Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_anie.201207304 | c1ccc(C(OC(Nc2ccc(C)cc2)=O)(CF)CF)cc1 | 8 | 8 | [0.41865818 0.54609379 0.59760972 0.63359378] | [0.14415539 0.67109379 0.85222902 0.79843756] | 1H NMR | 300 MHz | CDCl3 | 2.28 (s, 3H), 5.00 (ddd, J = 62.7, 49.5, 9.6 Hz, 4H), 7.07 (d, J = 9.0 Hz, 2H), 7.19 (d, J = 8.4 Hz, 2H), 7.38-7.43 (m, 5H) | null | [('s', [], '3H', 2.28, 2.28), ('ddd', ['62.7Hz', '49.5Hz', '9.6Hz'], '4H', 5.0, 5.0), ('d', ['9.0Hz'], '2H', 7.07, 7.07), ('d', ['8.4Hz'], '2H', 7.19, 7.19), ('m', [], '5H', 7.43, 7.38)] | 17 | 8 | 16 |
10.1002_anie.201207304 | c1ccc(C(OC(Nc2ccc(C)cc2)=O)(CF)CF)cc1 | 8 | 8 | [0.41865818 0.54609379 0.59760972 0.63359378] | [0.14415539 0.67109379 0.85222902 0.79843756] | 13C NMR | 75.5 MHz | not_known | 20.7, 81.5 (t, J = 19.9 Hz), 83.3 (dd, J = 180.4, 5.0 Hz), 118.7, 125.0, 128.7, 128.1, 129.5, 133.4, 134.6, 136.6, 151.0 | null | [(20.7, None, None), (81.5, 't', 19.9), (83.3, 'dd', [180.4, 5.0]), (118.7, None, None), (125.0, None, None), (128.7, None, None), (128.1, None, None), (129.5, None, None), (133.4, None, None), (134.6, None, None), (136.6, None, None), (151.0, None, None)] | 17 | 12 | 12 |
10.1002_anie.201207304 | c1ccc(C(OC(Nc2ccc(C)cc2)=O)(CF)CF)cc1 | 8 | 8 | [0.41865818 0.54609379 0.59760972 0.63359378] | [0.14415539 0.67109379 0.85222902 0.79843756] | 19F NMR | 282 MHz | CDCl3 | -225.0 (t, J = 49.6 Hz, 2F) | null | [(-225.0, 't', 49.6)] | 2 | 1 | 1 |
10.1002_anie.201207304 | O=C(Nc1ccc(Br)cc1)OC(c1ccccc1)(CF)CF | 9 | 9 | [0.42141977 0.12753907 0.59374349 0.21425783] | [0.14249844 0.23671876 0.23639275 0.24921876] | 1H NMR | 300 MHz | CDCl3 | 4.99 (ddd, J = 58.5, 49.2, 9.9 Hz, 4H), 7.20-7.26 (m, 2H), 7.37-7.42 (m, 7H) | null | [('ddd', ['58.5Hz', '49.2Hz', '9.9Hz'], '4H', 4.99, 4.99), ('m', [], '2H', 7.26, 7.2), ('m', [], '7H', 7.42, 7.37)] | 14 | 7 | 13 |
10.1002_anie.201207304 | O=C(Nc1ccc(Br)cc1)OC(c1ccccc1)(CF)CF | 9 | 9 | [0.42141977 0.12753907 0.59374349 0.21425783] | [0.14249844 0.23671876 0.23639275 0.24921876] | 13C NMR | 75.5 MHz | not_known | 81.8 (t, J = 17.7 Hz), 83.2 (dd, J = 180.9, 4.9 Hz), 116.4, 120.2, 124.9, 128.8, 128.9, 131.9, 136.3, 150.8 | null | [(81.8, 't', 17.7), (83.2, 'dd', [180.9, 4.9]), (116.4, None, None), (120.2, None, None), (124.9, None, None), (128.8, None, None), (128.9, None, None), (131.9, None, None), (136.3, None, None), (150.8, None, None)] | 16 | 11 | 10 |
10.1002_anie.201207304 | O=C(Nc1ccc(Br)cc1)OC(c1ccccc1)(CF)CF | 9 | 9 | [0.42141977 0.12753907 0.59374349 0.21425783] | [0.14249844 0.23671876 0.23639275 0.24921876] | 19F NMR | 282 MHz | CDCl3 | -225.3 (t, J = 50.8 Hz, 2F) | null | [(-225.3, 't', 50.8)] | 2 | 1 | 1 |
10.1002_anie.201207304 | Cc1cccc(C2(CF)CN(c3ccccc3)C(=O)O2)c1 | 9 | 10 | [0.42583834 0.79804692 0.58877259 0.85156257] | [0.14305075 0.12753907 0.85443828 0.18964844] | 1H NMR | 300 MHz | CDCl3 | 2.40 (s, 3H), 4.18 (dd, J = 8.7, 2.4 Hz, 1H), 4.51 (d, J = 6.6 Hz, 1H), 4.58 (ddd, J = 48.3, 23.4, 10.5 Hz, 2H), 7.12-7.40 (m, 7H), 7.54 (s, 1H), 7.56 (d, J = 7.8 Hz, 1H) | null | [('s', [], '3H', 2.4, 2.4), ('dd', ['8.7Hz', '2.4Hz'], '1H', 4.18, 4.18), ('d', ['6.6Hz'], '1H', 4.51, 4.51), ('ddd', ['48.3Hz', '23.4Hz', '10.5Hz'], '2H', 4.58, 4.58), ('m', [], '7H', 7.4, 7.12), ('s', [], '1H', 7.54, 7.54), ('d', ['7.8Hz'], '1H', 7.56, 7.56)] | 16 | 10 | 16 |
10.1002_anie.201207304 | Cc1cccc(C2(CF)CN(c3ccccc3)C(=O)O2)c1 | 9 | 10 | [0.42583834 0.79804692 0.58877259 0.85156257] | [0.14305075 0.12753907 0.85443828 0.18964844] | 13C NMR | 75.5 MHz | not_known | 21.5, 52.8 (d, J = 3.3 Hz), 79.8 (d, J = 17.7 Hz), 85.7 (d, J = 186.4 Hz), 118.4, 121.8, 124.3, 125.5, 128.9, 129.1, 129.9, 137.6, 137.9, 139.0, 153.6 | null | [(21.5, None, None), (52.8, 'd', 3.3), (79.8, 'd', 17.7), (85.7, 'd', 186.4), (118.4, None, None), (121.8, None, None), (124.3, None, None), (125.5, None, None), (128.9, None, None), (129.1, None, None), (129.9, None, None), (137.6, None, None), (137.9, None, None), (139.0, None, None), (153.6, None, None)] | 17 | 15 | 15 |
10.1002_anie.201207304 | Cc1cccc(C2(CF)CN(c3ccccc3)C(=O)O2)c1 | 9 | 10 | [0.42583834 0.79804692 0.58877259 0.85156257] | [0.14305075 0.12753907 0.85443828 0.18964844] | 19F NMR | 282 MHz | CDCl3 | -233.6 (t, J = 47.7 Hz, 1F) | null | [(-233.6, 't', 47.7)] | 1 | 1 | 1 |
10.1002_anie.201207304 | COc1cccc(C2(CF)CN(c3ccccc3)C(=O)O2)c1 | 11 | 11 | [0.41976283 0.14345704 0.59540041 0.19736328] | [0.14360308 0.21796876 0.85443828 0.28007814] | 1H NMR | 300 MHz | CDCl3 | 3.84 (s, 3H), 4.19 (dd, J = 9.0, 2.4 Hz, 1H), 4.51 (d, J = 9.9 Hz, 1H), 4.59 (ddd, J = 48.0, 23.4, 10.5 Hz, 2H), 6.91-7.08 (m, 3H), 7.15 (dd, J = 7.8, 7.8 Hz, 1H), 2.28-7.40 (m, 3H), 7.54 (s, 1H), 7.57 (d, J = 0.6 Hz, 1H) | null | [('s', [], '3H', 3.84, 3.84), ('dd', ['9.0Hz', '2.4Hz'], '1H', 4.19, 4.19), ('d', ['9.9Hz'], '1H', 4.51, 4.51), ('ddd', ['48.0Hz', '23.4Hz', '10.5Hz'], '2H', 4.59, 4.59), ('m', [], '3H', 7.08, 6.91), ('dd', ['7.8Hz', '7.8Hz'], '1H', 7.15, 7.15), ('m', [], '3H', 7.4, 2.28), ('s', [], '1H', 7.54, 7.54), ('d', ['0.6Hz'], ... | 16 | 10 | 16 |
10.1002_anie.201207304 | COc1cccc(C2(CF)CN(c3ccccc3)C(=O)O2)c1 | 11 | 11 | [0.41976283 0.14345704 0.59540041 0.19736328] | [0.14360308 0.21796876 0.85443828 0.28007814] | 13C NMR | 75.5 MHz | not_known | 52.8 (d, J = 3.3 Hz), 55.4, 79.7 (d, J = 18.3 Hz), 85.7 (d, J = 186.5 Hz), 110.7, 114.5, 116.8, 118.4, 124.3, 129.1, 130.2, 137.8, 139.3, 153.5, 160.1 | null | [(52.8, 'd', 3.3), (55.4, None, None), (79.7, 'd', 18.3), (85.7, 'd', 186.5), (110.7, None, None), (114.5, None, None), (116.8, None, None), (118.4, None, None), (124.3, None, None), (129.1, None, None), (130.2, None, None), (137.8, None, None), (139.3, None, None), (153.5, None, None), (160.1, None, None)] | 17 | 15 | 15 |
10.1002_anie.201207304 | COc1cccc(C2(CF)CN(c3ccccc3)C(=O)O2)c1 | 11 | 11 | [0.41976283 0.14345704 0.59540041 0.19736328] | [0.14360308 0.21796876 0.85443828 0.28007814] | 19F NMR | 282 MHz | CDCl3 | -223.9 (t, J = 47.4 Hz, 1F) | null | [(-223.9, 't', 47.4)] | 1 | 1 | 1 |
10.1002_anie.201207304 | c1ccc(N2CC(CF)(c3ccc(F)cc3)OC2=O)cc1 | 11 | 11 | [0.44296026 0.56914065 0.57165071 0.65507815] | [0.14305075 0.66171881 0.85278131 0.72421881] | 1H NMR | 300 MHz | CDCl3 | 4.16 (dd, J = 9.0, 2.4 Hz, 1H), 4.52 (dd, J = 8.7, 1.2 Hz, 1H), 4.57 (ddd, J = 47.1, 27.3, 10.2 Hz, 2H), 7.12-7.18 (m, 3H), 7.38 (t, J = 7.2 Hz, 2H), 7.45-7.50 (m, 2H), 7.55 (d, J = 7.8 Hz, 2H) | null | [('dd', ['9.0Hz', '2.4Hz'], '1H', 4.16, 4.16), ('dd', ['8.7Hz', '1.2Hz'], '1H', 4.52, 4.52), ('ddd', ['47.1Hz', '27.3Hz', '10.2Hz'], '2H', 4.57, 4.57), ('m', [], '3H', 7.18, 7.12), ('t', ['7.2Hz'], '2H', 7.38, 7.38), ('m', [], '2H', 7.5, 7.45), ('d', ['7.8Hz'], '2H', 7.55, 7.55)] | 13 | 7 | 13 |
10.1002_anie.201207304 | c1ccc(N2CC(CF)(c3ccc(F)cc3)OC2=O)cc1 | 11 | 11 | [0.44296026 0.56914065 0.57165071 0.65507815] | [0.14305075 0.66171881 0.85278131 0.72421881] | 13C NMR | 75.5 MHz | not_known | 52.9 (d, J = 3.3 Hz), 79.3 (d, J = 18.8 Hz), 85.4 (d, J = 186.5 Hz), 116.1 (d, J = 22.2 Hz), 118.5, 124.5, 126.8 (d, J = 8.3 Hz), 129.1, 133.6, 137.7, 153.3, 163.0 (d, J = 249.5 Hz) | null | [(52.9, 'd', 3.3), (79.3, 'd', 18.8), (85.4, 'd', 186.5), (116.1, 'd', 22.2), (118.5, None, None), (124.5, None, None), (126.8, 'd', 8.3), (129.1, None, None), (133.6, None, None), (137.7, None, None), (153.3, None, None), (163.0, 'd', 249.5)] | 16 | 12 | 12 |
10.1002_anie.201207304 | c1ccc(N2CC(CF)(c3ccc(F)cc3)OC2=O)cc1 | 11 | 11 | [0.44296026 0.56914065 0.57165071 0.65507815] | [0.14305075 0.66171881 0.85278131 0.72421881] | 19F NMR | 282 MHz | CDCl3 | -112.5 (s, 1F),-223.6 (t, J = 48.5 Hz, 1F) | null | [(-112.5, 's', None), (-223.6, 't', 48.5)] | 2 | 2 | 2 |
10.1002_anie.201207304 | c1ccc(N2CC(CF)(c3cccc(Cl)c3)OC2=O)cc1 | 12 | 12 | [0.43025691 0.27070313 0.58490636 0.32460939] | [0.14305075 0.34570316 0.85333365 0.40703128] | 1H NMR | 300 MHz | CDCl3 | 4.16 (dd, J = 8.7, 2.1 Hz, 1H), 4.52 (d, J = 10.2 Hz, 1H), 4.59 (ddd, J = 47.4, 25.8, 10.2 Hz, 2H), 7.16 (dd, J = 7.5, 7.5 Hz, 1H), 7.36-7.44 (m, 5H), 7.46-7.57 (m, 3H) | null | [('dd', ['8.7Hz', '2.1Hz'], '1H', 4.16, 4.16), ('d', ['10.2Hz'], '1H', 4.52, 4.52), ('ddd', ['47.4Hz', '25.8Hz', '10.2Hz'], '2H', 4.59, 4.59), ('dd', ['7.5Hz', '7.5Hz'], '1H', 7.16, 7.16), ('m', [], '5H', 7.44, 7.36), ('m', [], '3H', 7.57, 7.46)] | 13 | 9 | 13 |
10.1002_anie.201207304 | c1ccc(N2CC(CF)(c3cccc(Cl)c3)OC2=O)cc1 | 12 | 12 | [0.43025691 0.27070313 0.58490636 0.32460939] | [0.14305075 0.34570316 0.85333365 0.40703128] | 13C NMR | 75.5 MHz | not_known | 52.8 (d, J = 3.9 Hz), 79.1 (d, J = 18.8 Hz), 85.3 (d, J = 185.9 Hz), 118.5, 123.0, 124.5, 125.3, 129.1, 129.4, 130.4, 135.2, 137.6, 139.8, 153.2 | null | [(52.8, 'd', 3.9), (79.1, 'd', 18.8), (85.3, 'd', 185.9), (118.5, None, None), (123.0, None, None), (124.5, None, None), (125.3, None, None), (129.1, None, None), (129.4, None, None), (130.4, None, None), (135.2, None, None), (137.6, None, None), (139.8, None, None), (153.2, None, None)] | 16 | 14 | 14 |
10.1002_anie.201207304 | c1ccc(N2CC(CF)(c3cccc(Cl)c3)OC2=O)cc1 | 12 | 12 | [0.43025691 0.27070313 0.58490636 0.32460939] | [0.14305075 0.34570316 0.85333365 0.40703128] | 19F NMR | 282 MHz | CDCl3 | -224.3 (t, J = 47.4 Hz, 1F) | null | [(-224.3, 't', 47.4)] | 1 | 1 | 1 |
10.1002_anie.201207304 | c1ccc(N2CC(CF)(c3ccc(Cl)cc3)OC2=O)cc1 | 12 | 12 | [0.43964633 0.67968757 0.57330763 0.75156256] | [0.14084148 0.77343757 0.85167668 0.83593757] | 1H NMR | 300 MHz | CDCl3 | 4.14 (dd, J = 8.7, 2.1Hz, 1H), 4.51 (d, J = 7.5 Hz, 1H), 4.58 (ddd, J = 47.7, 26.7, 10.2 Hz, 2H), 7.16 (dd, J = 7.5, 5.5 Hz, 1H), 7.35-7.47 Hz, 6H), 7.53 (s, 1H), 7.56 (s, 1H) | null | [('dd', ['8.7Hz', '2.1Hz'], '1H', 4.14, 4.14), ('d', ['7.5Hz'], '1H', 4.51, 4.51), ('ddd', ['47.7Hz', '26.7Hz', '10.2Hz'], '2H', 4.58, 4.58), ('dd', ['7.5Hz', '5.5Hz'], '1H', 7.16, 7.16), ('s', [], '1H', 7.53, 7.53), ('s', [], '1H', 7.56, 7.56)] | 13 | 7 | 13 |
10.1002_anie.201207304 | c1ccc(N2CC(CF)(c3ccc(Cl)cc3)OC2=O)cc1 | 12 | 12 | [0.43964633 0.67968757 0.57330763 0.75156256] | [0.14084148 0.77343757 0.85167668 0.83593757] | 19F NMR | 282 MHz | CDCl3 | -224.0 (t, J = 46.2 Hz, 1F) | null | [(-224.0, 't', 46.2)] | 1 | 1 | 1 |
10.1002_anie.201207304 | O=C1OC(CF)(c2cc(Cl)cc(Cl)c2)CN1c1ccccc1 | 13 | 13 | [0.42970459 0.36621097 0.58490636 0.43828128] | [0.14305075 0.46015626 0.85333365 0.52265629] | 1H NMR | 300 MHz | CDCl3 | 4.13 (dd, J = 8.7, 2.1 Hz, 1H), 4.51 (d, J = 9.0 Hz, 1H), 4.59 (ddd, J = 47.4, 26.1, 10.2 Hz, 2H), 7.17 (dd, J = 7.2, 7.2 Hz, 1H), 7.36-7.42 (m, 5H), 7.53 (s, 1H), 7.55 (d, J = 2.4 Hz, 1H) | null | [('dd', ['8.7Hz', '2.1Hz'], '1H', 4.13, 4.13), ('d', ['9.0Hz'], '1H', 4.51, 4.51), ('ddd', ['47.4Hz', '26.1Hz', '10.2Hz'], '2H', 4.59, 4.59), ('dd', ['7.2Hz', '7.2Hz'], '1H', 7.17, 7.17), ('m', [], '5H', 7.42, 7.36), ('s', [], '1H', 7.53, 7.53), ('d', ['2.4Hz'], '1H', 7.55, 7.55)] | 12 | 7 | 12 |
10.1002_anie.201207304 | O=C1OC(CF)(c2cc(Cl)cc(Cl)c2)CN1c1ccccc1 | 13 | 13 | [0.42970459 0.36621097 0.58490636 0.43828128] | [0.14305075 0.46015626 0.85333365 0.52265629] | 13C NMR | 75.5 MHz | not_known | 52.7 (d, J = 3.9 Hz), 78.6 (d, J = 18.9 Hz), 85.0 (d, J = 186.5 Hz), 118.5, 123.7, 124.7, 129.2, 129.5, 136.0, 137.4, 141.2, 152.8 | null | [(52.7, 'd', 3.9), (78.6, 'd', 18.9), (85.0, 'd', 186.5), (118.5, None, None), (123.7, None, None), (124.7, None, None), (129.2, None, None), (129.5, None, None), (136.0, None, None), (137.4, None, None), (141.2, None, None), (152.8, None, None)] | 16 | 12 | 12 |
10.1002_anie.201207304 | O=C1OC(CF)(c2cc(Cl)cc(Cl)c2)CN1c1ccccc1 | 13 | 13 | [0.42970459 0.36621097 0.58490636 0.43828128] | [0.14305075 0.46015626 0.85333365 0.52265629] | 19F NMR | 282 MHz | CDCl3 | -227.4 (t, J = 47.4 Hz, 1F) | null | [(-227.4, 't', 47.4)] | 1 | 1 | 1 |
10.1002_anie.201207304 | O=C1OC(CF)(c2ccc3ccccc3c2)CN1c1ccccc1 | 14 | 14 | [0.42804762 0.12753907 0.5882203 0.1951172 ] | [0.14249844 0.21679689 0.85333365 0.29414063] | 1H NMR | 300 MHz | CDCl3 | 4.30 (dd, J = 9.0, 2.4 Hz, 1H), 4.62 (d, J = 8.7 Hz, 1H), 4.70 (ddd, J = 47.1, 15.9, 9.9 Hz, 2H), 7.15 (t, J = 7.8 Hz, 1H), 7.38 (t, J = 7.8 Hz, 2H), 7.49 (d, J = 8.4 Hz, 1H), 7.54-7.59 (m, 4H), 7.86-7.95 (m, 3H), 8.04 (s, 1H) | null | [('dd', ['9.0Hz', '2.4Hz'], '1H', 4.3, 4.3), ('d', ['8.7Hz'], '1H', 4.62, 4.62), ('ddd', ['47.1Hz', '15.9Hz', '9.9Hz'], '2H', 4.7, 4.7), ('t', ['7.8Hz'], '1H', 7.15, 7.15), ('t', ['7.8Hz'], '2H', 7.38, 7.38), ('d', ['8.4Hz'], '1H', 7.49, 7.49), ('m', [], '4H', 7.59, 7.54), ('m', [], '3H', 7.95, 7.86), ('s', [], '1H', 8... | 16 | 12 | 16 |
10.1002_anie.201207304 | O=C1OC(CF)(c2ccc3ccccc3c2)CN1c1ccccc1 | 14 | 14 | [0.42804762 0.12753907 0.5882203 0.1951172 ] | [0.14249844 0.21679689 0.85333365 0.29414063] | 13C NMR | 75.5 MHz | not_known | 52.8 (d, J = 3.3 Hz), 79.9 (d, J = 18.3 Hz), 85.6 (d, J = 186.4 Hz), 118.5, 121.9, 124.4, 124.6, 127.0, 127.1, 127.7, 128.3, 129.1, 129.2, 132.9, 133.2, 134.8, 137.8, 153.6 | null | [(52.8, 'd', 3.3), (79.9, 'd', 18.3), (85.6, 'd', 186.4), (118.5, None, None), (121.9, None, None), (124.4, None, None), (124.6, None, None), (127.0, None, None), (127.1, None, None), (127.7, None, None), (128.3, None, None), (129.1, None, None), (129.2, None, None), (132.9, None, None), (133.2, None, None), (134.8, No... | 20 | 18 | 18 |
10.1002_anie.201207304 | O=C1OC(CF)(c2ccc3ccccc3c2)CN1c1ccccc1 | 14 | 14 | [0.42804762 0.12753907 0.5882203 0.1951172 ] | [0.14249844 0.21679689 0.85333365 0.29414063] | 19F NMR | 282 MHz | CDCl3 | -223.8 (t, J = 47.1 Hz, 1F) | null | [(-223.8, 't', 47.1)] | 1 | 1 | 1 |
10.1002_anie.201207304 | c1(CCC2(CF)CN(c3ccccc3)C(=O)O2)ccccc1 | 15 | 15 | [0.4385417 0.14414063 0.57662157 0.18984376] | [0.14305075 0.21015626 0.85388599 0.27265626] | 1H NMR | 300 MHz | CDCl3 | 2.02-2.22 (m, 2H), 2.82 (t, J = 8.4 Hz, 2H), 3.80 (dd, J = 9.0, 1.8 Hz, 1H), 4.04 (dd, J = 9.0, 0.9 Hz, 1H), 4.49 (ddd, J = 47.1, 30.0, 9.9 Hz, 2H), 7.13-7.31 (m, 6H), 7.37 (d, J = 8.4 Hz, 1H), 7.39 (d, J = 7.5 Hz, 1H), 7.53 (s, 1H), 7.55 (s, 1H) | null | [('m', [], '2H', 2.22, 2.02), ('t', ['8.4Hz'], '2H', 2.82, 2.82), ('dd', ['9.0Hz', '1.8Hz'], '1H', 3.8, 3.8), ('dd', ['9.0Hz', '0.9Hz'], '1H', 4.04, 4.04), ('ddd', ['47.1Hz', '30.0Hz', '9.9Hz'], '2H', 4.49, 4.49), ('m', [], '6H', 7.31, 7.13), ('d', ['8.4Hz'], '1H', 7.37, 7.37), ('d', ['7.5Hz'], '1H', 7.39, 7.39), ('s',... | 18 | 10 | 18 |
10.1002_anie.201207304 | c1(CCC2(CF)CN(c3ccccc3)C(=O)O2)ccccc1 | 15 | 15 | [0.4385417 0.14414063 0.57662157 0.18984376] | [0.14305075 0.21015626 0.85388599 0.27265626] | 13C NMR | 75.5 MHz | not_known | 28.7, 37.0 (d, J = 2.7 Hz), 50.6 (d, J = 4.4 Hz), 78.2 (d, J = 18.8 Hz), 84.3 (d, J = 179.8 Hz), 118.3, 124.3, 126.5, 128.2, 128.7, 129.1, 137.9, 140.1, 153.8 | null | [(28.7, None, None), (37.0, 'd', 2.7), (50.6, 'd', 4.4), (78.2, 'd', 18.8), (84.3, 'd', 179.8), (118.3, None, None), (124.3, None, None), (126.5, None, None), (128.2, None, None), (128.7, None, None), (129.1, None, None), (137.9, None, None), (140.1, None, None), (153.8, None, None)] | 18 | 14 | 14 |
10.1002_anie.201207304 | c1(CCC2(CF)CN(c3ccccc3)C(=O)O2)ccccc1 | 15 | 15 | [0.4385417 0.14414063 0.57662157 0.18984376] | [0.14305075 0.21015626 0.85388599 0.27265626] | 19F NMR | 282 MHz | CDCl3 | -230.8 (t, J = 46.2 Hz, 1F) | null | [(-230.8, 't', 46.2)] | 1 | 1 | 1 |
10.1002_anie.201207304 | Cc1ccc(N2CC(c3ccccc3)(CF)OC2=O)cc1 | 15 | 15 | [0.41203035 0.56132815 0.60423754 0.62070318] | [0.14360308 0.63828131 0.85278131 0.70078131] | 1H NMR | 300 MHz | CDCl3 | 2.32 (s, 3H), 4.17 (dd, J = 8.6, 2.3 Hz, 1H), 4.50 (d, J = 9.9 Hz, 1H), 4.59 (ddd, J = 47.1, 26.4, 10.2 Hz, 2H), 7.17 (d, J = 8.7 Hz, 2H), 7.41-7.49 (m, 7H) | null | [('s', [], '3H', 2.32, 2.32), ('dd', ['8.6Hz', '2.3Hz'], '1H', 4.17, 4.17), ('d', ['9.9Hz'], '1H', 4.5, 4.5), ('ddd', ['47.1Hz', '26.4Hz', '10.2Hz'], '2H', 4.59, 4.59), ('d', ['8.7Hz'], '2H', 7.17, 7.17), ('m', [], '7H', 7.49, 7.41)] | 16 | 8 | 16 |
10.1002_anie.201207304 | Cc1ccc(N2CC(c3ccccc3)(CF)OC2=O)cc1 | 15 | 15 | [0.41203035 0.56132815 0.60423754 0.62070318] | [0.14360308 0.63828131 0.85278131 0.70078131] | 13C NMR | 75.5 MHz | not_known | 20.7, 53.0 (d, J = 3.3 Hz), 79.7 (d, J = 18.2 Hz), 85.6 (d, J = 185.9 Hz), 118.6, 124.8, 129.0, 129.1, 129.6, 134.0, 135.3, 137.7, 153.6 | null | [(20.7, None, None), (53.0, 'd', 3.3), (79.7, 'd', 18.2), (85.6, 'd', 185.9), (118.6, None, None), (124.8, None, None), (129.0, None, None), (129.1, None, None), (129.6, None, None), (134.0, None, None), (135.3, None, None), (137.7, None, None), (153.6, None, None)] | 17 | 13 | 13 |
10.1002_anie.201207304 | Cc1ccc(N2CC(c3ccccc3)(CF)OC2=O)cc1 | 15 | 15 | [0.41203035 0.56132815 0.60423754 0.62070318] | [0.14360308 0.63828131 0.85278131 0.70078131] | 19F NMR | 282 MHz | CDCl3 | -223.9 (t, J = 47.1 Hz, 1F) | null | [(-223.9, 't', 47.1)] | 1 | 1 | 1 |
10.1002_anie.201207304 | O=C1OC(c2ccccc2)(CF)CN1c1cccc([N+](=O)[O-])c1 | 16 | 16 | [0.41423964 0.63515626 0.60202828 0.69531257] | [0.14360308 0.7128907 0.85278131 0.7910157 ] | 1H NMR | 300 MHz | CDCl3 | 4.27 (dd, J = 8.7, 2.3 Hz, 1H), 4.61 (d, J = 8.4 Hz, 1H), 4.63 (ddd, J = 47.7, 23.7, 10.5 Hz, 2H), 7.42-7.60 (m, 6H), 8.01 (d, J = 7.5 Hz, 1H), 8.02-8.22 (m, 2H) | null | [('dd', ['8.7Hz', '2.3Hz'], '1H', 4.27, 4.27), ('d', ['8.4Hz'], '1H', 4.61, 4.61), ('ddd', ['47.7Hz', '23.7Hz', '10.5Hz'], '2H', 4.63, 4.63), ('m', [], '6H', 7.6, 7.42), ('d', ['7.5Hz'], '1H', 8.01, 8.01), ('m', [], '2H', 8.22, 8.02)] | 13 | 9 | 13 |
10.1002_anie.201207304 | O=C1OC(c2ccccc2)(CF)CN1c1cccc([N+](=O)[O-])c1 | 16 | 16 | [0.41423964 0.63515626 0.60202828 0.69531257] | [0.14360308 0.7128907 0.85278131 0.7910157 ] | 13C NMR | 75.5 MHz | not_known | 52.6 (d, J = 3.3 Hz), 80.4 (d, J = 18.3 Hz), 85.6 (d, J = 186.5 Hz), 112.3, 118.7, 123.9, 124.7, 129.2, 129.4, 130.0, 136.9 (d, J = 4.4 Hz), 139.0, 148.5, 153.1 | null | [(52.6, 'd', 3.3), (80.4, 'd', 18.3), (85.6, 'd', 186.5), (112.3, None, None), (118.7, None, None), (123.9, None, None), (124.7, None, None), (129.2, None, None), (129.4, None, None), (130.0, None, None), (136.9, 'd', 4.4), (139.0, None, None), (148.5, None, None), (153.1, None, None)] | 16 | 14 | 14 |
10.1002_anie.201207304 | O=C1OC(c2ccccc2)(CF)CN1c1cccc([N+](=O)[O-])c1 | 16 | 16 | [0.41423964 0.63515626 0.60202828 0.69531257] | [0.14360308 0.7128907 0.85278131 0.7910157 ] | 19F NMR | 282 MHz | CDCl3 | -223.5 (t, J = 47.1 Hz, 1F) | null | [(-223.5, 't', 47.1)] | 1 | 1 | 1 |
10.1002_anie.201207304 | O=C1N(C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)CC(CF)(C2C=CC=CC=2)O1 | 17 | 17 | [0.41534426 0.23964845 0.59981898 0.32207034] | [0.14249844 0.33359377 0.85278131 0.41210941] | 1H NMR | 300 MHz | CDCl3 | 4.25 (dd, J = 8.4, 2.1 Hz, 1H), 4.61 (d, J = 8.1 Hz, 1H), 4.63 (ddd, J = 47.1, 23.7, 10.5 Hz, 2H), 7.44-7.50 (m, 5H), 7.65 (s, 1H), 8.07 (s, 2H) | null | [('dd', ['8.4Hz', '2.1Hz'], '1H', 4.25, 4.25), ('d', ['8.1Hz'], '1H', 4.61, 4.61), ('ddd', ['47.1Hz', '23.7Hz', '10.5Hz'], '2H', 4.63, 4.63), ('m', [], '5H', 7.5, 7.44), ('s', [], '1H', 7.65, 7.65), ('s', [], '2H', 8.07, 8.07)] | 12 | 7 | 12 |
10.1002_anie.201207304 | O=C1N(C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)CC(CF)(C2C=CC=CC=2)O1 | 17 | 17 | [0.41534426 0.23964845 0.59981898 0.32207034] | [0.14249844 0.33359377 0.85278131 0.41210941] | 13C NMR | 75.5 MHz | not_known | 52.5 (d, J = 3.9 Hz), 80.5 (d, J = 18.3 Hz), 85.6 (d, J = 186.4 Hz), 117.4 (q, J = 3.3 Hz), 117.7 (d, J = 3.3 Hz), 123.0 (q, J = 272.8 Hz), 124.7, 129.3, 129.5, 132.6 (q, J = 33.2 Hz), 136.7 (d, J = 4.5 Hz), 139.4, 153.0 | null | [(52.5, 'd', 3.9), (80.5, 'd', 18.3), (85.6, 'd', 186.4), (117.4, 'q', 3.3), (117.7, 'd', 3.3), (123.0, 'q', 272.8), (124.7, None, None), (129.3, None, None), (129.5, None, None), (132.6, 'q', 33.2), (136.7, 'd', 4.5), (139.4, None, None), (153.0, None, None)] | 18 | 13 | 13 |
10.1002_anie.201207304 | O=C1N(C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)CC(CF)(C2C=CC=CC=2)O1 | 17 | 17 | [0.41534426 0.23964845 0.59981898 0.32207034] | [0.14249844 0.33359377 0.85278131 0.41210941] | 19F NMR | 282 MHz | CDCl3 | -63.5 (s, 6F),-223.5 (t, J = 47.1 Hz, 1F) | null | [(-63.5, 's', None), (-223.5, 't', 47.1)] | 7 | 2 | 2 |
10.1002_anie.201207304 | Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)(CF)OC2=O)cc1 | 17 | 17 | [0.44793112 0.62109375 0.56778444 0.68515631] | [0.14249844 0.68984376 0.85664758 0.86328132] | 1H NMR | 300 MHz | CDCl3 | 2.45 (s, 3H), 4.21 (dd, J = 9.2, 2.3 Hz, 1H), 4.46 (ddd, J = 47.1, 17.7, 10.5 Hz, 2H), 4.54 (d, J = 8.7 Hz, 1H), 7.30-7.43 (m, 7H), 7.91 (d, J = 8.1 Hz, 2H) | null | [('s', [], '3H', 2.45, 2.45), ('dd', ['9.2Hz', '2.3Hz'], '1H', 4.21, 4.21), ('ddd', ['47.1Hz', '17.7Hz', '10.5Hz'], '2H', 4.46, 4.46), ('d', ['8.7Hz'], '1H', 4.54, 4.54), ('m', [], '7H', 7.43, 7.3), ('d', ['8.1Hz'], '2H', 7.91, 7.91)] | 16 | 8 | 16 |
10.1002_anie.201207304 | Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)(CF)OC2=O)cc1 | 17 | 17 | [0.44793112 0.62109375 0.56778444 0.68515631] | [0.14249844 0.68984376 0.85664758 0.86328132] | 13C NMR | 75.5 MHz | not_known | 21.7, 51.6, 81.5 (d, J = 18.3 Hz), 85.4 (d, J = 187.0 Hz), 124.7, 128.2, 129.2, 129.5, 129.9, 134.0, 136.0, 145.8, 150.5 | null | [(21.7, None, None), (51.6, None, None), (81.5, 'd', 18.3), (85.4, 'd', 187.0), (124.7, None, None), (128.2, None, None), (129.2, None, None), (129.5, None, None), (129.9, None, None), (134.0, None, None), (136.0, None, None), (145.8, None, None), (150.5, None, None)] | 17 | 13 | 13 |
10.1002_anie.201207304 | Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)(CF)OC2=O)cc1 | 17 | 17 | [0.44793112 0.62109375 0.56778444 0.68515631] | [0.14249844 0.68984376 0.85664758 0.86328132] | 19F NMR | 282 MHz | CDCl3 | -223.7 (t, J = 47.1 Hz, 1F) | null | [(-223.7, 't', 47.1)] | 1 | 1 | 1 |
10.1002_anie.201207304 | O=C1OC(CF)(c2cc(Cl)cc(Cl)c2)CN1c1cccc([N+](=O)[O-])c1 | 18 | 18 | [0.3965654 0.52968751 0.61749319 0.61562501] | [0.14249844 0.63320314 0.85388599 0.71132814] | 1H NMR | 300 MHz | CDCl3 | 4.23 (dd, J = 8.7, 2.1 Hz, 1H), 4.60 (d, J = 8.4 Hz, 1H), 4.63 (ddd, J = 46.2, 21.9, 10.5 Hz, 2H), 7.40-7.44 (m, 3H), 7.59 (dd, J = 8.1, 8.1 Hz, 1H), 8.03 (dd, J = 7.8, 0.9 Hz, 1H), 8.16-8.23 (m, 2H) | null | [('dd', ['8.7Hz', '2.1Hz'], '1H', 4.23, 4.23), ('d', ['8.4Hz'], '1H', 4.6, 4.6), ('ddd', ['46.2Hz', '21.9Hz', '10.5Hz'], '2H', 4.63, 4.63), ('m', [], '3H', 7.44, 7.4), ('dd', ['8.1Hz', '8.1Hz'], '1H', 7.59, 7.59), ('dd', ['7.8Hz', '0.9Hz'], '1H', 8.03, 8.03), ('m', [], '2H', 8.23, 8.16)] | 11 | 8 | 11 |
10.1002_anie.201207304 | O=C1OC(CF)(c2cc(Cl)cc(Cl)c2)CN1c1cccc([N+](=O)[O-])c1 | 18 | 18 | [0.3965654 0.52968751 0.61749319 0.61562501] | [0.14249844 0.63320314 0.85388599 0.71132814] | 13C NMR | 75.5 MHz | not_known | 53.0 (d, J = 4.6 Hz), 80.6 (d, J = 18.3 Hz), 86.4 (d, J = 181.5 Hz), 113.4, 119.1, 124.6, 125.2, 129.6, 131.0, 136.1, 140.3, 142.3, 142.8, 149.5, 153.6 | null | [(53.0, 'd', 4.6), (80.6, 'd', 18.3), (86.4, 'd', 181.5), (113.4, None, None), (119.1, None, None), (124.6, None, None), (125.2, None, None), (129.6, None, None), (131.0, None, None), (136.1, None, None), (140.3, None, None), (142.3, None, None), (142.8, None, None), (149.5, None, None), (153.6, None, None)] | 16 | 14 | 15 |
10.1002_anie.201207304 | O=C1OC(CF)(c2cc(Cl)cc(Cl)c2)CN1c1cccc([N+](=O)[O-])c1 | 18 | 18 | [0.3965654 0.52968751 0.61749319 0.61562501] | [0.14249844 0.63320314 0.85388599 0.71132814] | 19F NMR | 282 MHz | CDCl3 | -224.4 (t, J = 46.2 Hz, 1F) | null | [(-224.4, 't', 46.2)] | 1 | 1 | 1 |
10.1002_anie.201207304 | Nc1cccc(N2CC(CF)(c3cc(Cl)cc(Cl)c3)OC2=O)c1 | 19 | 19 | [0.39601308 0.42421876 0.61749319 0.51015626] | [0.14415539 0.52578126 0.85333365 0.66953131] | 1H NMR | 300 MHz | CDCl3 | 3.78 (br, 2H), 4.09 (dd, J = 9.0, 2.4 Hz, 1H), 4.46 (d, J = 8.1 Hz, 1H), 4.57 (ddd, J = 45.9, 26.7, 9.9 Hz, 2H), 6.49 (dd, J = 8.2, 1.2 Hz, 1H), 6.68 (dd, J = 8.7, 1.2 Hz, 1H), 7.11-7.14 (m, 2H), 7.38-7.42 (m, 3H) | null | [('br', [], '2H', 3.78, 3.78), ('dd', ['9.0Hz', '2.4Hz'], '1H', 4.09, 4.09), ('d', ['8.1Hz'], '1H', 4.46, 4.46), ('ddd', ['45.9Hz', '26.7Hz', '9.9Hz'], '2H', 4.57, 4.57), ('dd', ['8.2Hz', '1.2Hz'], '1H', 6.49, 6.49), ('dd', ['8.7Hz', '1.2Hz'], '1H', 6.68, 6.68), ('m', [], '2H', 7.14, 7.11), ('m', [], '3H', 7.42, 7.38)] | 13 | 9 | 13 |
10.1002_anie.201207304 | Nc1cccc(N2CC(CF)(c3cc(Cl)cc(Cl)c3)OC2=O)c1 | 19 | 19 | [0.39601308 0.42421876 0.61749319 0.51015626] | [0.14415539 0.52578126 0.85333365 0.66953131] | 13C NMR | 75.5 MHz | CDCl3 | 52.8 (d, J = 3.9 Hz), 78.5 (d, J = 19.3 Hz), 85.0 (d, J = 187.0 Hz), 105.3, 108.1, 111.5, 123.7, 129.4, 129.9, 136.0, 138.4, 141.3, 147.4, 152.8 | null | [(52.8, 'd', 3.9), (78.5, 'd', 19.3), (85.0, 'd', 187.0), (105.3, None, None), (108.1, None, None), (111.5, None, None), (123.7, None, None), (129.4, None, None), (129.9, None, None), (136.0, None, None), (138.4, None, None), (141.3, None, None), (147.4, None, None), (152.8, None, None)] | 16 | 14 | 14 |
10.1002_anie.201207304 | Nc1cccc(N2CC(CF)(c3cc(Cl)cc(Cl)c3)OC2=O)c1 | 19 | 19 | [0.39601308 0.42421876 0.61749319 0.51015626] | [0.14415539 0.52578126 0.85333365 0.66953131] | 19F NMR | 282 MHz | CDCl3 | -224.7 (t, J = 47.4 Hz, 1F) | null | [(-224.7, 't', 47.4)] | 1 | 1 | 1 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)O)c2cn(C)c3ccccc23)c2ccccc21 | 8 | 8 | [0.59760972 0.19775392 0.75446843 0.28203126] | [0.11819637 0.32265626 0.87818797 0.47343753] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 7.9 Hz, 2H), 7.30 (d, J = 8.1 Hz, 2H), 7.23 (t, J = 7.5 Hz, 2H), 7.08 (t, J = 7.4 Hz, 2H), 6.91 (s, 2H), 4.57 (t, J = 7.3 Hz, 1H), 3.74 (s, 6H), 2.59 (q, J = 7.3 Hz, 2H), 2.50 (t, J = 7.0 Hz, 2H) | null | [('d', ['7.9Hz'], '2H', 7.66, 7.66), ('d', ['8.1Hz'], '2H', 7.3, 7.3), ('t', ['7.5Hz'], '2H', 7.23, 7.23), ('t', ['7.4Hz'], '2H', 7.08, 7.08), ('s', [], '2H', 6.91, 6.91), ('t', ['7.3Hz'], '1H', 4.57, 4.57), ('s', [], '6H', 3.74, 3.74), ('q', ['7.3Hz'], '2H', 2.59, 2.59), ('t', ['7.0Hz'], '2H', 2.5, 2.5)] | 22 | 10 | 21 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)O)c2cn(C)c3ccccc23)c2ccccc21 | 8 | 8 | [0.59760972 0.19775392 0.75446843 0.28203126] | [0.11819637 0.32265626 0.87818797 0.47343753] | 13C NMR | 100 MHz | CDCl3 | 180.3, 137.4, 127.4, 126.5, 121.5, 119.8, 118.7, 117.9, 109.3, 33.4, 32.9, 32.8, 30.9 | null | [(180.3, None, None), (137.4, None, None), (127.4, None, None), (126.5, None, None), (121.5, None, None), (119.8, None, None), (118.7, None, None), (117.9, None, None), (109.3, None, None), (33.4, None, None), (32.9, None, None), (32.8, None, None), (30.9, None, None)] | 22 | 13 | 13 |
10.1021_jacs.9b04142 | Cn1cc(C(C)(CC(=O)Nc2ccccc2)c2cn(C)c3ccccc23)c2ccccc21 | 15 | 15 | [0.13476596 0.63125001 0.26345641 0.70312507] | [0.11819637 0.35781251 0.87929265 0.46328126] | 1H NMR | 600 MHz | CD2Cl2 | 7.59 (d, J = 7.9 Hz, 2H), 7.44 (d, J = 7.9 Hz, 2H), 7.29 (d, J = 8.0 Hz, 4H), 7.22-7.13 (m, 3H), 7.09 (t, J = 7.4 Hz, 1H), 7.02 (t, J = 7.5 Hz, 2H), 6.95 (s, 2H), 4.53 (t, J = 7.7 Hz, 1H), 3.70 (s, 6H), 2.60 (q, J = 7.6 Hz, 2H), 2.39 (t, J = 7.4 Hz, 2H) | null | [('d', ['7.9Hz'], '2H', 7.59, 7.59), ('d', ['7.9Hz'], '2H', 7.44, 7.44), ('d', ['8.0Hz'], '4H', 7.29, 7.29), ('m', [], '3H', 7.22, 7.13), ('t', ['7.4Hz'], '1H', 7.09, 7.09), ('t', ['7.5Hz'], '2H', 7.02, 7.02), ('s', [], '2H', 6.95, 6.95), ('t', ['7.7Hz'], '1H', 4.53, 4.53), ('s', [], '6H', 3.7, 3.7), ('q', ['7.6Hz'], '... | 27 | 12 | 27 |
10.1021_jacs.9b04142 | Cn1cc(C(C)(CC(=O)Nc2ccccc2)c2cn(C)c3ccccc23)c2ccccc21 | 15 | 15 | [0.13476596 0.63125001 0.26345641 0.70312507] | [0.11819637 0.35781251 0.87929265 0.46328126] | 13C NMR | 150 MHz | CD2Cl2 | 171.9, 138.9, 137.9, 129.4, 128.0, 126.9, 124.4, 121.9, 120.2, 120.0, 119.1, 118.6, 109.8, 36.7, 33.8, 33.1, 32.0 | null | [(171.9, None, None), (138.9, None, None), (137.9, None, None), (129.4, None, None), (128.0, None, None), (126.9, None, None), (124.4, None, None), (121.9, None, None), (120.2, None, None), (120.0, None, None), (119.1, None, None), (118.6, None, None), (109.8, None, None), (36.7, None, None), (33.8, None, None), (33.1,... | 28 | 17 | 17 |
10.1021_jacs.9b04142 | O(C)C(=O)CC(C)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 16 | 16 | [0.68377158 0.13203126 0.82737464 0.22539064] | [0.11764406 0.55781254 0.87929265 0.66250001] | 1H NMR | 600 MHz | CD2Cl2 | 7.56 (dd, J = 7.9, 0.9 Hz, 2H), 7.28 (dd, J = 8.3, 1.0 Hz, 2H), 7.16 (ddd, J = 8.1, 6.9, 1.1 Hz, 2H), 7.00 (ddd, J = 7.9, 7.0, 0.9 Hz, 2H), 6.95 (s, 2H), 4.48 (t, J = 7.6 Hz, 1H), 3.73 (s, 6H), 3.61 (s, 3H), 2.51 (q, J = 7.6 Hz, 2H), 2.40 (t, J = 7.5 Hz, 2H) | null | [('dd', ['7.9Hz', '0.9Hz'], '2H', 7.56, 7.56), ('dd', ['8.3Hz', '1.0Hz'], '2H', 7.28, 7.28), ('ddd', ['8.1Hz', '6.9Hz', '1.1Hz'], '2H', 7.16, 7.16), ('ddd', ['7.9Hz', '7.0Hz', '0.9Hz'], '2H', 7.0, 7.0), ('s', [], '2H', 6.95, 6.95), ('t', ['7.6Hz'], '1H', 4.48, 4.48), ('s', [], '6H', 3.73, 3.73), ('s', [], '3H', 3.61, 3... | 24 | 9 | 24 |
10.1021_jacs.9b04142 | O(C)C(=O)CC(C)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 16 | 16 | [0.68377158 0.13203126 0.82737464 0.22539064] | [0.11764406 0.55781254 0.87929265 0.66250001] | 13C NMR | 150 MHz | CD2Cl2 | 174.6, 137.9, 127.9, 126.9, 121.9, 120.0, 119.0, 118.5, 109.7, 51.8, 33.8, 33.2, 33.1, 31.5 | null | [(174.6, None, None), (137.9, None, None), (127.9, None, None), (126.9, None, None), (121.9, None, None), (120.0, None, None), (119.0, None, None), (118.5, None, None), (109.7, None, None), (51.8, None, None), (33.8, None, None), (33.2, None, None), (33.1, None, None), (31.5, None, None)] | 23 | 14 | 14 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 18 | 18 | [0.37447262 0.14589844 0.62191175 0.24472658] | [0.11764406 0.31132815 0.87321712 0.37070315] | 1H NMR | 600 MHz | CD2Cl2 | 9.70 (s, 1H), 8.81 (d, J = 7.5 Hz, 1H), 8.76 (d, J = 4.2 Hz, 1H), 8.18 (d, J = 7.7 Hz, 1H), 7.65 (d, J = 8.0 Hz, 2H), 7.56 (t, J = 7.9 Hz, 1H), 7.53 (d, J = 8.2 Hz, 1H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.30 (d, J = 8.2 Hz, 2H), 7.19 (t, J = 7.6 Hz, 2H), 7.07-7.00 (m, 4H), 4.62 (t, J = 7.6 Hz, 1H), 3.73 (s, 6H), 2.75 (q... | null | [('s', [], '1H', 9.7, 9.7), ('d', ['7.5Hz'], '1H', 8.81, 8.81), ('d', ['4.2Hz'], '1H', 8.76, 8.76), ('d', ['7.7Hz'], '1H', 8.18, 8.18), ('d', ['8.0Hz'], '2H', 7.65, 7.65), ('t', ['7.9Hz'], '1H', 7.56, 7.56), ('d', ['8.2Hz'], '1H', 7.53, 7.53), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('d', ['8.2Hz'], '2H', 7.3, 7.... | 28 | 16 | 28 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 18 | 18 | [0.37447262 0.14589844 0.62191175 0.24472658] | [0.11764406 0.31132815 0.87321712 0.37070315] | 13C NMR | 150 MHz | CD2Cl2 | 172.2, 148.7, 138.9, 138.0, 136.9, 135.4, 128.6, 128.00, 127.8, 127.0, 122.2, 121.9, 121.7, 120.1, 119.0, 118.6, 116.6, 109.7, 37.1, 34.1, 33.1, 32.0 | null | [(172.2, None, None), (148.7, None, None), (138.9, None, None), (138.0, None, None), (136.9, None, None), (135.4, None, None), (128.6, None, None), (128.0, None, None), (127.8, None, None), (127.0, None, None), (122.2, None, None), (121.9, None, None), (121.7, None, None), (120.1, None, None), (119.0, None, None), (118... | 31 | 22 | 22 |
10.1021_jacs.9b04142 | O=C(CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)Nc1cccc2cccnc12 | 18 | 18 | [0.37447262 0.57460939 0.62135947 0.66132817] | [0.11709173 0.73437507 0.87818797 0.79375003] | 1H NMR | 400 MHz | DMSO-d6 | 10.79 (d, J = 2.4 Hz, 2H), 9.95 (s, 1H), 8.87 (dd, J = 4.2, 1.7 Hz, 1H), 8.63 (dd, J = 7.6, 1.4 Hz, 1H), 8.39 (dd, J = 8.3, 1.7 Hz, 1H), 7.70-7.43 (m, 5H), 7.31 (d, J = 8.1 Hz, 2H), 7.26 (d, J = 2.4 Hz, 2H), 7.00 (ddd, J = 8.1, 6.9, 1.2 Hz, 2H), 6.86 (ddd, J = 8.0, 6.9, 1.0 Hz, 2H), 4.49 (t, J = 6.9 Hz, 1H), 2.65-2.54 ... | null | [('d', ['2.4Hz'], '2H', 10.79, 10.79), ('s', [], '1H', 9.95, 9.95), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.87, 8.87), ('dd', ['7.6Hz', '1.4Hz'], '1H', 8.63, 8.63), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.39, 8.39), ('m', [], '5H', 7.7, 7.43), ('d', ['8.1Hz'], '2H', 7.31, 7.31), ('d', ['2.4Hz'], '2H', 7.26, 7.26), ('ddd', ['8.1H... | 24 | 16 | 24 |
10.1021_jacs.9b04142 | O=C(CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)Nc1cccc2cccnc12 | 18 | 18 | [0.37447262 0.57460939 0.62135947 0.66132817] | [0.11709173 0.73437507 0.87818797 0.79375003] | 13C NMR | 100 MHz | DMSO-d6 | 171.7, 148.7, 138.0, 136.5, 136.5, 134.6, 127.8, 127.0, 126.6, 122.2, 122.0, 121.6, 120.7, 119.0, 118.2, 117.9, 116.5, 111.3, 35.7, 33.1, 30.9 | null | [(171.7, None, None), (148.7, None, None), (138.0, None, None), (136.5, None, None), (136.5, None, None), (134.6, None, None), (127.8, None, None), (127.0, None, None), (126.6, None, None), (122.2, None, None), (122.0, None, None), (121.6, None, None), (120.7, None, None), (119.0, None, None), (118.2, None, None), (117... | 29 | 21 | 21 |
10.1021_jacs.9b04142 | O(C)c1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(OC)cc13)cn2C | 19 | 19 | [0.3650832 0.18769532 0.63185352 0.28691407] | [0.11764406 0.35234378 0.87874031 0.41093753] | 1H NMR | 400 MHz | CD2Cl2 | 9.69 (s, 1H), 8.81 (dd, J = 7.3, 1.8 Hz, 1H), 8.73 (dd, J = 4.3, 1.7 Hz, 1H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.63-7.48 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.17 (d, J = 8.8 Hz, 2H), 7.11 (d, J = 2.4 Hz, 2H), 6.99 (s, 2H), 6.82 (dd, J = 8.9, 2.5 Hz, 2H), 4.52 (t, J = 7.1 Hz, 1H), 3.73 (s, 6H), 3.70 (s, 6H), 2.77-2.... | null | [('s', [], '1H', 9.69, 9.69), ('dd', ['7.3Hz', '1.8Hz'], '1H', 8.81, 8.81), ('dd', ['4.3Hz', '1.7Hz'], '1H', 8.73, 8.73), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.63, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('d', ['8.8Hz'], '2H', 7.17, 7.17), ('d', ['2.4Hz'], '2H', 7.11, 7.11), ('s',... | 32 | 16 | 32 |
10.1021_jacs.9b04142 | O(C)c1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(OC)cc13)cn2C | 19 | 19 | [0.3650832 0.18769532 0.63185352 0.28691407] | [0.11764406 0.35234378 0.87874031 0.41093753] | 13C NMR | 100 MHz | CD2Cl2 | 172.3, 154.0, 148.7, 138.8, 136.8, 135.3, 133.3, 128.5, 128.3, 127.8, 127.6, 122.2, 121.7, 118.0, 116.5, 111.8, 110.4, 102.1, 56.2, 37.1, 33.8, 33.2, 31.8 | null | [(172.3, None, None), (154.0, None, None), (148.7, None, None), (138.8, None, None), (136.8, None, None), (135.3, None, None), (133.3, None, None), (128.5, None, None), (128.3, None, None), (127.8, None, None), (127.6, None, None), (122.2, None, None), (121.7, None, None), (118.0, None, None), (116.5, None, None), (111... | 33 | 23 | 23 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccc(F)cc23)c2cc(F)ccc21 | 19 | 19 | [0.37447262 0.61015628 0.62191175 0.70859381] | [0.11709173 0.77734382 0.87818797 0.86015628] | 1H NMR | 400 MHz | CD2Cl2 | 9.67 (s, 1H), 8.81-8.72 (m, 2H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.59-7.48 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.23 (dd, J = 10.0, 2.5 Hz, 2H), 7.18 (dd, J = 8.9, 4.3 Hz, 2H), 7.09 (s, 2H), 6.90 (td, J = 9.1, 2.5 Hz, 2H), 4.45 (t, J = 7.4 Hz, 1H), 3.71 (s, 6H), 2.75-2.55 (m, 4H) | null | [('s', [], '1H', 9.67, 9.67), ('m', [], '2H', 8.81, 8.72), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.59, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('dd', ['10.0Hz', '2.5Hz'], '2H', 7.23, 7.23), ('dd', ['8.9Hz', '4.3Hz'], '2H', 7.18, 7.18), ('s', [], '2H', 7.09, 7.09), ('td', ['9.1Hz', '... | 26 | 15 | 26 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccc(F)cc23)c2cc(F)ccc21 | 19 | 19 | [0.37447262 0.61015628 0.62191175 0.70859381] | [0.11709173 0.77734382 0.87818797 0.86015628] | 13C NMR | 100 MHz | CD2Cl2 | 172.0, 157.8 (d, J = 232.9 Hz), 148.7, 138.8, 136.8, 135.2, 134.6, 128.8, 128.5, 127.9 (d, J = 9.8 Hz), 127.8, 122.2, 121.8, 118.0 (d, J = 4.9 Hz), 116.5, 110.5 (d, J = 9.9 Hz), 110.0 (d, J = 26.5 Hz), 104.8 (d, J = 23.5 Hz), 36.9, 34.0, 33.4, 31.3 | null | [(172.0, None, None), (157.8, 'd', 232.9), (148.7, None, None), (138.8, None, None), (136.8, None, None), (135.2, None, None), (134.6, None, None), (128.8, None, None), (128.5, None, None), (127.9, 'd', 9.8), (127.8, None, None), (122.2, None, None), (121.8, None, None), (118.0, 'd', 4.9), (116.5, None, None), (110.5, ... | 31 | 22 | 22 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccc(F)cc23)c2cc(F)ccc21 | 19 | 19 | [0.37447262 0.61015628 0.62191175 0.70859381] | [0.11709173 0.77734382 0.87818797 0.86015628] | 19F NMR | 376 MHz | CD2Cl2 | -126.35 | null | [(-126.35, None, None)] | 2 | 1 | 1 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccc(Cl)cc23)c2cc(Cl)ccc21 | 20 | 20 | [0.37171102 0.27734377 0.62412106 0.37578128] | [0.11819637 0.44218753 0.87929265 0.66250001] | 1H NMR | 400 MHz | CD2Cl2 | 9.65 (s, 1H), 8.78 (dd, J = 7.2, 1.8 Hz, 1H), 8.75 (dd, J = 4.3, 1.7 Hz, 1H), 8.16 (dd, J = 8.3, 1.7 Hz, 1H), 7.60-7.47 (m, 4H), 7.44 (dd, J = 8.3, 4.2 Hz, 1H), 7.17 (d, J = 8.7 Hz, 2H), 7.10 (dd, J = 8.7, 2.0 Hz, 2H), 7.05 (s, 2H), 4.49 (t, J = 7.3 Hz, 1H), 3.69 (s, 6H), 2.76-2.50 (m, 4H) | null | [('s', [], '1H', 9.65, 9.65), ('dd', ['7.2Hz', '1.8Hz'], '1H', 8.78, 8.78), ('dd', ['4.3Hz', '1.7Hz'], '1H', 8.75, 8.75), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.16, 8.16), ('m', [], '4H', 7.6, 7.47), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.44, 7.44), ('d', ['8.7Hz'], '2H', 7.17, 7.17), ('dd', ['8.7Hz', '2.0Hz'], '2H', 7.1, 7.1)... | 26 | 15 | 26 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccc(Cl)cc23)c2cc(Cl)ccc21 | 20 | 20 | [0.37171102 0.27734377 0.62412106 0.37578128] | [0.11819637 0.44218753 0.87929265 0.66250001] | 13C NMR | 100 MHz | CD2Cl2 | 171.9, 148.7, 138.7, 136.8, 136.4, 135.2, 128.7, 128.5, 128.5, 127.7, 124.8, 122.2, 122.1, 121.8, 119.3, 117.8, 116.5, 110.9, 36.9, 33.8, 33.3, 31.6 | null | [(171.9, None, None), (148.7, None, None), (138.7, None, None), (136.8, None, None), (136.4, None, None), (135.2, None, None), (128.7, None, None), (128.5, None, None), (128.5, None, None), (127.7, None, None), (124.8, None, None), (122.2, None, None), (122.1, None, None), (121.8, None, None), (119.3, None, None), (117... | 31 | 22 | 22 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21 | 20 | 21 | [0.37171102 0.72578129 0.62412106 0.82578131] | [0.11819637 0.08769531 0.87929265 0.30722658] | 1H NMR | 400 MHz | CD2Cl2 | 9.64 (s, 1H), 8.80-8.71 (m, 2H), 8.16 (dd, J = 8.3, 1.7 Hz, 1H), 7.72 (d, J = 1.9 Hz, 2H), 7.59-7.47 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.22 (dd, J = 8.7, 1.9 Hz, 2H), 7.12 (d, J = 8.7 Hz, 2H), 7.01 (s, 2H), 4.48 (t, J = 7.1 Hz, 1H), 3.68 (s, 6H), 2.75-2.45 (m, 4H) | null | [('s', [], '1H', 9.64, 9.64), ('m', [], '2H', 8.8, 8.71), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.16, 8.16), ('d', ['1.9Hz'], '2H', 7.72, 7.72), ('m', [], '2H', 7.59, 7.47), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('dd', ['8.7Hz', '1.9Hz'], '2H', 7.22, 7.22), ('d', ['8.7Hz'], '2H', 7.12, 7.12), ('s', [], '2H', 7.01, 7... | 26 | 15 | 26 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21 | 20 | 21 | [0.37171102 0.72578129 0.62412106 0.82578131] | [0.11819637 0.08769531 0.87929265 0.30722658] | 13C NMR | 100 MHz | CD2Cl2 | 171.9, 148.7, 138.7, 136.8, 136.6, 135.2, 129.4, 128.5, 128.4, 127.7, 124.6, 122.4, 122.2, 121.8, 117.7, 116.5, 112.5, 111.4, 36.9, 33.8, 33.3, 31.7 | null | [(171.9, None, None), (148.7, None, None), (138.7, None, None), (136.8, None, None), (136.6, None, None), (135.2, None, None), (129.4, None, None), (128.5, None, None), (128.4, None, None), (127.7, None, None), (124.6, None, None), (122.4, None, None), (122.2, None, None), (121.8, None, None), (117.7, None, None), (116... | 31 | 22 | 22 |
10.1021_jacs.9b04142 | Cc1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(C)cc13)cn2C | 21 | 21 | [0.37502496 0.37109379 0.62191175 0.46953128] | [0.1187487 0.53632817 0.87818797 0.75664065] | 1H NMR | 400 MHz | CD2Cl2 | 9.65 (s, 1H), 8.77 (dd, J = 7.0, 2.0 Hz, 1H), 8.73 (dd, J = 4.2, 1.7 Hz, 1H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.58-7.47 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.40 (s, 2H), 7.15 (d, J = 8.3 Hz, 2H), 6.97 (dd, J = 8.3, 1.7 Hz, 2H), 6.94 (s, 2H), 4.52 (t, J = 7.1 Hz, 1H), 3.69 (s, 6H), 2.72-2.56 (m, 4H), 2.35 (s, 6H) | null | [('s', [], '1H', 9.65, 9.65), ('dd', ['7.0Hz', '2.0Hz'], '1H', 8.77, 8.77), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.73, 8.73), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.58, 7.47), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('s', [], '2H', 7.4, 7.4), ('d', ['8.3Hz'], '2H', 7.15, 7.15), ('dd', ['8.3Hz... | 32 | 16 | 32 |
10.1021_jacs.9b04142 | Cc1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(C)cc13)cn2C | 21 | 21 | [0.37502496 0.37109379 0.62191175 0.46953128] | [0.1187487 0.53632817 0.87818797 0.75664065] | 13C NMR | 100 MHz | CD2Cl2 | 172.3, 148.7, 138.8, 136.8, 136.4, 135.4, 128.6, 128.2, 128.1, 127.8, 127.1, 123.5, 122.2, 121.7, 119.6, 118.0, 116.5, 109.4, 37.3, 33.9, 33.1, 32.1, 21.7 | null | [(172.3, None, None), (148.7, None, None), (138.8, None, None), (136.8, None, None), (136.4, None, None), (135.4, None, None), (128.6, None, None), (128.2, None, None), (128.1, None, None), (127.8, None, None), (127.1, None, None), (123.5, None, None), (122.2, None, None), (121.7, None, None), (119.6, None, None), (118... | 33 | 23 | 23 |
10.1021_jacs.9b04142 | C(F)(F)(F)c1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(C(F)(F)F)cc13)cn2C | 22 | 22 | [0.36784479 0.1201172 0.62853958 0.21933594] | [0.11764406 0.28437501 0.87929265 0.52890627] | 1H NMR | 400 MHz | CD2Cl2 | 9.63 (s, 1H), 8.75 (dd, J = 7.1, 1.9 Hz, 1H), 8.70 (dd, J = 4.3, 1.7 Hz, 1H), 8.16 (dd, J = 8.2, 1.7 Hz, 1H), 7.93 (s, 2H), 7.62-7.47 (m, 2H), 7.44 (dd, J = 8.3, 4.2 Hz, 1H), 7.38 (dd, J = 8.7, 1.7 Hz, 2H), 7.33 (d, J = 8.7 Hz, 2H), 7.14 (s, 2H), 4.67 (t, J = 7.5 Hz, 1H), 3.74 (s, 6H), 2.79-2.68 (m, 2H), 2.69-2.61 (m, ... | null | [('s', [], '1H', 9.63, 9.63), ('dd', ['7.1Hz', '1.9Hz'], '1H', 8.75, 8.75), ('dd', ['4.3Hz', '1.7Hz'], '1H', 8.7, 8.7), ('dd', ['8.2Hz', '1.7Hz'], '1H', 8.16, 8.16), ('s', [], '2H', 7.93, 7.93), ('m', [], '2H', 7.62, 7.47), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.44, 7.44), ('dd', ['8.7Hz', '1.7Hz'], '2H', 7.38, 7.38), ('d'... | 26 | 15 | 26 |
10.1021_jacs.9b04142 | C(F)(F)(F)c1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(C(F)(F)F)cc13)cn2C | 22 | 22 | [0.36784479 0.1201172 0.62853958 0.21933594] | [0.11764406 0.28437501 0.87929265 0.52890627] | 13C NMR | 100 MHz | CD2Cl2 | 171.8, 148.7, 139.2, 138.7, 136.8, 135.2, 129.0, 128.5, 127.8, 127.1, 126.2 (q, J = 271.2 Hz), 122.2, 121.8, 121.2 (q, J = 31.5 Hz), 119.3, 118.6 (q, J = 3.4 Hz), 117.6 (q, J = 4.4 Hz), 116.5, 110.2, 36.9, 33.7, 33.4, 31.8 | null | [(171.8, None, None), (148.7, None, None), (139.2, None, None), (138.7, None, None), (136.8, None, None), (135.2, None, None), (129.0, None, None), (128.5, None, None), (127.8, None, None), (127.1, None, None), (126.2, 'q', 271.2), (122.2, None, None), (121.8, None, None), (121.2, 'q', 31.5), (119.3, None, None), (118.... | 33 | 23 | 23 |
10.1021_jacs.9b04142 | C(F)(F)(F)c1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(C(F)(F)F)cc13)cn2C | 22 | 22 | [0.36784479 0.1201172 0.62853958 0.21933594] | [0.11764406 0.28437501 0.87929265 0.52890627] | 19F NMR | 376 MHz | CD2Cl2 | -60.21 | null | [(-60.21, None, None)] | 6 | 1 | 1 |
10.1021_jacs.9b04142 | O(c1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(OC(F)(F)F)cc13)cn2C)C(F)(F)F | 22 | 22 | [0.3623216 0.59179691 0.63461511 0.69179689] | [0.11819637 0.74921879 0.87984499 0.90703128] | 1H NMR | 400 MHz | CD2Cl2 | 9.65 (s, 1H), 8.82-8.69 (m, 2H), 8.18 (dd, J = 8.2, 1.7 Hz, 1H), 7.58-7.47 (m, 2H), 7.49-7.41 (m, 3H), 7.24 (d, J = 8.8 Hz, 2H), 7.11 (s, 2H), 7.03 (dd, J = 8.9, 1.3 Hz, 2H), 4.53 (t, J = 7.3 Hz, 1H), 3.72 (s, 6H), 2.76-2.54 (m, 4H) | null | [('s', [], '1H', 9.65, 9.65), ('m', [], '2H', 8.82, 8.69), ('dd', ['8.2Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.58, 7.47), ('m', [], '3H', 7.49, 7.41), ('d', ['8.8Hz'], '2H', 7.24, 7.24), ('s', [], '2H', 7.11, 7.11), ('dd', ['8.9Hz', '1.3Hz'], '2H', 7.03, 7.03), ('t', ['7.3Hz'], '1H', 4.53, 4.53), ('s', [], ... | 26 | 15 | 26 |
10.1021_jacs.9b04142 | O(c1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(OC(F)(F)F)cc13)cn2C)C(F)(F)F | 22 | 22 | [0.3623216 0.59179691 0.63461511 0.69179689] | [0.11819637 0.74921879 0.87984499 0.90703128] | 13C NMR | 100 MHz | CD2Cl2 | 171.9, 148.7, 142.8 (q, J = 1.9 Hz), 138.8, 136.9, 136.3, 135.2, 129.0, 128.5, 127.8, 127.8, 122.2, 121.8, 121.4 (q, J = 254.7 Hz), 118.5, 116.5, 115.7, 112.5, 110.5, 36.9, 33.9, 33.4, 31.5 | null | [(171.9, None, None), (148.7, None, None), (142.8, 'q', 1.9), (138.8, None, None), (136.9, None, None), (136.3, None, None), (135.2, None, None), (129.0, None, None), (128.5, None, None), (127.8, None, None), (127.8, None, None), (122.2, None, None), (121.8, None, None), (121.4, 'q', 254.7), (118.5, None, None), (116.5... | 33 | 23 | 23 |
10.1021_jacs.9b04142 | O(c1ccc2c(c1)c(C(CCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(OC(F)(F)F)cc13)cn2C)C(F)(F)F | 22 | 22 | [0.3623216 0.59179691 0.63461511 0.69179689] | [0.11819637 0.74921879 0.87984499 0.90703128] | 19F NMR | 376 MHz | CD2Cl2 | -58.46 | null | [(-58.46, None, None)] | 6 | 1 | 1 |
10.1021_jacs.9b04142 | Cc1c(C(CCC(=O)Nc2cccc3cccnc23)c2c(C)n(C)c3ccccc23)c2ccccc2n1C | 23 | 23 | [0.37502496 0.23242189 0.62191175 0.33164065] | [0.11764406 0.39726565 0.87874031 0.45664065] | 1H NMR | 400 MHz | CD2Cl2 | 9.69 (s, 1H), 8.81-8.73 (m, 2H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.76 (d, J = 7.9 Hz, 2H), 7.59-7.48 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.25 (d, J = 8.1 Hz, 2H), 7.10 (ddd, J = 8.2, 7.0, 1.2 Hz, 2H), 7.00 (ddd, J = 8.1, 7.0, 1.1 Hz, 2H), 4.64 (t, J = 8.1 Hz, 1H), 3.60 (s, 6H), 2.99 (q, J = 7.6 Hz, 2H), 2.64 (t, J... | null | [('s', [], '1H', 9.69, 9.69), ('m', [], '2H', 8.81, 8.73), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('d', ['7.9Hz'], '2H', 7.76, 7.76), ('m', [], '2H', 7.59, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('d', ['8.1Hz'], '2H', 7.25, 7.25), ('ddd', ['8.2Hz', '7.0Hz', '1.2Hz'], '2H', 7.1, 7.1), ('ddd', ['8.1H... | 32 | 16 | 32 |
10.1021_jacs.9b04142 | Cc1c(C(CCC(=O)Nc2cccc3cccnc23)c2c(C)n(C)c3ccccc23)c2ccccc2n1C | 23 | 23 | [0.37502496 0.23242189 0.62191175 0.33164065] | [0.11764406 0.39726565 0.87874031 0.45664065] | 13C NMR | 100 MHz | CD2Cl2 | 172.1, 148.7, 138.8, 137.2, 136.8, 135.4, 133.8, 128.5, 127.8, 127.7, 122.2, 121.7, 120.5, 119.9, 119.1, 116.5, 114.0, 109.2, 37.5, 35.6, 31.3, 29.9, 11.2 | null | [(172.1, None, None), (148.7, None, None), (138.8, None, None), (137.2, None, None), (136.8, None, None), (135.4, None, None), (133.8, None, None), (128.5, None, None), (127.8, None, None), (127.7, None, None), (122.2, None, None), (121.7, None, None), (120.5, None, None), (119.9, None, None), (119.1, None, None), (116... | 33 | 23 | 23 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3cc(F)ccc23)c2ccc(F)cc21 | 23 | 23 | [0.36121697 0.67265628 0.63406277 0.78203128] | [0.12040566 0.82109378 0.70475968 0.83515629] | 1H NMR | 400 MHz | CD2Cl2 | 9.65 (s, 1H), 8.88-8.56 (m, 2H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.52 (dt, J = 8.7, 6.4 Hz, 4H), 7.46 (dd, J = 8.3, 4.3 Hz, 1H), 7.00 (s, 2H), 6.94 (dd, J = 10.1, 2.3 Hz, 2H), 6.75 (td, J = 9.1, 2.3 Hz, 2H), 4.53 (t, J = 7.4 Hz, 1H), 3.66 (s, 6H), 2.74-2.52 (m, 4H) | null | [('s', [], '1H', 9.65, 9.65), ('m', [], '2H', 8.88, 8.56), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('dt', ['8.7Hz', '6.4Hz'], '4H', 7.52, 7.52), ('dd', ['8.3Hz', '4.3Hz'], '1H', 7.46, 7.46), ('s', [], '2H', 7.0, 7.0), ('dd', ['10.1Hz', '2.3Hz'], '2H', 6.94, 6.94), ('td', ['9.1Hz', '2.3Hz'], '2H', 6.75, 6.75), ('t... | 26 | 15 | 26 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3cc(F)ccc23)c2ccc(F)cc21 | 23 | 23 | [0.36121697 0.67265628 0.63406277 0.78203128] | [0.12040566 0.82109378 0.70475968 0.83515629] | 13C NMR | 100 MHz | CD2Cl2 | 172.0, 160.3 (d, J = 236.5 Hz), 148.7, 138.8, 137.9 (d, J = 11.9 Hz), 136.9, 135.3, 128.5, 127.8, 127.4 (d, J = 3.6 Hz), 124.5, 122.2, 121.8, 120.9 (d, J = 10.2 Hz), 118.6, 116.5, 107.5 (d, J = 24.5 Hz), 96.0 (d, J = 26.1 Hz), 36.9, 33.9, 33.2, 31.7 | null | [(172.0, None, None), (160.3, 'd', 236.5), (148.7, None, None), (138.8, None, None), (137.9, 'd', 11.9), (136.9, None, None), (135.3, None, None), (128.5, None, None), (127.8, None, None), (127.4, 'd', 3.6), (124.5, None, None), (122.2, None, None), (121.8, None, None), (120.9, 'd', 10.2), (118.6, None, None), (116.5, ... | 31 | 22 | 22 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3cc(F)ccc23)c2ccc(F)cc21 | 23 | 23 | [0.36121697 0.67265628 0.63406277 0.78203128] | [0.12040566 0.82109378 0.70475968 0.83515629] | 19F NMR | 376 MHz | CD2Cl2 | -122.10 | null | [(-122.1, None, None)] | 2 | 1 | 1 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3cc(Cl)ccc23)c2ccc(Cl)cc21 | 24 | 24 | [0.35735072 0.33945315 0.63958597 0.44921879] | [0.11764406 0.50937502 0.87929265 0.70781253] | 1H NMR | 400 MHz | CD2Cl2 | 9.60 (s, 1H), 8.77-8.61 (m, 2H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.58-7.48 (m, 2H), 7.50-7.42 (m, 3H), 7.24 (s, 2H), 6.99 (s, 2H), 6.92 (dd, J = 8.6, 1.8 Hz, 2H), 4.51 (t, J = 7.3 Hz, 1H), 3.66 (s, 6H), 2.72-2.49 (m, 4H) | null | [('s', [], '1H', 9.6, 9.6), ('m', [], '2H', 8.77, 8.61), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.58, 7.48), ('m', [], '3H', 7.5, 7.42), ('s', [], '2H', 7.24, 7.24), ('s', [], '2H', 6.99, 6.99), ('dd', ['8.6Hz', '1.8Hz'], '2H', 6.92, 6.92), ('t', ['7.3Hz'], '1H', 4.51, 4.51), ('s', [], '6H', 3.66... | 26 | 15 | 26 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3cc(Cl)ccc23)c2ccc(Cl)cc21 | 24 | 24 | [0.35735072 0.33945315 0.63958597 0.44921879] | [0.11764406 0.50937502 0.87929265 0.70781253] | 13C NMR | 100 MHz | CD2Cl2 | 172.0, 148.7, 138.7, 138.3, 136.9, 135.2, 128.5, 127.8, 127.8, 127.8, 126.5, 122.2, 121.8, 121.0, 119.6, 118.6, 116.5, 109.8, 36.9, 33.8, 33.2, 31.7 | null | [(172.0, None, None), (148.7, None, None), (138.7, None, None), (138.3, None, None), (136.9, None, None), (135.2, None, None), (128.5, None, None), (127.8, None, None), (127.8, None, None), (127.8, None, None), (126.5, None, None), (122.2, None, None), (121.8, None, None), (121.0, None, None), (119.6, None, None), (118... | 31 | 22 | 22 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3cc(Br)ccc23)c2ccc(Br)cc21 | 25 | 25 | [0.3567984 0.11464844 0.63958597 0.22441407] | [0.11709173 0.26328127 0.71856766 0.27695315] | 1H NMR | 400 MHz | CD2Cl2 | 9.60 (s, 1H), 8.76-8.66 (m, 2H), 8.19 (dd, J = 8.3, 1.7 Hz, 1H), 7.58-7.48 (m, 2H), 7.47 (dd, J = 8.3, 4.2 Hz, 1H), 7.45-7.37 (m, 4H), 7.04 (dd, J = 8.4, 1.8 Hz, 2H), 6.97 (d, J = 0.8 Hz, 2H), 4.51 (t, J = 7.3 Hz, 1H), 3.66 (s, 6H), 2.69-2.61 (m, 2H), 2.61-2.55 (m, 2H) | null | [('s', [], '1H', 9.6, 9.6), ('m', [], '2H', 8.76, 8.66), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 7.58, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.47, 7.47), ('m', [], '4H', 7.45, 7.37), ('dd', ['8.4Hz', '1.8Hz'], '2H', 7.04, 7.04), ('d', ['0.8Hz'], '2H', 6.97, 6.97), ('t', ['7.3Hz'], '1H', 4.51, 4.... | 26 | 15 | 26 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3cc(Br)ccc23)c2ccc(Br)cc21 | 25 | 25 | [0.3567984 0.11464844 0.63958597 0.22441407] | [0.11709173 0.26328127 0.71856766 0.27695315] | 13C NMR | 100 MHz | CD2Cl2 | 171.9, 148.7, 138.7, 138.7, 136.9, 135.2, 128.5, 127.8, 126.7, 122.2, 122.2, 121.8, 121.4, 118.6, 116.5, 115.5, 112.8, 36.9, 33.8, 33.3, 31.7 | null | [(171.9, None, None), (148.7, None, None), (138.7, None, None), (138.7, None, None), (136.9, None, None), (135.2, None, None), (128.5, None, None), (127.8, None, None), (126.7, None, None), (122.2, None, None), (122.2, None, None), (121.8, None, None), (121.4, None, None), (118.6, None, None), (116.5, None, None), (115... | 31 | 22 | 21 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ncccc23)c2cccnc21 | 25 | 25 | [0.37447262 0.58984379 0.62135947 0.69140632] | [0.11819637 0.73476564 0.76993339 0.74882815] | 1H NMR | 400 MHz | CD2Cl2 | 9.67 (s, 1H), 8.79-8.71 (m, 2H), 8.23 (dd, J = 4.7, 1.6 Hz, 2H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.83 (dd, J = 7.9, 1.6 Hz, 2H), 7.58-7.47 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.15 (s, 2H), 6.91 (dd, J = 7.9, 4.7 Hz, 2H), 4.54 (t, J = 7.5 Hz, 1H), 3.81 (s, 6H), 2.69 (q, J = 7.4, 6.6 Hz, 2H), 2.61 (t, J = 6.6 Hz, 2H... | null | [('s', [], '1H', 9.67, 9.67), ('m', [], '2H', 8.79, 8.71), ('dd', ['4.7Hz', '1.6Hz'], '2H', 8.23, 8.23), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('dd', ['7.9Hz', '1.6Hz'], '2H', 7.83, 7.83), ('m', [], '2H', 7.58, 7.47), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('s', [], '2H', 7.15, 7.15), ('dd', ['7.9Hz', '4... | 26 | 15 | 26 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ncccc23)c2cccnc21 | 25 | 25 | [0.37447262 0.58984379 0.62135947 0.69140632] | [0.11819637 0.73476564 0.76993339 0.74882815] | 13C NMR | 100 MHz | CD2Cl2 | 171.9, 148.9, 148.7, 143.2, 138.8, 136.9, 135.2, 128.5, 128.0, 127.8, 126.9, 122.2, 121.8, 119.9, 116.5, 116.5, 115.3, 36.7, 34.4, 31.4, 31.3 | null | [(171.9, None, None), (148.9, None, None), (148.7, None, None), (143.2, None, None), (138.8, None, None), (136.9, None, None), (135.2, None, None), (128.5, None, None), (128.0, None, None), (127.8, None, None), (126.9, None, None), (122.2, None, None), (121.8, None, None), (119.9, None, None), (116.5, None, None), (116... | 29 | 21 | 21 |
10.1021_jacs.9b04142 | CN(C)c1ccc(C(CCC(=O)Nc2cccc3cccnc23)c2ccc(N(C)C)cc2)cc1 | 26 | 26 | [0.36674017 0.21914064 0.62853958 0.3433594 ] | [0.11764406 0.39765626 0.87874031 0.47890626] | 1H NMR | 600 MHz | CDCl3 | 9.69 (s, 1H), 8.85-8.70 (m, 2H), 8.14 (dd, J = 8.2, 1.8 Hz, 1H), 7.53 (t, J = 8.0 Hz, 1H), 7.48 (d, J = 8.2 Hz, 1H), 7.44 (dd, J = 8.4, 4.2 Hz, 1H), 7.16 (d, J = 8.1 Hz, 4H), 6.69 (d, J = 8.2 Hz, 4H), 3.88 (t, J = 6.9 Hz, 1H), 2.89 (s, 12H), 2.55-2.49 (m, 4H) | null | [('s', [], '1H', 9.69, 9.69), ('m', [], '2H', 8.85, 8.7), ('dd', ['8.2Hz', '1.8Hz'], '1H', 8.14, 8.14), ('t', ['8.0Hz'], '1H', 7.53, 7.53), ('d', ['8.2Hz'], '1H', 7.48, 7.48), ('dd', ['8.4Hz', '4.2Hz'], '1H', 7.44, 7.44), ('d', ['8.1Hz'], '4H', 7.16, 7.16), ('d', ['8.2Hz'], '4H', 6.69, 6.69), ('t', ['6.9Hz'], '1H', 3.8... | 32 | 13 | 32 |
10.1021_jacs.9b04142 | CN(C)c1ccc(C(CCC(=O)Nc2cccc3cccnc23)c2ccc(N(C)C)cc2)cc1 | 26 | 26 | [0.36674017 0.21914064 0.62853958 0.3433594 ] | [0.11764406 0.39765626 0.87874031 0.47890626] | 13C NMR | 150 MHz | CDCl3 | 171.9, 149.2, 148.1, 138.5, 136.4, 134.8, 133.4, 128.6, 128.1, 127.6, 121.6, 121.3, 116.5, 113.1, 48.9, 40.9, 36.9, 31.6 | null | [(171.9, None, None), (149.2, None, None), (148.1, None, None), (138.5, None, None), (136.4, None, None), (134.8, None, None), (133.4, None, None), (128.6, None, None), (128.1, None, None), (127.6, None, None), (121.6, None, None), (121.3, None, None), (116.5, None, None), (113.1, None, None), (48.9, None, None), (40.9... | 29 | 18 | 18 |
10.1021_jacs.9b04142 | COc1cc(N(C)C)ccc1C(CCC(=O)Nc1cccc2cccnc12)c1ccc(N(C)C)cc1OC | 26 | 26 | [0.36784479 0.64296876 0.62798729 0.76640628] | [0.11930102 0.82187506 0.87818797 0.88125001] | 1H NMR | 400 MHz | CD2Cl2 | 9.69 (s, 1H), 8.80 (dd, J = 4.3, 1.7 Hz, 1H), 8.75 (dd, J = 7.0, 2.1 Hz, 1H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.56-7.48 (m, 2H), 7.46 (dd, J = 8.3, 4.2 Hz, 1H), 7.08 (d, J = 8.4 Hz, 2H), 6.30 (dd, J = 8.4, 2.5 Hz, 2H), 6.26 (d, J = 2.5 Hz, 2H), 4.60 (t, J = 7.8 Hz, 1H), 3.77 (s, 6H), 2.90 (s, 12H), 2.57-2.45 (m, 2H), 2... | null | [('s', [], '1H', 9.69, 9.69), ('dd', ['4.3Hz', '1.7Hz'], '1H', 8.8, 8.8), ('dd', ['7.0Hz', '2.1Hz'], '1H', 8.75, 8.75), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.56, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.46, 7.46), ('d', ['8.4Hz'], '2H', 7.08, 7.08), ('dd', ['8.4Hz', '2.5Hz'], '2H', 6.3, 6.3),... | 36 | 15 | 36 |
10.1021_jacs.9b04142 | COc1cc(N(C)C)ccc1C(CCC(=O)Nc1cccc2cccnc12)c1ccc(N(C)C)cc1OC | 26 | 26 | [0.36784479 0.64296876 0.62798729 0.76640628] | [0.11930102 0.82187506 0.87818797 0.88125001] | 13C NMR | 100 MHz | CD2Cl2 | 172.5, 158.6, 151.0, 148.7, 138.8, 136.8, 135.5, 129.1, 128.5, 127.8, 122.2, 122.1, 121.5, 116.4, 105.3, 97.4, 56.0, 41.2, 37.5, 35.6, 31.0 | null | [(172.5, None, None), (158.6, None, None), (151.0, None, None), (148.7, None, None), (138.8, None, None), (136.8, None, None), (135.5, None, None), (129.1, None, None), (128.5, None, None), (127.8, None, None), (122.2, None, None), (122.1, None, None), (121.5, None, None), (116.4, None, None), (105.3, None, None), (97.... | 31 | 21 | 21 |
10.1021_jacs.9b04142 | O=C(CCC(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1)Nc1cccc2cccnc12 | 27 | 27 | [0.35956 0.25390627 0.63682437 0.39921878] | [0.11764406 0.44375001 0.87874031 0.52812503] | 1H NMR | 400 MHz | CD2Cl2 | 9.66 (s, 1H), 8.79 (dd, J = 4.2, 1.7 Hz, 1H), 8.74 (dd, J = 6.6, 2.4 Hz, 1H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.56-7.48 (m, 2H), 7.46 (dd, J = 8.3, 4.2 Hz, 1H), 7.14-7.05 (m, 4H), 6.51-6.45 (m, 4H), 3.79 (t, J = 7.3 Hz, 1H), 3.32-3.14 (m, 8H), 2.53-2.35 (m, 4H), 2.05-1.80 (m, 8H) | null | [('s', [], '1H', 9.66, 9.66), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.79, 8.79), ('dd', ['6.6Hz', '2.4Hz'], '1H', 8.74, 8.74), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.56, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.46, 7.46), ('m', [], '4H', 7.14, 7.05), ('m', [], '4H', 6.51, 6.45), ('t', ['7.3Hz'], '1... | 36 | 14 | 36 |
10.1021_jacs.9b04142 | O=C(CCC(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1)Nc1cccc2cccnc12 | 27 | 27 | [0.35956 0.25390627 0.63682437 0.39921878] | [0.11764406 0.44375001 0.87874031 0.52812503] | 13C NMR | 100 MHz | CD2Cl2 | 172.1, 148.7, 147.2, 138.9, 136.8, 135.4, 132.8, 128.8, 128.5, 127.8, 122.2, 121.6, 116.5, 112.2, 49.4, 48.3, 37.3, 32.0, 26.0 | null | [(172.1, None, None), (148.7, None, None), (147.2, None, None), (138.9, None, None), (136.8, None, None), (135.4, None, None), (132.8, None, None), (128.8, None, None), (128.5, None, None), (127.8, None, None), (122.2, None, None), (121.6, None, None), (116.5, None, None), (112.2, None, None), (49.4, None, None), (48.3... | 33 | 19 | 19 |
10.1021_jacs.9b04142 | Cn1cc(C(CC(C)(C)C(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 27 | 28 | [0.37502496 0.72500001 0.62135947 0.82578131] | [0.11819637 0.08789063 0.87763573 0.16679689] | 1H NMR | 400 MHz | CD2Cl2 | 9.81 (s, 1H), 8.62 (dd, J = 4.2, 1.6 Hz, 1H), 8.46 (dd, J = 6.6, 2.4 Hz, 1H), 8.12 (dd, J = 8.3, 1.6 Hz, 1H), 7.61 (d, J = 7.8 Hz, 2H), 7.50-7.40 (m, 2H), 7.39 (dd, J = 8.3, 4.2 Hz, 1H), 7.00-6.82 (m, 8H), 4.72 (t, J = 7.3 Hz, 1H), 3.39 (s, 6H), 2.70 (d, J = 7.3 Hz, 2H), 1.47 (s, 6H) | null | [('s', [], '1H', 9.81, 9.81), ('dd', ['4.2Hz', '1.6Hz'], '1H', 8.62, 8.62), ('dd', ['6.6Hz', '2.4Hz'], '1H', 8.46, 8.46), ('dd', ['8.3Hz', '1.6Hz'], '1H', 8.12, 8.12), ('d', ['7.8Hz'], '2H', 7.61, 7.61), ('m', [], '2H', 7.5, 7.4), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.39, 7.39), ('m', [], '8H', 7.0, 6.82), ('t', ['7.3Hz']... | 32 | 16 | 32 |
10.1021_jacs.9b04142 | Cn1cc(C(CC(C)(C)C(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 27 | 28 | [0.37502496 0.72500001 0.62135947 0.82578131] | [0.11819637 0.08789063 0.87763573 0.16679689] | 13C NMR | 100 MHz | CD2Cl2 | 176.3, 148.5, 138.9, 137.5, 136.4, 135.0, 128.2, 127.6, 127.5, 127.3, 121.9, 121.5, 121.1, 119.8, 118.7, 118.7, 115.6, 109.3, 47.8, 44.1, 32.7, 30.9, 26.7 | null | [(176.3, None, None), (148.5, None, None), (138.9, None, None), (137.5, None, None), (136.4, None, None), (135.0, None, None), (128.2, None, None), (127.6, None, None), (127.5, None, None), (127.3, None, None), (121.9, None, None), (121.5, None, None), (121.1, None, None), (119.8, None, None), (118.7, None, None), (118... | 33 | 23 | 23 |
10.1021_jacs.9b04142 | CC(CC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12)C(=O)Nc1cccc2cccnc12 | 28 | 28 | [0.37447262 0.3667969 0.62191175 0.46679691] | [0.11764406 0.53281252 0.87763573 0.61250004] | 1H NMR | 400 MHz | CD2Cl2 | 9.68 (s, 1H), 8.84 (dd, J = 7.2, 1.7 Hz, 1H), 8.74 (dd, J = 4.2, 1.7 Hz, 1H), 8.20 (dd, J = 8.3, 1.7 Hz, 1H), 7.64 (d, J = 7.5 Hz, 1H), 7.62-7.50 (m, 3H), 7.47 (dd, J = 8.3, 4.2 Hz, 1H), 7.31 (d, J = 8.2 Hz, 1H), 7.24-7.08 (m, 3H), 7.06 (s, 1H), 7.04-6.88 (m, 3H), 4.60 (dd, J = 9.3, 6.3 Hz, 1H), 3.74 (s, 3H), 3.65 (s, ... | null | [('s', [], '1H', 9.68, 9.68), ('dd', ['7.2Hz', '1.7Hz'], '1H', 8.84, 8.84), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.74, 8.74), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.2, 8.2), ('d', ['7.5Hz'], '1H', 7.64, 7.64), ('m', [], '3H', 7.62, 7.5), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.47, 7.47), ('d', ['8.2Hz'], '1H', 7.31, 7.31), ('m', []... | 30 | 17 | 30 |
10.1021_jacs.9b04142 | CC(CC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12)C(=O)Nc1cccc2cccnc12 | 28 | 28 | [0.37447262 0.3667969 0.62191175 0.46679691] | [0.11764406 0.53281252 0.87763573 0.61250004] | 13C NMR | 100 MHz | CD2Cl2 | 175.7, 148.7, 138.9, 138.1, 137.8, 136.8, 135.4, 128.5, 127.9, 127.8, 127.7, 127.4, 126.7, 122.1, 121.8, 121.8, 121.7, 120.3, 120.0, 119.0, 118.9, 118.8, 118.1, 116.6, 109.8, 109.6, 41.8, 40.9, 33.1, 33.0, 33.0, 19.0 | null | [(175.7, None, None), (148.7, None, None), (138.9, None, None), (138.1, None, None), (137.8, None, None), (136.8, None, None), (135.4, None, None), (128.5, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (127.4, None, None), (126.7, None, None), (122.1, None, None), (121.8, None, None), (121... | 32 | 23 | 32 |
10.1021_jacs.9b04142 | CC(C)C(CC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12)C(=O)Nc1cccc2cccnc12 | 29 | 29 | [0.36839711 0.11992189 0.62798729 0.21816408] | [0.11819637 0.28476565 0.87818797 0.34414064] | 1H NMR | 400 MHz | CD2Cl2 | 9.59 (s, 1H), 8.92 (dd, J = 7.4, 1.6 Hz, 1H), 8.70 (dd, J = 4.2, 1.7 Hz, 1H), 8.20 (dd, J = 8.3, 1.7 Hz, 1H), 7.65 (dt, J = 8.0, 1.0 Hz, 1H), 7.64-7.50 (m, 3H), 7.47 (dd, J = 8.3, 4.2 Hz, 1H), 7.34 (dt, J = 8.3, 1.0 Hz, 1H), 7.21-7.05 (m, 3H), 7.05 (s, 1H), 6.99 (ddd, J = 8.0, 6.8, 1.3 Hz, 1H), 6.88 (ddd, J = 8.0, 7.0,... | null | [('s', [], '1H', 9.59, 9.59), ('dd', ['7.4Hz', '1.6Hz'], '1H', 8.92, 8.92), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.7, 8.7), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.2, 8.2), ('dt', ['8.0Hz', '1.0Hz'], '1H', 7.65, 7.65), ('m', [], '3H', 7.64, 7.5), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.47, 7.47), ('dt', ['8.3Hz', '1.0Hz'], '1H', 7.3... | 34 | 18 | 34 |
10.1021_jacs.9b04142 | CC(C)C(CC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12)C(=O)Nc1cccc2cccnc12 | 29 | 29 | [0.36839711 0.11992189 0.62798729 0.21816408] | [0.11819637 0.28476565 0.87818797 0.34414064] | 13C NMR | 100 MHz | CD2Cl2 | 174.8, 148.6, 138.9, 138.2, 137.7, 136.8, 135.2, 128.6, 127.9, 127.8, 127.7, 127.7, 126.6, 122.1, 121.8, 121.7, 121.7, 120.5, 120.0, 119.7, 118.9, 118.9, 117.3, 116.7, 109.8, 109.5, 55.0, 36.7, 33.4, 33.2, 32.9, 32.0, 21.2, 20.7 | null | [(174.8, None, None), (148.6, None, None), (138.9, None, None), (138.2, None, None), (137.7, None, None), (136.8, None, None), (135.2, None, None), (128.6, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (127.7, None, None), (126.6, None, None), (122.1, None, None), (121.8, None, None), (121... | 34 | 24 | 34 |
10.1021_jacs.9b04142 | C(c1ccccc1)C(CC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12)C(=O)Nc1cccc2cccnc12 | 29 | 29 | [0.37557727 0.61015628 0.62191175 0.70859381] | [0.11819637 0.77500006 0.87818797 0.85625003] | 1H NMR | 600 MHz | CD2Cl2 | 9.57 (s, 1H), 8.90 (dd, J = 7.6, 1.4 Hz, 1H), 8.66 (dd, J = 4.2, 1.7 Hz, 1H), 8.17 (dd, J = 8.2, 1.7 Hz, 1H), 7.69 (d, J = 7.9 Hz, 1H), 7.60 (t, J = 7.9 Hz, 1H), 7.54 (dd, J = 8.3, 1.4 Hz, 1H), 7.47-7.40 (m, 2H), 7.34 (d, J = 8.2 Hz, 1H), 7.28-7.12 (m, 8H), 7.04 (t, J = 7.4 Hz, 1H), 6.90 (t, J = 7.4 Hz, 1H), 6.85 (s, 1... | null | [('s', [], '1H', 9.57, 9.57), ('dd', ['7.6Hz', '1.4Hz'], '1H', 8.9, 8.9), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.66, 8.66), ('dd', ['8.2Hz', '1.7Hz'], '1H', 8.17, 8.17), ('d', ['7.9Hz'], '1H', 7.69, 7.69), ('t', ['7.9Hz'], '1H', 7.6, 7.6), ('dd', ['8.3Hz', '1.4Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.47, 7.4), ('d', ['8.... | 34 | 20 | 34 |
10.1021_jacs.9b04142 | C(c1ccccc1)C(CC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12)C(=O)Nc1cccc2cccnc12 | 29 | 29 | [0.37557727 0.61015628 0.62191175 0.70859381] | [0.11819637 0.77500006 0.87818797 0.85625003] | 13C NMR | 150 MHz | CD2Cl2 | 174.4, 148.6, 140.4, 138.9, 138.1, 137.8, 136.7, 135.2, 129.7, 128.8, 128.5, 127.9, 127.8, 127.7, 127.4, 126.8, 126.7, 122.1, 121.9, 121.9, 121.8, 120.4, 112.0, 119.2, 119.0, 119.0, 117.4, 116.8, 109.7, 109.6, 49.9, 40.1, 39.0, 33.1, 33.1, 32.9 | null | [(174.4, None, None), (148.6, None, None), (140.4, None, None), (138.9, None, None), (138.1, None, None), (137.8, None, None), (136.7, None, None), (135.2, None, None), (129.7, None, None), (128.8, None, None), (128.5, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (127.4, None, None), (126... | 38 | 27 | 36 |
10.1021_jacs.9b04142 | Cn1cc(C(C)(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 30 | 30 | [0.37502496 0.32187502 0.62191175 0.42109376] | [0.11819637 0.48750004 0.87818797 0.54687504] | 1H NMR | 400 MHz | CD2Cl2 | 9.62 (s, 1H), 8.77 (dd, J = 4.2, 1.7 Hz, 1H), 8.71 (dd, J = 7.0, 2.1 Hz, 1H), 8.17 (dd, J = 8.2, 1.7 Hz, 1H), 7.58-7.46 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.32 (d, J = 8.3 Hz, 2H), 7.28 (d, J = 8.2 Hz, 2H), 7.17 (s, 2H), 7.10 (ddd, J = 8.1, 6.9, 1.1 Hz, 2H), 6.83 (ddd, J = 8.0, 6.9, 1.0 Hz, 2H), 3.80 (s, 6H), 2.9... | null | [('s', [], '1H', 9.62, 9.62), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.77, 8.77), ('dd', ['7.0Hz', '2.1Hz'], '1H', 8.71, 8.71), ('dd', ['8.2Hz', '1.7Hz'], '1H', 8.17, 8.17), ('m', [], '2H', 7.58, 7.46), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('d', ['8.3Hz'], '2H', 7.32, 7.32), ('d', ['8.2Hz'], '2H', 7.28, 7.28), ('s',... | 30 | 16 | 30 |
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