | C(F)(F)=C1CC(C)Nc2ccc(-c3ccc(C)cc3)cc21 | 19 | 19 | [0.16376273 0.61875006 0.33304866 0.67812501] | [0.36121697 0.60156254 0.84836274 0.70078131] | 13C NMR | 101 MHz | CDCl3 | 152.0 (dd, J = 285.0, 296.7 Hz), 143.4, 138.5, 135.9, 130.8, 129.4, 126.8, 126.3, 125.8 (d, J = 13.6 Hz), 115.0, 113.9, 85.9 (dd, J = 10.2, 25.0 Hz), 46.6, 29.8, 21.8, 21.0 | null | [(152.0, 'dd', [285.0, 296.7]), (143.4, None, None), (138.5, None, None), (135.9, None, None), (130.8, None, None), (129.4, None, None), (126.8, None, None), (126.3, None, None), (125.8, 'd', 13.6), (115.0, None, None), (113.9, None, None), (85.9, 'dd', [10.2, 25.0]), (46.6, None, None), (29.8, None, None), (21.8, None... | 18 | 16 | 16 |
10.1021_acs.orglett.2c01117 | C(F)(F)=C1CC(C)Nc2ccc(-c3ccc(C)cc3)cc21 | 19 | 19 | [0.16376273 0.61875006 0.33304866 0.67812501] | [0.36121697 0.60156254 0.84836274 0.70078131] | 19F NMR | 377 MHz | CDCl3 | -88.78 (d, J = 45.1 Hz),-90.87 (d, J = 45.1 Hz) | null | [(-88.78, 'd', 45.1), (-90.87, 'd', 45.1)] | 2 | 1 | 2 |
10.1021_acs.orglett.2c01117 | Cc1cccc(C)c1NC(C)CC(Br)=C(F)F | 20 | 20 | [0.15409714 0.72460945 0.2833399 0.76445315] | [0.30929893 0.71171878 0.84946742 0.78359376] | 1H NMR | 400 MHz | CDCl3 | 6.99 (d, J = 7.5 Hz, 2H), 6.82 (t, J = 7.5 Hz, 1H), 3.55 (dt, J = 6.0, 8.2 Hz, 1H), 2.59-2.53 (m, 1H), 2.41-2.35 (m, 1H), 2.27 (s, 6H), 1.12 (d, J = 6.3 Hz, 3H) | null | [('d', ['7.5Hz'], '2H', 6.99, 6.99), ('t', ['7.5Hz'], '1H', 6.82, 6.82), ('dt', ['6.0Hz', '8.2Hz'], '1H', 3.55, 3.55), ('m', [], '1H', 2.59, 2.53), ('m', [], '1H', 2.41, 2.35), ('s', [], '6H', 2.27, 2.27), ('d', ['6.3Hz'], '3H', 1.12, 1.12)] | 16 | 7 | 15 |
10.1021_acs.orglett.2c01117 | Cc1cccc(C)c1NC(C)CC(Br)=C(F)F | 20 | 20 | [0.15409714 0.72460945 0.2833399 0.76445315] | [0.30929893 0.71171878 0.84946742 0.78359376] | 13C NMR | 151 MHz | CDCl3 | 156.8-151.8 (m), 144.4, 129.5, 129.2, 122.0, 78.5 (dd, J = 21.9, 39.7 Hz), 51.0, 39.3, 20.9, 19.2 | null | [([156.8, 151.8], 'm', None), (144.4, None, None), (129.5, None, None), (129.2, None, None), (122.0, None, None), (78.5, 'dd', [21.9, 39.7]), (51.0, None, None), (39.3, None, None), (20.9, None, None), (19.2, None, None)] | 13 | 10 | 10 |
10.1021_acs.orglett.2c01117 | Cc1cccc(C)c1NC(C)CC(Br)=C(F)F | 20 | 20 | [0.15409714 0.72460945 0.2833399 0.76445315] | [0.30929893 0.71171878 0.84946742 0.78359376] | 19F NMR | 377 MHz | CDCl3 | -83.1 (d, J = 42.3 Hz),-89.5 (d, J = 42.3 Hz) | null | [(-83.1, 'd', 42.3), (-89.5, 'd', 42.3)] | 2 | 1 | 2 |
10.1002_anie.201705916 | O(c1ccccc1C1CCCCC1)C | 2 | 2 | [0.16749345 0.34296876 0.25510964 0.41406254] | [0.16362396 0.42265628 0.83580886 0.51015626] | 1H NMR | 400 MHz | CDCl3 | 1.24-1.44 (5H, m), 1.73-1.84 (5H, m), 2.93-2.98 (1H, m), 3.82 (3H, s), 6.85 (1H, d, J = 8.1 Hz), 6.92 (1H, dd, J = 7.4, 7.6 Hz), 7.15 (1H, dd, J = 7.6, 8.1 Hz), 7.19 (1H, d, J = 7.6 Hz) | null | [('m', [], '5H', 1.44, 1.24), ('m', [], '5H', 1.84, 1.73), ('m', [], '1H', 2.98, 2.93), ('s', [], '3H', 3.82, 3.82), ('d', ['8.1Hz'], '1H', 6.85, 6.85), ('dd', ['7.4Hz', '7.6Hz'], '1H', 6.92, 6.92), ('dd', ['7.6Hz', '8.1Hz'], '1H', 7.15, 7.15), ('d', ['7.6Hz'], '1H', 7.19, 7.19)] | 18 | 9 | 18 |
10.1002_anie.201705916 | O(c1ccccc1C1CCCCC1)C | 2 | 2 | [0.16749345 0.34296876 0.25510964 0.41406254] | [0.16362396 0.42265628 0.83580886 0.51015626] | 13C NMR | 100 MHz | CDCl3 | 26.4, 27.1, 33.2, 36.7, 55.4, 110.3, 120.5, 126.4, 126.5, 136.3, 156.7 | null | [(26.4, None, None), (27.1, None, None), (33.2, None, None), (36.7, None, None), (55.4, None, None), (110.3, None, None), (120.5, None, None), (126.4, None, None), (126.5, None, None), (136.3, None, None), (156.7, None, None)] | 13 | 11 | 11 |
10.1002_anie.201705916 | C1=Nc2ccccc2C12CCCCC2 | 2 | 2 | [0.16666426 0.56640629 0.27694461 0.62656256] | [0.16417674 0.63515626 0.83525606 0.72265632] | 1H NMR | 400 MHz | CDCl3 | 1.57-1.91 (10H, m), 7.25 (1H, dd, J = 7.7, 7.8 Hz), 7.34 (1H, dd, J = 7.3, 7.7 Hz), 7.40 (1H, d, J = 7.3 Hz), 7.64 (1H, d, J = 7.8 Hz), 8.35 (1H, s) | null | [('m', [], '10H', 1.91, 1.57), ('dd', ['7.7Hz', '7.8Hz'], '1H', 7.25, 7.25), ('dd', ['7.3Hz', '7.7Hz'], '1H', 7.34, 7.34), ('d', ['7.3Hz'], '1H', 7.4, 7.4), ('d', ['7.8Hz'], '1H', 7.64, 7.64), ('s', [], '1H', 8.35, 8.35)] | 15 | 8 | 15 |
10.1002_anie.201705916 | C1=Nc2ccccc2C12CCCCC2 | 2 | 2 | [0.16666426 0.56640629 0.27694461 0.62656256] | [0.16417674 0.63515626 0.83525606 0.72265632] | 13C NMR | 100 MHz | CDCl3 | 24.0, 25.6, 31.7, 57.8, 121.2, 122.2, 125.9, 127.7, 144.6, 154.5, 178.4 | null | [(24.0, None, None), (25.6, None, None), (31.7, None, None), (57.8, None, None), (121.2, None, None), (122.2, None, None), (125.9, None, None), (127.7, None, None), (144.6, None, None), (154.5, None, None), (178.4, None, None)] | 13 | 11 | 11 |
10.1002_anie.201705916 | c1ccc2c(c1)NCC21CCCCC1 | 3 | 3 | [0.16721706 0.12734376 0.27473347 0.20351564] | [0.16362396 0.21171876 0.83580886 0.29921876] | 1H NMR | 300 MHz | CDCl3 | 1.26-1.75 (10H, m), 3.22 (1H, brs), 3.41 (2H, s), 6.63 (1H, d, J = 7.8 Hz), 6.73 (1H, dd, J = 7.3, 7.4 Hz), 7.00 (1H, dd, J = 7.4, 7.8 Hz), 7.05 (1H, d, J = 7.3 Hz) | null | [('m', [], '10H', 1.75, 1.26), ('brs', [], '1H', 3.22, 3.22), ('s', [], '2H', 3.41, 3.41), ('d', ['7.8Hz'], '1H', 6.63, 6.63), ('dd', ['7.3Hz', '7.4Hz'], '1H', 6.73, 6.73), ('dd', ['7.4Hz', '7.8Hz'], '1H', 7.0, 7.0), ('d', ['7.3Hz'], '1H', 7.05, 7.05)] | 17 | 9 | 17 |
10.1002_anie.201705916 | c1ccc2c(c1)NCC21CCCCC1 | 3 | 3 | [0.16721706 0.12734376 0.27473347 0.20351564] | [0.16362396 0.21171876 0.83580886 0.29921876] | 13C NMR | 75 MHz | CDCl3 | 23.2, 25.8, 36.4, 46.1, 56.7, 109.6, 118.6, 122.5, 127.4, 138.4, 150.4 | null | [(23.2, None, None), (25.8, None, None), (36.4, None, None), (46.1, None, None), (56.7, None, None), (109.6, None, None), (118.6, None, None), (122.5, None, None), (127.4, None, None), (138.4, None, None), (150.4, None, None)] | 13 | 11 | 11 |
10.1002_anie.201705916 | COc1ccccc1C1(C#N)CCCCC1 | 3 | 3 | [0.62077601 0.6433594 0.7191715 0.7136719 ] | [0.16472953 0.74218757 0.83580886 0.80625006] | 1H NMR | 400 MHz | CDCl3 | 1.24-1.27 (1H, m), 1.74-1.90 (7H, m), 2.37 (2H, d, J = 12.3 Hz), 3.92 (3H, s), 6.95-6.98 (2H, m), 7.25-7.33 (2H, m) | null | [('m', [], '1H', 1.27, 1.24), ('m', [], '7H', 1.9, 1.74), ('d', ['12.3Hz'], '2H', 2.37, 2.37), ('s', [], '3H', 3.92, 3.92), ('m', [], '2H', 6.98, 6.95), ('m', [], '2H', 7.33, 7.25)] | 17 | 8 | 17 |
10.1002_anie.201705916 | COc1ccccc1C1(C#N)CCCCC1 | 3 | 3 | [0.62077601 0.6433594 0.7191715 0.7136719 ] | [0.16472953 0.74218757 0.83580886 0.80625006] | 13C NMR | 100 MHz | CDCl3 | 23.3, 25.3, 34.5, 40.8, 55.5, 112.1, 120.8, 122.5, 125.9, 129.1 (overlapped), 157.5 | null | [(23.3, None, None), (25.3, None, None), (34.5, None, None), (40.8, None, None), (55.5, None, None), (112.1, None, None), (120.8, None, None), (122.5, None, None), (125.9, None, None), (129.1, None, None), (157.5, None, None)] | 14 | 12 | 11 |
10.1002_anie.201705916 | c1ccc(CNCC2(c3ccccc3OC)CCCCC2)cc1 | 4 | 4 | [0.6887684 0.45703129 0.82806991 0.52890627] | [0.16417674 0.56328128 0.83525606 0.74296878] | 1H NMR | 400 MHz | CDCl3 | 1.41-1.51 (6H, m), 1.73-1.77 (2H, m), 2.21-2.26 (2H, m), 2.89 (2H, s), 3.63 (3H, s), 3.64 (2H, s), 6.82 (1H, d, J = 8.1 Hz), 6.91-6.95 (1H, m), 7.10 (2H, d, J = 7.2 Hz), 7.15-7.25 (4H, m), 7.31 (1H, d, J = 8.0 Hz) | null | [('m', [], '6H', 1.51, 1.41), ('m', [], '2H', 1.77, 1.73), ('m', [], '2H', 2.26, 2.21), ('s', [], '2H', 2.89, 2.89), ('s', [], '3H', 3.63, 3.63), ('s', [], '2H', 3.64, 3.64), ('d', ['8.1Hz'], '1H', 6.82, 6.82), ('m', [], '1H', 6.95, 6.91), ('d', ['7.2Hz'], '2H', 7.1, 7.1), ('m', [], '4H', 7.25, 7.15), ('d', ['8.0Hz'], ... | 27 | 14 | 26 |
10.1002_anie.201705916 | c1ccc(CNCC2(c3ccccc3OC)CCCCC2)cc1 | 4 | 4 | [0.6887684 0.45703129 0.82806991 0.52890627] | [0.16417674 0.56328128 0.83525606 0.74296878] | 13C NMR | 100 MHz | CDCl3 | 22.5, 26.8, 34.3, 43.1, 54.0, 54.8, 55.3, 111.7, 120.3, 126.4, 127.2, 127.8, 128.1, 130.1, 132.9, 141.0, 158.7 | null | [(22.5, None, None), (26.8, None, None), (34.3, None, None), (43.1, None, None), (54.0, None, None), (54.8, None, None), (55.3, None, None), (111.7, None, None), (120.3, None, None), (126.4, None, None), (127.2, None, None), (127.8, None, None), (128.1, None, None), (130.1, None, None), (132.9, None, None), (141.0, Non... | 21 | 17 | 17 |
10.1002_anie.201705916 | c1ccc(CN2CC3(CCCCC3)c3ccccc32)cc1 | 5 | 5 | [0.5881618 0.48046879 0.6965074 0.55703126] | [0.16417674 0.59062503 0.83525606 0.79843756] | 1H NMR | 400 MHz | CDCl3 | 1.30-1.38 (3H, m), 1.56-1.76 (7H, m), 3.21 (2H, s), 4.29 (2H, s), 6.46 (1H, d, J = 8.0 Hz), 6.68 (1H, dd, J = 7.3, 7.4 Hz), 7.03-7.07 (2H, m), 7.26-7.34 (5H, m) | null | [('m', [], '3H', 1.38, 1.3), ('m', [], '7H', 1.76, 1.56), ('s', [], '2H', 3.21, 3.21), ('s', [], '2H', 4.29, 4.29), ('d', ['8.0Hz'], '1H', 6.46, 6.46), ('dd', ['7.3Hz', '7.4Hz'], '1H', 6.68, 6.68), ('m', [], '2H', 7.07, 7.03), ('m', [], '5H', 7.34, 7.26)] | 23 | 12 | 23 |
10.1002_anie.201705916 | c1ccc(CN2CC3(CCCCC3)c3ccccc32)cc1 | 5 | 5 | [0.5881618 0.48046879 0.6965074 0.55703126] | [0.16417674 0.59062503 0.83525606 0.79843756] | 13C NMR | 100 MHz | CDCl3 | 23.1, 25.7, 36.5, 44.6, 52.8, 63.1, 106.7, 117.4, 122.3, 127.0, 127.6 (overlapped), 128.5, 138.7, 138.8, 151.2 | null | [(23.1, None, None), (25.7, None, None), (36.5, None, None), (44.6, None, None), (52.8, None, None), (63.1, None, None), (106.7, None, None), (117.4, None, None), (122.3, None, None), (127.0, None, None), (127.6, None, None), (128.5, None, None), (138.7, None, None), (138.8, None, None), (151.2, None, None)] | 20 | 16 | 15 |
10.1002_anie.201705916 | COc1ccc(CNC(Cc2c(OC)cccc2)C)cc1 | 8 | 8 | [0.38086794 0.24726563 0.53564735 0.30195315] | [0.16362396 0.33535158 0.83580886 0.49140629] | 13C NMR | 100 MHz | CDCl3 | 20.4, 38.0, 50.6, 52.2, 55.1, 55.2, 110.3, 113.6, 120.3, 127.4, 128.0, 129.0, 131.0, 133.0, 157.7, 158.4 | null | [(20.4, None, None), (38.0, None, None), (50.6, None, None), (52.2, None, None), (55.1, None, None), (55.2, None, None), (110.3, None, None), (113.6, None, None), (120.3, None, None), (127.4, None, None), (128.0, None, None), (129.0, None, None), (131.0, None, None), (133.0, None, None), (157.7, None, None), (158.4, No... | 18 | 16 | 16 |
10.1002_anie.201705916 | COc1ccc(CN2C(C)Cc3ccccc32)cc1 | 9 | 9 | [0.16666426 0.38769535 0.28191967 0.44687502] | [0.16417674 0.45859377 0.83470331 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 1.31 (3H, d, J = 6.0 Hz), 2.67 (1H, dd, J = 9.5, 15.3 Hz), 3.17 (1H, dd, J = 8.6, 15.3 Hz), 3.67-3.77 (1H, m), 3.81 (3H, s), 4.14 (1H, d, J = 15.7 Hz), 4.34 (1H, d, J = 15.7 Hz), 6.36 (1H, d, J = 7.8 Hz), 6.64 (1H, dd, J = 7.1, 7.3 Hz), 6.87 (2H, d, J = 7.9 Hz), 7.01 (1H, dd, J = 7.3, 7.8 Hz), 7.06 (1H, d, J = 7.1 Hz),... | null | [('d', ['6.0Hz'], '3H', 1.31, 1.31), ('dd', ['9.5Hz', '15.3Hz'], '1H', 2.67, 2.67), ('dd', ['8.6Hz', '15.3Hz'], '1H', 3.17, 3.17), ('m', [], '1H', 3.77, 3.67), ('s', [], '3H', 3.81, 3.81), ('d', ['15.7Hz'], '1H', 4.14, 4.14), ('d', ['15.7Hz'], '1H', 4.34, 4.34), ('d', ['7.8Hz'], '1H', 6.36, 6.36), ('dd', ['7.1Hz', '7.3... | 19 | 11 | 19 |
10.1002_anie.201705916 | COc1ccc(CN2C(C)Cc3ccccc32)cc1 | 9 | 9 | [0.16666426 0.38769535 0.28191967 0.44687502] | [0.16417674 0.45859377 0.83470331 0.49609379] | 13C NMR | 100 MHz | CDCl3 | 19.6, 37.3, 50.3, 55.2, 60.2, 106.8, 113.8, 117.2, 124.1, 127.3, 128.5, 128.8, 131.1, 152.6, 158.6 | null | [(19.6, None, None), (37.3, None, None), (50.3, None, None), (55.2, None, None), (60.2, None, None), (106.8, None, None), (113.8, None, None), (117.2, None, None), (124.1, None, None), (127.3, None, None), (128.5, None, None), (128.8, None, None), (131.1, None, None), (152.6, None, None), (158.6, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | N(CCc1ccccc1OC)Cc1ccccc1 | 10 | 10 | [0.16694067 0.31679689 0.30651853 0.35664063] | [0.16362396 0.38007813 0.83580886 0.44179689] | 1H NMR | 400 MHz | CDCl3 | 1.43 (1H, brs), 2.83-2.89 (4H, m), 3.77 (3H, s), 3.80 (2H, s), 6.82 (1H, d, J = 8.4 Hz), 6.86 (1H, ddd, J = 1.0, 7.4, 7.4 Hz), 7.13-7.15 (2H, m), 7.16-7.23 (1H, m), 7.26-7.31 (4H, m) | null | [('brs', [], '1H', 1.43, 1.43), ('m', [], '4H', 2.89, 2.83), ('s', [], '3H', 3.77, 3.77), ('s', [], '2H', 3.8, 3.8), ('d', ['8.4Hz'], '1H', 6.82, 6.82), ('ddd', ['1.0Hz', '7.4Hz', '7.4Hz'], '1H', 6.86, 6.86), ('m', [], '2H', 7.15, 7.13), ('m', [], '1H', 7.23, 7.16), ('m', [], '4H', 7.31, 7.26)] | 19 | 12 | 19 |
10.1002_anie.201705916 | N(CCc1ccccc1OC)Cc1ccccc1 | 10 | 10 | [0.16694067 0.31679689 0.30651853 0.35664063] | [0.16362396 0.38007813 0.83580886 0.44179689] | 13C NMR | 100 MHz | CDCl3 | 30.8, 49.1, 53.7, 55.1, 110.3, 120.3, 126.7, 127.3, 128.0, 128.2, 128.4, 130.2, 140.5, 157.5 | null | [(30.8, None, None), (49.1, None, None), (53.7, None, None), (55.1, None, None), (110.3, None, None), (120.3, None, None), (126.7, None, None), (127.3, None, None), (128.0, None, None), (128.2, None, None), (128.4, None, None), (130.2, None, None), (140.5, None, None), (157.5, None, None)] | 16 | 14 | 14 |
10.1002_anie.201705916 | N(CCc1ccccc1OC)Cc1ccc(OC)cc1 | 11 | 11 | [0.16694067 0.42773441 0.32227286 0.46757815] | [0.16417674 0.47851566 0.83580886 0.56289064] | 1H NMR | 400 MHz | CDCl3 | 1.54 (1H, brs), 2.85 (4H, m), 3.73 (2H, s), 3.77 (3H, s), 3.78 (3H, s), 6.82-6.84 (3H, m), 6.87 (1H, d, J = 7.4 Hz), 7.13 (1H, d, J = 7.4 Hz), 7.15-7.21 (3H, m) | null | [('brs', [], '1H', 1.54, 1.54), ('m', [], '4H', 2.85, 2.85), ('s', [], '2H', 3.73, 3.73), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 3.78, 3.78), ('m', [], '3H', 6.84, 6.82), ('d', ['7.4Hz'], '1H', 6.87, 6.87), ('d', ['7.4Hz'], '1H', 7.13, 7.13), ('m', [], '3H', 7.21, 7.15)] | 21 | 12 | 21 |
10.1002_anie.201705916 | N(CCc1ccccc1OC)Cc1ccc(OC)cc1 | 11 | 11 | [0.16694067 0.42773441 0.32227286 0.46757815] | [0.16417674 0.47851566 0.83580886 0.56289064] | 13C NMR | 100 MHz | CDCl3 | 30.7, 49.0, 53.1, 55.12, 55.14, 110.2, 113.6, 120.3, 127.3, 128.4, 129.2, 130.2, 132.6, 157.5, 158.4 | null | [(30.7, None, None), (49.0, None, None), (53.1, None, None), (55.12, None, None), (55.14, None, None), (110.2, None, None), (113.6, None, None), (120.3, None, None), (127.3, None, None), (128.4, None, None), (129.2, None, None), (130.2, None, None), (132.6, None, None), (157.5, None, None), (158.4, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | C(N1CCc2ccccc21)c1ccc(OC)cc1 | 11 | 11 | [0.16666426 0.73750004 0.25179295 0.79843756] | [0.16417674 0.80937503 0.83636167 0.84687504] | 1H NMR | 400 MHz | CDCl3 | 2.94 (2H, t, J = 8.0 Hz), 3.26 (2H, t, J = 8.0 Hz), 3.79 (3H, s), 4.17 (2H, s), 6.51 (1H, d, J = 7.6 Hz), 6.63-6.67 (1H, m), 6.86 (2H, d, J = 8.4 Hz), 7.03-7.09 (2H, m), 7.26 (2H, d, J = 8.4 Hz) | null | [('t', ['8.0Hz'], '2H', 2.94, 2.94), ('t', ['8.0Hz'], '2H', 3.26, 3.26), ('s', [], '3H', 3.79, 3.79), ('s', [], '2H', 4.17, 4.17), ('d', ['7.6Hz'], '1H', 6.51, 6.51), ('m', [], '1H', 6.67, 6.63), ('d', ['8.4Hz'], '2H', 6.86, 6.86), ('m', [], '2H', 7.09, 7.03), ('d', ['8.4Hz'], '2H', 7.26, 7.26)] | 17 | 10 | 17 |
10.1002_anie.201705916 | C(N1CCc2ccccc21)c1ccc(OC)cc1 | 11 | 11 | [0.16666426 0.73750004 0.25179295 0.79843756] | [0.16417674 0.80937503 0.83636167 0.84687504] | 13C NMR | 100 MHz | CDCl3 | 28.5, 53.0, 53.4, 55.2, 107.0, 113.8, 117.6, 124.4, 127.2, 129.1, 130.0, 130.4, 152.5, 158.7 | null | [(28.5, None, None), (53.0, None, None), (53.4, None, None), (55.2, None, None), (107.0, None, None), (113.8, None, None), (117.6, None, None), (124.4, None, None), (127.2, None, None), (129.1, None, None), (130.0, None, None), (130.4, None, None), (152.5, None, None), (158.7, None, None)] | 16 | 14 | 14 |
10.1002_anie.201705916 | C(/C=C/c1ccccc1OC)(OCC)=O | 12 | 12 | [0.65891811 0.71484382 0.80043073 0.75703129] | [0.16362396 0.79609379 0.83691442 0.85703131] | 1H NMR | 400 MHz | CDCl3 | 1.33 (3H, t, J = 7.2 Hz), 3.88 (3H, s), 4.26 (2H, q, J = 7.2 Hz), 6.52 (1H, d, J = 16.2 Hz), 6.91 (1H, d, J = 8.3 Hz), 6.95 (1H, dd, J = 7.5, 7.6 Hz), 7.34 (1H, dd, J = 7.5, 8.3 Hz), 7.50 (1H, d, J = 7.6 Hz), 7.99 (1H, d, J = 16.2 Hz) | null | [('t', ['7.2Hz'], '3H', 1.33, 1.33), ('s', [], '3H', 3.88, 3.88), ('q', ['7.2Hz'], '2H', 4.26, 4.26), ('d', ['16.2Hz'], '1H', 6.52, 6.52), ('d', ['8.3Hz'], '1H', 6.91, 6.91), ('dd', ['7.5Hz', '7.6Hz'], '1H', 6.95, 6.95), ('dd', ['7.5Hz', '8.3Hz'], '1H', 7.34, 7.34), ('d', ['7.6Hz'], '1H', 7.5, 7.5), ('d', ['16.2Hz'], '... | 14 | 9 | 14 |
10.1002_anie.201705916 | C(/C=C/c1ccccc1OC)(OCC)=O | 12 | 12 | [0.65891811 0.71484382 0.80043073 0.75703129] | [0.16362396 0.79609379 0.83691442 0.85703131] | 13C NMR | 100 MHz | CDCl3 | 14.3, 55.4, 60.3, 111.1, 118.8, 120.6, 123.4, 128.9, 131.3, 140.0, 158.3, 167.5 | null | [(14.3, None, None), (55.4, None, None), (60.3, None, None), (111.1, None, None), (118.8, None, None), (120.6, None, None), (123.4, None, None), (128.9, None, None), (131.3, None, None), (140.0, None, None), (158.3, None, None), (167.5, None, None)] | 12 | 12 | 12 |
10.1002_anie.201705916 | N(CCCc1ccccc1OC)Cc1ccccc1 | 15 | 15 | [0.66831542 0.1897461 0.82862267 0.22890626] | [0.16362396 0.29726564 0.83580886 0.47734378] | 13C NMR | 100 MHz | CDCl3 | 27.7, 29.9, 49.0, 53.8, 55.0, 110.1, 120.3, 126.7, 126.9, 128.0, 128.2, 129.7, 130.4, 140.4, 157.3 | null | [(27.7, None, None), (29.9, None, None), (49.0, None, None), (53.8, None, None), (55.0, None, None), (110.1, None, None), (120.3, None, None), (126.7, None, None), (126.9, None, None), (128.0, None, None), (128.2, None, None), (129.7, None, None), (130.4, None, None), (140.4, None, None), (157.3, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | c1ccc(CN2CCCc3ccccc32)cc1 | 16 | 16 | [0.16707885 0.12714844 0.25054919 0.18261721] | [0.16472953 0.19472658 0.83580886 0.23222657] | 13C NMR | 100 MHz | CDCl3 | 22.3, 28.2, 49.8, 55.1, 110.9, 115.8, 122.2, 126.5, 126.7, 127.1, 128.5, 128.9, 138.9, 145.5 | null | [(22.3, None, None), (28.2, None, None), (49.8, None, None), (55.1, None, None), (110.9, None, None), (115.8, None, None), (122.2, None, None), (126.5, None, None), (126.7, None, None), (127.1, None, None), (128.5, None, None), (128.9, None, None), (138.9, None, None), (145.5, None, None)] | 16 | 14 | 14 |
10.1002_anie.201705916 | O(c1ccccc1CCCN)C | 16 | 16 | [0.16666426 0.56796877 0.31066441 0.60703127] | [0.16362396 0.61796878 0.83470331 0.68046878] | 1H NMR | 400 MHz | CDCl3 | 1.55 (2H, brs), 1.74 (2H, tt, J = 6.9, 7.6 Hz), 2.66 (2H, t, J = 7.6 Hz), 2.71 (2H, t, J = 6.9 Hz), 3.82 (3H, s), 6.84 (1H, d, J = 8.0 Hz), 6.89 (1H, dd, J = 7.4, 7.5 Hz), 7.13 (1H, d, J = 7.4 Hz), 7.17 (1H, dd, J = 7.5, 8.0 Hz) | null | [('brs', [], '2H', 1.55, 1.55), ('tt', ['6.9Hz', '7.6Hz'], '2H', 1.74, 1.74), ('t', ['7.6Hz'], '2H', 2.66, 2.66), ('t', ['6.9Hz'], '2H', 2.71, 2.71), ('s', [], '3H', 3.82, 3.82), ('d', ['8.0Hz'], '1H', 6.84, 6.84), ('dd', ['7.4Hz', '7.5Hz'], '1H', 6.89, 6.89), ('d', ['7.4Hz'], '1H', 7.13, 7.13), ('dd', ['7.5Hz', '8.0Hz... | 15 | 9 | 15 |
10.1002_anie.201705916 | O(c1ccccc1CCCN)C | 16 | 16 | [0.16666426 0.56796877 0.31066441 0.60703127] | [0.16362396 0.61796878 0.83470331 0.68046878] | 13C NMR | 100 MHz | CDCl3 | 27.3, 33.9, 41.8, 55.2, 110.2, 120.4, 127.0, 129.8, 130.4, 157.4 | null | [(27.3, None, None), (33.9, None, None), (41.8, None, None), (55.2, None, None), (110.2, None, None), (120.4, None, None), (127.0, None, None), (129.8, None, None), (130.4, None, None), (157.4, None, None)] | 10 | 10 | 10 |
10.1002_anie.201705916 | c1ccc2c(c1)CCCN2 | 17 | 17 | [0.16721706 0.1272461 0.25013461 0.18310549] | [0.16417674 0.19453126 0.83636167 0.23242189] | 1H NMR | 400 MHz | CDCl3 | 1.94 (2H, tt, J = 5.4, 6.4 Hz), 2.76 (2H, t, J = 6.4 Hz), 3.29 (2H, t, J = 5.4 Hz), 3.79 (1H, brs), 6.46 (1H, d, J = 7.8 Hz), 6.59 (1H, dd, J = 7.2, 7.4 Hz), 6.93-6.97 (2H, m) | null | [('tt', ['5.4Hz', '6.4Hz'], '2H', 1.94, 1.94), ('t', ['6.4Hz'], '2H', 2.76, 2.76), ('t', ['5.4Hz'], '2H', 3.29, 3.29), ('brs', [], '1H', 3.79, 3.79), ('d', ['7.8Hz'], '1H', 6.46, 6.46), ('dd', ['7.2Hz', '7.4Hz'], '1H', 6.59, 6.59), ('m', [], '2H', 6.97, 6.93)] | 11 | 8 | 11 |
10.1002_anie.201705916 | c1ccc2c(c1)CCCN2 | 17 | 17 | [0.16721706 0.1272461 0.25013461 0.18310549] | [0.16417674 0.19453126 0.83636167 0.23242189] | 13C NMR | 100 MHz | CDCl3 | 22.2, 26.9, 42.0, 114.2, 116.9, 121.4, 126.7, 129.5, 144.7 | null | [(22.2, None, None), (26.9, None, None), (42.0, None, None), (114.2, None, None), (116.9, None, None), (121.4, None, None), (126.7, None, None), (129.5, None, None), (144.7, None, None)] | 9 | 9 | 9 |
10.1002_anie.201705916 | CCOC(=O)/C=C/c1cc(OC)ccc1OC | 18 | 18 | [0.16749345 0.1279297 0.3587566 0.17089846] | [0.16472953 0.18320313 0.83470331 0.22070314] | 1H NMR | 300 MHz | CDCl3 | 1.33 (3H, t, J = 7.1 Hz), 3.78 (3H, s), 3.83 (3H, s), 4.26 (2H, q, J = 7.1 Hz), 6.49 (1H, d, J = 16.1 Hz), 6.83 (1H, d, J = 9.0 Hz), 6.89 (1H, dd, J = 2.9, 9.0 Hz), 7.04 (1H, d, J = 2.9 Hz), 7.96 (1H, d, J = 16.1 Hz) | null | [('t', ['7.1Hz'], '3H', 1.33, 1.33), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 3.83, 3.83), ('q', ['7.1Hz'], '2H', 4.26, 4.26), ('d', ['16.1Hz'], '1H', 6.49, 6.49), ('d', ['9.0Hz'], '1H', 6.83, 6.83), ('dd', ['2.9Hz', '9.0Hz'], '1H', 6.89, 6.89), ('d', ['2.9Hz'], '1H', 7.04, 7.04), ('d', ['16.1Hz'], '1H', 7.96, 7.96... | 16 | 9 | 16 |
10.1002_anie.201705916 | CCOC(=O)/C=C/c1cc(OC)ccc1OC | 18 | 18 | [0.16749345 0.1279297 0.3587566 0.17089846] | [0.16472953 0.18320313 0.83470331 0.22070314] | 13C NMR | 75 MHz | CDCl3 | 14.3, 55.7, 56.0, 60.3, 112.4, 113.2, 117.0, 118.9, 124.0, 139.7, 152.7, 153.4, 167.3 | null | [(14.3, None, None), (55.7, None, None), (56.0, None, None), (60.3, None, None), (112.4, None, None), (113.2, None, None), (117.0, None, None), (118.9, None, None), (124.0, None, None), (139.7, None, None), (152.7, None, None), (153.4, None, None), (167.3, None, None)] | 13 | 13 | 13 |
10.1002_anie.201705916 | COc1ccc(OC)c(CCCN=[N+]=[N-])c1 | 18 | 18 | [0.1688754 0.38789063 0.35461072 0.42695313] | [0.16417674 0.43750004 0.83470331 0.47656254] | 1H NMR | 400 MHz | CDCl3 | 1.88 (2H, tt, J = 6.8, 7.6 Hz), 2.67 (2H, t, J = 7.6 Hz), 3.28 (2H, t, J = 6.8 Hz), 3.76 (3H, s), 3.78 (3H, s), 6.69-6.78 (3H, m) | null | [('tt', ['6.8Hz', '7.6Hz'], '2H', 1.88, 1.88), ('t', ['7.6Hz'], '2H', 2.67, 2.67), ('t', ['6.8Hz'], '2H', 3.28, 3.28), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 3.78, 3.78), ('m', [], '3H', 6.78, 6.69)] | 15 | 8 | 15 |
10.1002_anie.201705916 | COc1ccc(OC)c(CCCN=[N+]=[N-])c1 | 18 | 18 | [0.1688754 0.38789063 0.35461072 0.42695313] | [0.16417674 0.43750004 0.83470331 0.47656254] | 13C NMR | 100 MHz | CDCl3 | 27.6, 28.9, 50.9, 55.6, 55.8, 111.1, 111.2, 116.4, 130.5, 151.7, 153.4 | null | [(27.6, None, None), (28.9, None, None), (50.9, None, None), (55.6, None, None), (55.8, None, None), (111.1, None, None), (111.2, None, None), (116.4, None, None), (130.5, None, None), (151.7, None, None), (153.4, None, None)] | 11 | 11 | 11 |
10.1002_anie.201705916 | N(CCCc1cc(OC)ccc1OC)Cc1ccccc1 | 18 | 18 | [0.16804622 0.65234375 0.37589288 0.69453129] | [0.16417674 0.70546876 0.83525606 0.74375006] | 1H NMR | 400 MHz | CDCl3 | 1.57 (1H, brs), 1.77-1.84 (2H, m), 2.61-2.69 (4H, m), 3.74 (3H, s), 3.75 (3H, s), 3.78 (2H, s), 6.67-6.72 (2H, m), 6.75 (1H, d, J = 8.7 Hz), 7.21-7.32 (5H, m) | null | [('brs', [], '1H', 1.57, 1.57), ('m', [], '2H', 1.84, 1.77), ('m', [], '4H', 2.69, 2.61), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 3.75, 3.75), ('s', [], '2H', 3.78, 3.78), ('m', [], '2H', 6.72, 6.67), ('d', ['8.7Hz'], '1H', 6.75, 6.75), ('m', [], '5H', 7.32, 7.21)] | 23 | 13 | 23 |
10.1002_anie.201705916 | N(CCCc1cc(OC)ccc1OC)Cc1ccccc1 | 18 | 18 | [0.16804622 0.65234375 0.37589288 0.69453129] | [0.16417674 0.70546876 0.83525606 0.74375006] | 13C NMR | 100 MHz | CDCl3 | 27.9, 30.1, 49.0, 53.9, 55.6, 55.8, 110.8, 111.1, 116.2, 126.8, 128.1, 128.3, 131.7, 140.5, 151.7, 153.4 | null | [(27.9, None, None), (30.1, None, None), (49.0, None, None), (53.9, None, None), (55.6, None, None), (55.8, None, None), (110.8, None, None), (111.1, None, None), (116.2, None, None), (126.8, None, None), (128.1, None, None), (128.3, None, None), (131.7, None, None), (140.5, None, None), (151.7, None, None), (153.4, No... | 18 | 16 | 16 |
10.1002_anie.201705916 | c1ccc(CN2c3ccc(OC)cc3CCC2)cc1 | 19 | 19 | [0.16776983 0.12802735 0.29877955 0.18740236] | [0.16417674 0.19921877 0.83580886 0.23671876] | 1H NMR | 500 MHz | CDCl3 | 1.99 (2H, tt, J = 5.6, 6.4 Hz), 2.80 (2H, t, J = 6.4 Hz), 3.28 (2H, t, J = 5.6 Hz), 3.71 (3H, s), 4.40 (2H, s), 6.44 (1H, d, J = 8.8 Hz), 6.57 (1H, dd, J = 3.0, 8.8 Hz), 6.60 (1H, d, J = 3.0 Hz), 7.21-7.23 (1H, m), 7.26-7.32 (4H, m) | null | [('tt', ['5.6Hz', '6.4Hz'], '2H', 1.99, 1.99), ('t', ['6.4Hz'], '2H', 2.8, 2.8), ('t', ['5.6Hz'], '2H', 3.28, 3.28), ('s', [], '3H', 3.71, 3.71), ('s', [], '2H', 4.4, 4.4), ('d', ['8.8Hz'], '1H', 6.44, 6.44), ('dd', ['3.0Hz', '8.8Hz'], '1H', 6.57, 6.57), ('d', ['3.0Hz'], '1H', 6.6, 6.6), ('m', [], '1H', 7.23, 7.21), ('... | 19 | 11 | 19 |
10.1002_anie.201705916 | c1ccc(CN2c3ccc(OC)cc3CCC2)cc1 | 19 | 19 | [0.16776983 0.12802735 0.29877955 0.18740236] | [0.16417674 0.19921877 0.83580886 0.23671876] | 13C NMR | 125 MHz | CDCl3 | 22.5, 28.4, 49.9, 55.7, 55.9, 112.2, 112.3, 115.2, 123.7, 126.6, 126.7, 128.5, 139.3, 140.3, 150.8 | null | [(22.5, None, None), (28.4, None, None), (49.9, None, None), (55.7, None, None), (55.9, None, None), (112.2, None, None), (112.3, None, None), (115.2, None, None), (123.7, None, None), (126.6, None, None), (126.7, None, None), (128.5, None, None), (139.3, None, None), (140.3, None, None), (150.8, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | C(=O)(OCC)/C=C/C1C(OC)=CC=C(C(C)(C)C)C=1 | 20 | 20 | [0.65339027 0.16914063 0.83249214 0.21015626] | [0.16362396 0.26484376 0.83580886 0.42109376] | 1H NMR | 400 MHz | CDCl3 | 1.31 (9H, s), 1.34 (3H, t, J = 7.1 Hz), 3.87 (3H, s), 4.27 (2H, q, J = 7.1 Hz), 6.55 (1H, d, J = 16.2 Hz), 6.85 (1H, d, J = 8.7 Hz), 7.36 (1H, dd, J = 2.5, 8.7 Hz), 7.52 (1H, d, J = 2.5 Hz), 7.98 (1H, d, J = 16.2 Hz) | null | [('s', [], '9H', 1.31, 1.31), ('t', ['7.1Hz'], '3H', 1.34, 1.34), ('s', [], '3H', 3.87, 3.87), ('q', ['7.1Hz'], '2H', 4.27, 4.27), ('d', ['16.2Hz'], '1H', 6.55, 6.55), ('d', ['8.7Hz'], '1H', 6.85, 6.85), ('dd', ['2.5Hz', '8.7Hz'], '1H', 7.36, 7.36), ('d', ['2.5Hz'], '1H', 7.52, 7.52), ('d', ['16.2Hz'], '1H', 7.98, 7.98... | 22 | 9 | 22 |
10.1002_anie.201705916 | C(=O)(OCC)/C=C/C1C(OC)=CC=C(C(C)(C)C)C=1 | 20 | 20 | [0.65339027 0.16914063 0.83249214 0.21015626] | [0.16362396 0.26484376 0.83580886 0.42109376] | 13C NMR | 100 MHz | CDCl3 | 14.3, 31.4, 34.1, 55.5, 60.3, 110.8, 118.5, 122.7, 126.0, 128.3, 140.6, 143.3, 156.3, 167.6 | null | [(14.3, None, None), (31.4, None, None), (34.1, None, None), (55.5, None, None), (60.3, None, None), (110.8, None, None), (118.5, None, None), (122.7, None, None), (126.0, None, None), (128.3, None, None), (140.6, None, None), (143.3, None, None), (156.3, None, None), (167.6, None, None)] | 16 | 14 | 14 |
10.1002_anie.201705916 | COc1ccc(C(C)(C)C)cc1CCCN=[N+]=[N-] | 21 | 21 | [0.16680247 0.12812501 0.34604256 0.16914063] | [0.16417674 0.18203126 0.83580886 0.22070314] | 1H NMR | 400 MHz | CDCl3 | 1.31 (9H, s), 1.90 (2H, tt, J = 6.9, 7.1 Hz), 2.70 (2H, t, J = 7.1 Hz), 3.29 (2H, t, J = 6.9 Hz), 3.81 (3H, s), 6.79 (1H, d, J = 8.5 Hz), 7.15 (1H, d, J = 2.4 Hz), 7.21 (1H, dd, J = 2.4, 8.5 Hz) | null | [('s', [], '9H', 1.31, 1.31), ('tt', ['6.9Hz', '7.1Hz'], '2H', 1.9, 1.9), ('t', ['7.1Hz'], '2H', 2.7, 2.7), ('t', ['6.9Hz'], '2H', 3.29, 3.29), ('s', [], '3H', 3.81, 3.81), ('d', ['8.5Hz'], '1H', 6.79, 6.79), ('d', ['2.4Hz'], '1H', 7.15, 7.15), ('dd', ['2.4Hz', '8.5Hz'], '1H', 7.21, 7.21)] | 21 | 8 | 21 |
10.1002_anie.201705916 | COc1ccc(C(C)(C)C)cc1CCCN=[N+]=[N-] | 21 | 21 | [0.16680247 0.12812501 0.34604256 0.16914063] | [0.16417674 0.18203126 0.83580886 0.22070314] | 13C NMR | 100 MHz | CDCl3 | 27.9, 29.0, 31.5, 34.0, 51.1, 55.2, 109.8, 123.8, 127.3, 128.6, 143.1, 155.2 | null | [(27.9, None, None), (29.0, None, None), (31.5, None, None), (34.0, None, None), (51.1, None, None), (55.2, None, None), (109.8, None, None), (123.8, None, None), (127.3, None, None), (128.6, None, None), (143.1, None, None), (155.2, None, None)] | 14 | 12 | 12 |
10.1002_anie.201705916 | N(CCCc1cc(C(C)(C)C)ccc1OC)Cc1ccccc1 | 21 | 21 | [0.16832263 0.38828127 0.37119423 0.43046878] | [0.16417674 0.44179689 0.83525606 0.48007815] | 1H NMR | 400 MHz | CDCl3 | 1.28 (9H, s), 1.53 (1H, brs), 1.82 (2H, tt, J = 7.3, 7.3 Hz), 2.63-2.70 (4H, m), 3.78 (3H, s), 3.79 (2H, s), 6.76 (1H, d, J = 8.3 Hz), 7.14-7.18 (2H, m), 7.22-7.27 (1H, m), 7.31-7.32 (4H, m) | null | [('s', [], '9H', 1.28, 1.28), ('brs', [], '1H', 1.53, 1.53), ('tt', ['7.3Hz', '7.3Hz'], '2H', 1.82, 1.82), ('m', [], '4H', 2.7, 2.63), ('s', [], '3H', 3.78, 3.78), ('s', [], '2H', 3.79, 3.79), ('d', ['8.3Hz'], '1H', 6.76, 6.76), ('m', [], '2H', 7.18, 7.14), ('m', [], '1H', 7.27, 7.22), ('m', [], '4H', 7.32, 7.31)] | 29 | 13 | 29 |
10.1002_anie.201705916 | N(CCCc1cc(C(C)(C)C)ccc1OC)Cc1ccccc1 | 21 | 21 | [0.16832263 0.38828127 0.37119423 0.43046878] | [0.16417674 0.44179689 0.83525606 0.48007815] | 13C NMR | 100 MHz | CDCl3 | 28.2, 30.3, 31.5, 34.0, 49.2, 54.0, 55.3, 109.6, 123.4, 126.8, 127.1, 128.1, 128.3, 129.8, 140.5, 142.9, 155.2 | null | [(28.2, None, None), (30.3, None, None), (31.5, None, None), (34.0, None, None), (49.2, None, None), (54.0, None, None), (55.3, None, None), (109.6, None, None), (123.4, None, None), (126.8, None, None), (127.1, None, None), (128.1, None, None), (128.3, None, None), (129.8, None, None), (140.5, None, None), (142.9, Non... | 21 | 17 | 17 |
10.1002_anie.201705916 | CC(C)(C)c1ccc2c(c1)CCCN2Cc1ccccc1 | 21 | 21 | [0.16694067 0.67812501 0.29518645 0.73671876] | [0.16417674 0.74921879 0.83580886 0.78671881] | 1H NMR | 400 MHz | CDCl3 | 1.26 (9H, s), 2.01 (2H, tt, J = 5.7, 6.4 Hz), 2.82 (2H, t, J = 6.4 Hz), 3.31 (2H, t, J = 5.7 Hz), 4.43 (2H, s), 6.46 (1H, d, J = 9.2 Hz), 6.98-7.00 (2H, m), 7.21-7.24 (1H, m), 7.27-7.33 (4H, m) | null | [('s', [], '9H', 1.26, 1.26), ('tt', ['5.7Hz', '6.4Hz'], '2H', 2.01, 2.01), ('t', ['6.4Hz'], '2H', 2.82, 2.82), ('t', ['5.7Hz'], '2H', 3.31, 3.31), ('s', [], '2H', 4.43, 4.43), ('d', ['9.2Hz'], '1H', 6.46, 6.46), ('m', [], '2H', 7.0, 6.98), ('m', [], '1H', 7.24, 7.21), ('m', [], '4H', 7.33, 7.27)] | 25 | 11 | 25 |
10.1002_anie.201705916 | CC(C)(C)c1ccc2c(c1)CCCN2Cc1ccccc1 | 21 | 21 | [0.16694067 0.67812501 0.29518645 0.73671876] | [0.16417674 0.74921879 0.83580886 0.78671881] | 13C NMR | 100 MHz | CDCl3 | 22.6, 28.4, 31.5, 33.6, 49.9, 55.5, 110.8, 121.7, 123.8, 126.0 | null | [(22.6, None, None), (28.4, None, None), (31.5, None, None), (33.6, None, None), (49.9, None, None), (55.5, None, None), (110.8, None, None), (121.7, None, None), (123.8, None, None), (126.0, None, None)] | 20 | 16 | 10 |
10.1002_anie.201705916 | COc1ccc(C)cc1CCCN=[N+]=[N-] | 23 | 23 | [0.16818442 0.12773439 0.33940917 0.16914063] | [0.16472953 0.18183594 0.83580886 0.21894532] | 1H NMR | 400 MHz | CDCl3 | 1.87 (2H, tt, J = 6.9, 7.2 Hz), 2.27 (3H, s), 2.66 (2H, t, J = 7.2 Hz), 3.27 (2H, t, J = 6.9 Hz), 3.79 (3H, s), 6.74 (1H, d, J = 8.2 Hz), 6.93 (1H, d, J = 1.6 Hz), 6.98 (1H, dd, J = 1.6, 8.2 Hz) | null | [('tt', ['6.9Hz', '7.2Hz'], '2H', 1.87, 1.87), ('s', [], '3H', 2.27, 2.27), ('t', ['7.2Hz'], '2H', 2.66, 2.66), ('t', ['6.9Hz'], '2H', 3.27, 3.27), ('s', [], '3H', 3.79, 3.79), ('d', ['8.2Hz'], '1H', 6.74, 6.74), ('d', ['1.6Hz'], '1H', 6.93, 6.93), ('dd', ['1.6Hz', '8.2Hz'], '1H', 6.98, 6.98)] | 15 | 8 | 15 |
10.1002_anie.201705916 | COc1ccc(C)cc1CCCN=[N+]=[N-] | 23 | 23 | [0.16818442 0.12773439 0.33940917 0.16914063] | [0.16472953 0.18183594 0.83580886 0.21894532] | 13C NMR | 100 MHz | CDCl3 | 20.4, 27.4, 28.9, 51.0, 55.3, 110.2, 127.5, 129.0, 129.5, 130.8, 155.3 | null | [(20.4, None, None), (27.4, None, None), (28.9, None, None), (51.0, None, None), (55.3, None, None), (110.2, None, None), (127.5, None, None), (129.0, None, None), (129.5, None, None), (130.8, None, None), (155.3, None, None)] | 11 | 11 | 11 |
10.1002_anie.201705916 | N(CCCc1cc(C)ccc1OC)Cc1ccccc1 | 23 | 23 | [0.16804622 0.39414065 0.36152051 0.43476563] | [0.16472953 0.44687502 0.83580886 0.48437504] | 1H NMR | 400 MHz | CDCl3 | 1.61 (1H, brs), 1.80 (2H, tt, J = 7.2, 7.6 Hz), 2.25 (3H, s), 2.62 (2H, t, J = 7.6 Hz), 2.66 (2H, t, J = 7.2 Hz), 3.75 (3H, s), 3.77 (2H, s), 6.71 (1H, d, J = 8.4 Hz), 6.92 (1H, s), 6.94 (1H, d, J = 8.4 Hz), 7.22-7.25 (1H, m), 7.30-7.31 (4H, m) | null | [('brs', [], '1H', 1.61, 1.61), ('tt', ['7.2Hz', '7.6Hz'], '2H', 1.8, 1.8), ('s', [], '3H', 2.25, 2.25), ('t', ['7.6Hz'], '2H', 2.62, 2.62), ('t', ['7.2Hz'], '2H', 2.66, 2.66), ('s', [], '3H', 3.75, 3.75), ('s', [], '2H', 3.77, 3.77), ('d', ['8.4Hz'], '1H', 6.71, 6.71), ('s', [], '1H', 6.92, 6.92), ('d', ['8.4Hz'], '1H... | 23 | 13 | 23 |
10.1002_anie.201705916 | N(CCCc1cc(C)ccc1OC)Cc1ccccc1 | 23 | 23 | [0.16804622 0.39414065 0.36152051 0.43476563] | [0.16472953 0.44687502 0.83580886 0.48437504] | 13C NMR | 100 MHz | CDCl3 | 20.4, 27.7, 30.1, 49.0, 53.9, 55.3, 110.1, 126.8, 127.1, 128.1, 128.3, 129.4, 130.2, 130.6, 140.5, 155.3 | null | [(20.4, None, None), (27.7, None, None), (30.1, None, None), (49.0, None, None), (53.9, None, None), (55.3, None, None), (110.1, None, None), (126.8, None, None), (127.1, None, None), (128.1, None, None), (128.3, None, None), (129.4, None, None), (130.2, None, None), (130.6, None, None), (140.5, None, None), (155.3, No... | 18 | 16 | 16 |
10.1002_anie.201705916 | c1ccc(CN2c3ccc(C)cc3CCC2)cc1 | 23 | 23 | [0.16749345 0.68320318 0.28772388 0.74179693] | [0.16362396 0.75390632 0.83580886 0.79140626] | 1H NMR | 400 MHz | CDCl3 | 2.00 (2H, tt, J = 5.6, 6.4 Hz), 2.19 (3H, s), 2.79 (2H, t, J = 6.4 Hz), 3.32 (2H, t, J = 5.6 Hz), 4.44 (2H, s), 6.42 (1H, d, J = 8.4 Hz), 6.77 (1H, d, J = 8.4 Hz), 6.81 (1H, s), 7.20-7.32 (5H, m) | null | [('tt', ['5.6Hz', '6.4Hz'], '2H', 2.0, 2.0), ('s', [], '3H', 2.19, 2.19), ('t', ['6.4Hz'], '2H', 2.79, 2.79), ('t', ['5.6Hz'], '2H', 3.32, 3.32), ('s', [], '2H', 4.44, 4.44), ('d', ['8.4Hz'], '1H', 6.42, 6.42), ('d', ['8.4Hz'], '1H', 6.77, 6.77), ('s', [], '1H', 6.81, 6.81), ('m', [], '5H', 7.32, 7.2)] | 19 | 11 | 19 |
10.1002_anie.201705916 | c1ccc(CN2c3ccc(C)cc3CCC2)cc1 | 23 | 23 | [0.16749345 0.68320318 0.28772388 0.74179693] | [0.16362396 0.75390632 0.83580886 0.79140626] | 13C NMR | 100 MHz | CDCl3 | 20.1, 22.5, 28.1, 49.8, 55.3, 111.1, 122.2, 124.9, 126.56, 126.60, 127.5, 128.5, 129.7, 139.2, 143.4 | null | [(20.1, None, None), (22.5, None, None), (28.1, None, None), (49.8, None, None), (55.3, None, None), (111.1, None, None), (122.2, None, None), (124.9, None, None), (126.56, None, None), (126.6, None, None), (127.5, None, None), (128.5, None, None), (129.7, None, None), (139.2, None, None), (143.4, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | c1(-c2ccc(OC)c(/C=C/C(OCC)=O)c2)ccccc1 | 24 | 24 | [0.16680247 0.62265631 0.34272587 0.66640626] | [0.16417674 0.67734381 0.83525606 0.73984381] | 1H NMR | 400 MHz | CDCl3 | 1.34 (3H, t, J = 7.2 Hz), 3.93 (3H, s), 4.28 (2H, q, J = 7.2 Hz), 6.60 (1H, d, J = 16.2 Hz), 6.98 (1H, d, J = 8.6 Hz), 7.30-7.35 (1H, m), 7.41-7.45 (2H, m), 7.53-7.56 (2H, m), 7.57 (1H, dd, J = 2.3, 8.6 Hz), 7.73 (1H, d, J = 2.3 Hz), 8.03 (1H, d, J = 16.2 Hz) | null | [('t', ['7.2Hz'], '3H', 1.34, 1.34), ('s', [], '3H', 3.93, 3.93), ('q', ['7.2Hz'], '2H', 4.28, 4.28), ('d', ['16.2Hz'], '1H', 6.6, 6.6), ('d', ['8.6Hz'], '1H', 6.98, 6.98), ('m', [], '1H', 7.35, 7.3), ('m', [], '2H', 7.45, 7.41), ('m', [], '2H', 7.56, 7.53), ('dd', ['2.3Hz', '8.6Hz'], '1H', 7.57, 7.57), ('d', ['2.3Hz']... | 18 | 11 | 18 |
10.1002_anie.201705916 | c1(-c2ccc(OC)c(/C=C/C(OCC)=O)c2)ccccc1 | 24 | 24 | [0.16680247 0.62265631 0.34272587 0.66640626] | [0.16417674 0.67734381 0.83525606 0.73984381] | 13C NMR | 100 MHz | CDCl3 | 14.3, 55.6, 60.3, 111.5, 119.1, 123.6, 126.7, 127.0, 127.5, 128.8, 129.9, 133.8, 139.9, 140.1, 157.8, 167.4 | null | [(14.3, None, None), (55.6, None, None), (60.3, None, None), (111.5, None, None), (119.1, None, None), (123.6, None, None), (126.7, None, None), (127.0, None, None), (127.5, None, None), (128.8, None, None), (129.9, None, None), (133.8, None, None), (139.9, None, None), (140.1, None, None), (157.8, None, None), (167.4,... | 18 | 16 | 16 |
10.1002_anie.201705916 | COc1ccc(-c2ccccc2)cc1CCCN=[N+]=[N-] | 25 | 25 | [0.16666426 0.22226563 0.33747441 0.26445314] | [0.16362396 0.27695315 0.83470331 0.31484376] | 1H NMR | 400 MHz | CDCl3 | 1.93 (2H, tt, J = 6.8, 7.2 Hz), 2.76 (2H, t, J = 7.2 Hz), 3.31 (2H, t, J = 6.8 Hz), 3.86 (3H, s), 6.92 (1H, d, J = 8.4 Hz), 7.28-7.31 (1H, m), 7.36 (1H, d, J = 2.2 Hz), 7.39-7.44 (3H, m), 7.55 (2H, d, J = 7.2 Hz) | null | [('tt', ['6.8Hz', '7.2Hz'], '2H', 1.93, 1.93), ('t', ['7.2Hz'], '2H', 2.76, 2.76), ('t', ['6.8Hz'], '2H', 3.31, 3.31), ('s', [], '3H', 3.86, 3.86), ('d', ['8.4Hz'], '1H', 6.92, 6.92), ('m', [], '1H', 7.31, 7.28), ('d', ['2.2Hz'], '1H', 7.36, 7.36), ('m', [], '3H', 7.44, 7.39), ('d', ['7.2Hz'], '2H', 7.55, 7.55)] | 17 | 10 | 17 |
10.1002_anie.201705916 | COc1ccc(-c2ccccc2)cc1CCCN=[N+]=[N-] | 25 | 25 | [0.16666426 0.22226563 0.33747441 0.26445314] | [0.16362396 0.27695315 0.83470331 0.31484376] | 13C NMR | 100 MHz | CDCl3 | 27.6, 28.8, 50.9, 55.2, 110.5, 125.9, 126.5, 126.6, 128.6, 128.7, 129.5, 133.4, 140.7, 157.0 | null | [(27.6, None, None), (28.8, None, None), (50.9, None, None), (55.2, None, None), (110.5, None, None), (125.9, None, None), (126.5, None, None), (126.6, None, None), (128.6, None, None), (128.7, None, None), (129.5, None, None), (133.4, None, None), (140.7, None, None), (157.0, None, None)] | 16 | 14 | 14 |
10.1002_anie.201705916 | N(CCCc1cc(-c2ccccc2)ccc1OC)Cc1ccccc1 | 25 | 25 | [0.16846081 0.5152344 0.36096771 0.55664066] | [0.16417674 0.56953129 0.83470331 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 1.83-1.90 (2H, m), 2.69-2.74 (4H, m), 3.79 (2H, s), 3.84 (3H, s), 6.90 (1H, d, J = 8.4 Hz), 7.21-7.31 (6H, m), 7.36-7.43 (4H, m), 7.52-7.55 (2H, m) | null | [('m', [], '2H', 1.9, 1.83), ('m', [], '4H', 2.74, 2.69), ('s', [], '2H', 3.79, 3.79), ('s', [], '3H', 3.84, 3.84), ('d', ['8.4Hz'], '1H', 6.9, 6.9), ('m', [], '6H', 7.31, 7.21), ('m', [], '4H', 7.43, 7.36), ('m', [], '2H', 7.55, 7.52)] | 25 | 15 | 24 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.