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_ol500864r | CC(C)(C)C(=Nc1ccccc1)NCc1ccccc1 | 5 | 5 | [0.1502309 0.31054688 0.27892136 0.41718751] | [0.14691699 0.42734377 0.84946742 0.55390629] | 1H NMR | 300 MHz | CDCl3 | 7.41-7.20 (m, 4H), 7.19-7.15 (m, 3H), 6.92-6.75 (m, 3H), 3.98 (s, 2H), 1.25 (s, 9H) | null | [('m', [], '4H', 7.41, 7.2), ('m', [], '3H', 7.19, 7.15), ('m', [], '3H', 6.92, 6.75), ('s', [], '2H', 3.98, 3.98), ('s', [], '9H', 1.25, 1.25)] | 22 | 9 | 21 |
10.1021_ol500864r | CC(C)(C)C(=Nc1ccccc1)NCc1ccccc1 | 5 | 5 | [0.1502309 0.31054688 0.27892136 0.41718751] | [0.14691699 0.42734377 0.84946742 0.55390629] | 13C NMR | 125 MHz | CDCl3 | 160.51, 151.22, 139.47, 128.85, 128.59, 127.90, 127.60, 121.37, 120.96, 48.80, 39.01, 29.50 | null | [(160.51, None, None), (151.22, None, None), (139.47, None, None), (128.85, None, None), (128.59, None, None), (127.9, None, None), (127.6, None, None), (121.37, None, None), (120.96, None, None), (48.8, None, None), (39.01, None, None), (29.5, None, None)] | 18 | 12 | 12 |
10.1021_ol500864r | Brc1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 5 | 5 | [0.14967859 0.59453128 0.33194403 0.70703132] | [0.14691699 0.72343753 0.84946742 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 7.1 Hz, 2H), 7.37 (t, J = 7.4 Hz, 2H), 7.34-7.25 (m, 3H), 7.22 (t, J = 7.5 Hz, 3H), 7.15 (d, J = 8.4 Hz, 2H), 6.53 (d, J = 8.1 Hz, 2H), 4.85 (s, 1H), 4.67 (s, 2H) | null | [('d', ['7.1Hz'], '2H', 7.42, 7.42), ('t', ['7.4Hz'], '2H', 7.37, 7.37), ('m', [], '3H', 7.34, 7.25), ('t', ['7.5Hz'], '3H', 7.22, 7.22), ('d', ['8.4Hz'], '2H', 7.15, 7.15), ('d', ['8.1Hz'], '2H', 6.53, 6.53), ('s', [], '1H', 4.85, 4.85), ('s', [], '2H', 4.67, 4.67)] | 17 | 10 | 17 |
10.1021_ol500864r | Brc1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 5 | 5 | [0.14967859 0.59453128 0.33194403 0.70703132] | [0.14691699 0.72343753 0.84946742 0.90312503] | 13C NMR | 125 MHz | CDCl3 | 157.77, 150.19, 138.87, 134.85, 132.30, 131.52, 129.68, 128.97, 128.70, 128.32, 127.75, 125.01, 121.94, 46.37 | null | [(157.77, None, None), (150.19, None, None), (138.87, None, None), (134.85, None, None), (132.3, None, None), (131.52, None, None), (129.68, None, None), (128.97, None, None), (128.7, None, None), (128.32, None, None), (127.75, None, None), (125.01, None, None), (121.94, None, None), (46.37, None, None)] | 20 | 14 | 14 |
10.1021_ol500864r | Clc1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 6 | 6 | [0.14995474 0.12167969 0.32973474 0.23515626] | [0.14691699 0.25078126 0.84836274 0.40468751] | 1H NMR | 300 MHz | CDCl3 | 7.53-7.15 (m, 10H), 7.01 (d, J = 8.3 Hz, 2H), 6.58 (d, J = 8.2 Hz, 2H), 4.84 (s, 1H), 4.67 (s, 2H) | null | [('m', [], '10H', 7.53, 7.15), ('d', ['8.3Hz'], '2H', 7.01, 7.01), ('d', ['8.2Hz'], '2H', 6.58, 6.58), ('s', [], '1H', 4.84, 4.84), ('s', [], '2H', 4.67, 4.67)] | 17 | 10 | 17 |
10.1021_ol500864r | Clc1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 6 | 6 | [0.14995474 0.12167969 0.32973474 0.23515626] | [0.14691699 0.25078126 0.84836274 0.40468751] | 13C NMR | 125 MHz | CDCl3 | 157.80, 149.70, 138.88, 134.86, 129.64, 128.96, 128.70, 128.66, 128.59, 128.32, 127.74, 126.65, 124.50, 46.36 | null | [(157.8, None, None), (149.7, None, None), (138.88, None, None), (134.86, None, None), (129.64, None, None), (128.96, None, None), (128.7, None, None), (128.66, None, None), (128.59, None, None), (128.32, None, None), (127.74, None, None), (126.65, None, None), (124.5, None, None), (46.36, None, None)] | 20 | 14 | 14 |
10.1021_ol500864r | Fc1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 6 | 6 | [0.14995474 0.44609378 0.32586852 0.55859379] | [0.14802163 0.57578127 0.85167668 0.75703129] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 7.2 Hz, 2H), 7.38 (t, J = 7.4 Hz, 2H), 7.34-7.26 (m, 2H), 7.26-7.17 (m, 4H), 6.76 (t, J = 8.7 Hz, 2H), 6.60 (dd, J = 8.3, 5.1 Hz, 2H), 4.78 (s, 1H), 4.68 (s, 2H) | null | [('d', ['7.2Hz'], '2H', 7.44, 7.44), ('t', ['7.4Hz'], '2H', 7.38, 7.38), ('m', [], '2H', 7.34, 7.26), ('m', [], '4H', 7.26, 7.17), ('t', ['8.7Hz'], '2H', 6.76, 6.76), ('dd', ['8.3Hz', '5.1Hz'], '2H', 6.6, 6.6), ('s', [], '1H', 4.78, 4.78), ('s', [], '2H', 4.68, 4.68)] | 17 | 10 | 17 |
10.1021_ol500864r | Fc1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 6 | 6 | [0.14995474 0.44609378 0.32586852 0.55859379] | [0.14802163 0.57578127 0.85167668 0.75703129] | 13C NMR | 125 MHz | CDCl3 | 158.45 (d, J = 238.9 Hz), 157.88, 147.10, 138.99, 135.12, 129.52, 128.96, 128.75, 128.60, 128.34, 127.72, 124.15 (d, J = 7.6 Hz), 115.14 (d, J = 22.1 Hz), 46.37 | null | [(158.45, 'd', 238.9), (157.88, None, None), (147.1, None, None), (138.99, None, None), (135.12, None, None), (129.52, None, None), (128.96, None, None), (128.75, None, None), (128.6, None, None), (128.34, None, None), (127.72, None, None), (124.15, 'd', 7.6), (115.14, 'd', 22.1), (46.37, None, None)] | 20 | 14 | 14 |
10.1021_ol500864r | C(F)(F)(F)c1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 6 | 7 | [0.1502309 0.79804692 0.34354273 0.91093753] | [0.1474693 0.09370118 0.84891508 0.24726563] | 1H NMR | 300 MHz | CDCl3 | 7.56-7.11 (m, 12H), 6.74 (d, J = 7.3 Hz, 2H), 4.93 (s, 1H), 4.69 (s, 2H) | null | [('m', [], '12H', 7.56, 7.11), ('d', ['7.3Hz'], '2H', 6.74, 6.74), ('s', [], '1H', 4.93, 4.93), ('s', [], '2H', 4.69, 4.69)] | 17 | 10 | 17 |
10.1021_ol500864r | C(F)(F)(F)c1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 6 | 7 | [0.1502309 0.79804692 0.34354273 0.91093753] | [0.1474693 0.09370118 0.84891508 0.24726563] | 13C NMR | 125 MHz | CDCl3 | 157.93, 154.42, 138.75, 134.61, 129.91, 129.02, 128.77, 128.69, 128.30, 127.83, 125.88, 124.97 (d, J = 271.1 Hz), 123.18, 46.48 | null | [(157.93, None, None), (154.42, None, None), (138.75, None, None), (134.61, None, None), (129.91, None, None), (129.02, None, None), (128.77, None, None), (128.69, None, None), (128.3, None, None), (127.83, None, None), (125.88, None, None), (124.97, 'd', 271.1), (123.18, None, None), (46.48, None, None)] | 21 | 15 | 14 |
10.1021_ol500864r | O(C)c1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 7 | 7 | [0.1502309 0.28828126 0.35900769 0.4011719 ] | [0.1474693 0.41757815 0.85001971 0.5699219 ] | 1H NMR | 300 MHz | CDCl3 | 7.52-7.23 (m, 10H), 6.69-6.50 (m, 4H), 4.69 (s, 3H), 3.69 (s, 3H) | null | [('m', [], '10H', 7.52, 7.23), ('m', [], '4H', 6.69, 6.5), ('s', [], '3H', 4.69, 4.69), ('s', [], '3H', 3.69, 3.69)] | 20 | 11 | 20 |
10.1021_ol500864r | O(C)c1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 7 | 7 | [0.1502309 0.28828126 0.35900769 0.4011719 ] | [0.1474693 0.41757815 0.85001971 0.5699219 ] | 13C NMR | 125 MHz | CDCl3 | 157.50, 154.65, 144.28, 139.20, 135.48, 129.28, 128.90, 128.79, 128.50, 128.35, 127.62, 123.97, 113.91, 55.53, 46.38 | null | [(157.5, None, None), (154.65, None, None), (144.28, None, None), (139.2, None, None), (135.48, None, None), (129.28, None, None), (128.9, None, None), (128.79, None, None), (128.5, None, None), (128.35, None, None), (127.62, None, None), (123.97, None, None), (113.91, None, None), (55.53, None, None), (46.38, None, No... | 21 | 15 | 15 |
10.1021_ol500864r | Cc1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 7 | 7 | [0.14995474 0.61328125 0.32200227 0.72578129] | [0.14691699 0.73906253 0.84725811 0.89531253] | 1H NMR | 300 MHz | CDCl3 | 7.54-7.23 (m, 10H), 6.86 (d, J = 7.8 Hz, 2H), 6.57 (d, J = 7.2 Hz, 2H), 4.69 (s, 3H), 2.19 (s, 3H) | null | [('m', [], '10H', 7.54, 7.23), ('d', ['7.8Hz'], '2H', 6.86, 6.86), ('d', ['7.2Hz'], '2H', 6.57, 6.57), ('s', [], '3H', 4.69, 4.69), ('s', [], '3H', 2.19, 2.19)] | 20 | 11 | 20 |
10.1021_ol500864r | Cc1ccc(N=C(NCc2ccccc2)c2ccccc2)cc1 | 7 | 7 | [0.14995474 0.61328125 0.32200227 0.72578129] | [0.14691699 0.73906253 0.84725811 0.89531253] | 13C NMR | 125 MHz | CDCl3 | 157.30, 148.25, 139.23, 135.46, 130.72, 129.31, 129.19, 128.90, 128.79, 128.47, 128.37, 127.62, 123.05, 46.40, 20.97 | null | [(157.3, None, None), (148.25, None, None), (139.23, None, None), (135.46, None, None), (130.72, None, None), (129.31, None, None), (129.19, None, None), (128.9, None, None), (128.79, None, None), (128.47, None, None), (128.37, None, None), (127.62, None, None), (123.05, None, None), (46.4, None, None), (20.97, None, N... | 21 | 15 | 15 |
10.1021_ol500864r | Cc1cccc(N=C(NCc2ccccc2)c2ccccc2)c1 | 8 | 8 | [0.14967859 0.12167969 0.32144995 0.23515626] | [0.14691699 0.25078126 0.84946742 0.4324219 ] | 1H NMR | 300 MHz | CDCl3 | 7.44 (d, J = 7.2 Hz, 2H), 7.36 (t, J = 7.2 Hz, 2H), 7.32-7.18 (m, 6H), 6.92 (t, J = 7.7 Hz, 1H), 6.68-6.51 (m, 2H), 6.41 (d, J = 6.7 Hz, 1H), 4.76 (s, 1H), 4.68 (s, 2H), 2.18 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 7.44, 7.44), ('t', ['7.2Hz'], '2H', 7.36, 7.36), ('m', [], '6H', 7.32, 7.18), ('t', ['7.7Hz'], '1H', 6.92, 6.92), ('m', [], '2H', 6.68, 6.51), ('d', ['6.7Hz'], '1H', 6.41, 6.41), ('s', [], '1H', 4.76, 4.76), ('s', [], '2H', 4.68, 4.68), ('s', [], '3H', 2.18, 2.18)] | 20 | 13 | 20 |
10.1021_ol500864r | Cc1cccc(N=C(NCc2ccccc2)c2ccccc2)c1 | 8 | 8 | [0.14967859 0.12167969 0.32144995 0.23515626] | [0.14691699 0.25078126 0.84946742 0.4324219 ] | 13C NMR | 125 MHz | CDCl3 | 157.18, 150.82, 139.14, 138.17, 135.27, 129.36, 128.89, 128.73, 128.44, 128.36, 128.29, 127.62, 124.13, 122.34, 120.19, 46.33, 21.58 | null | [(157.18, None, None), (150.82, None, None), (139.14, None, None), (138.17, None, None), (135.27, None, None), (129.36, None, None), (128.89, None, None), (128.73, None, None), (128.44, None, None), (128.36, None, None), (128.29, None, None), (127.62, None, None), (124.13, None, None), (122.34, None, None), (120.19, No... | 21 | 17 | 17 |
10.1021_ol500864r | CC(C)(C)c1cccc(N=C(NCc2ccccc2)c2ccccc2)c1 | 8 | 8 | [0.1502309 0.47382817 0.3438189 0.58632814] | [0.14802163 0.60312502 0.84836274 0.78437504] | 1H NMR | 300 MHz | CDCl3 | 7.45 (d, J = 7.2 Hz, 2H), 7.38 (t, J = 7.3 Hz, 2H), 7.33-7.19 (m, 6H), 7.02 (t, J = 7.8 Hz, 1H), 6.83 (d, J = 7.9 Hz, 1H), 6.67-6.51 (m, 2H), 4.71 (s, 3H), 1.11 (s, 9H) | null | [('d', ['7.2Hz'], '2H', 7.45, 7.45), ('t', ['7.3Hz'], '2H', 7.38, 7.38), ('m', [], '6H', 7.33, 7.19), ('t', ['7.8Hz'], '1H', 7.02, 7.02), ('d', ['7.9Hz'], '1H', 6.83, 6.83), ('m', [], '2H', 6.67, 6.51), ('s', [], '3H', 4.71, 4.71), ('s', [], '9H', 1.11, 1.11)] | 26 | 13 | 26 |
10.1021_ol500864r | CC(C)(C)c1cccc(N=C(NCc2ccccc2)c2ccccc2)c1 | 8 | 8 | [0.1502309 0.47382817 0.3438189 0.58632814] | [0.14802163 0.60312502 0.84836274 0.78437504] | 13C NMR | 100 MHz | CDCl3 | 157.53, 151.31, 150.37, 139.09, 135.45, 129.22, 128.92, 128.74, 128.43, 128.04, 127.66, 121.01, 120.54, 118.42, 46.45, 34.55, 31.39 | null | [(157.53, None, None), (151.31, None, None), (150.37, None, None), (139.09, None, None), (135.45, None, None), (129.22, None, None), (128.92, None, None), (128.74, None, None), (128.43, None, None), (128.04, None, None), (127.66, None, None), (121.01, None, None), (120.54, None, None), (118.42, None, None), (46.45, Non... | 24 | 18 | 17 |
10.1021_ol500864r | Cc1c(Cl)cccc1N=C(NCc1ccccc1)c1ccccc1 | 9 | 9 | [0.14995474 0.09433594 0.33028706 0.20664063] | [0.14691699 0.22382813 0.8583045 0.37695316] | 1H NMR | 300 MHz | CDCl3 | 7.53-7.09 (m, 10H), 6.84 (d, J = 6.5 Hz, 1H), 6.74 (d, J = 7.4 Hz, 1H), 6.28 (d, J = 5.8 Hz, 1H), 4.89 (s, 1H), 4.71 (s, 2H), 2.25 (s, 3H) | null | [('m', [], '10H', 7.53, 7.09), ('d', ['6.5Hz'], '1H', 6.84, 6.84), ('d', ['7.4Hz'], '1H', 6.74, 6.74), ('d', ['5.8Hz'], '1H', 6.28, 6.28), ('s', [], '1H', 4.89, 4.89), ('s', [], '2H', 4.71, 4.71), ('s', [], '3H', 2.25, 2.25)] | 19 | 12 | 19 |
10.1021_ol500864r | Cc1c(Cl)cccc1N=C(NCc1ccccc1)c1ccccc1 | 9 | 9 | [0.14995474 0.09433594 0.33028706 0.20664063] | [0.14691699 0.22382813 0.8583045 0.37695316] | 13C NMR | 126 MHz | CDCl3 | 156.66, 151.20, 139.20, 135.11, 134.69, 129.67, 128.92, 128.62, 128.15, 127.62, 126.26, 122.51, 121.08, 46.20, 15.33 | null | [(156.66, None, None), (151.2, None, None), (139.2, None, None), (135.11, None, None), (134.69, None, None), (129.67, None, None), (128.92, None, None), (128.62, None, None), (128.15, None, None), (127.62, None, None), (126.26, None, None), (122.51, None, None), (121.08, None, None), (46.2, None, None), (15.33, None, N... | 21 | 17 | 15 |
10.1021_ol500864r | O(C)c1ccc(CN/C(=N\c2ccccc2)c2ccccc2)cc1 | 9 | 9 | [0.14967859 0.41640626 0.29880486 0.55078129] | [0.1474693 0.56601565 0.84891508 0.74726567] | 1H NMR | 300 MHz | CDCl3 | 7.36 (d, J = 8.3 Hz, 2H), 7.28-7.15 (m, 5H), 7.06 (t, J = 7.6 Hz, 2H), 6.90 (d, J = 8.4 Hz, 2H), 6.81 (t, J = 7.3 Hz, 1H), 6.67 (d, J = 7.6 Hz, 2H), 4.73 (s, 1H), 4.61 (s, 2H), 3.80 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.36, 7.36), ('m', [], '5H', 7.28, 7.15), ('t', ['7.6Hz'], '2H', 7.06, 7.06), ('d', ['8.4Hz'], '2H', 6.9, 6.9), ('t', ['7.3Hz'], '1H', 6.81, 6.81), ('d', ['7.6Hz'], '2H', 6.67, 6.67), ('s', [], '1H', 4.73, 4.73), ('s', [], '2H', 4.61, 4.61), ('s', [], '3H', 3.8, 3.8)] | 20 | 11 | 20 |
10.1021_ol500864r | O(C)c1ccc(CN/C(=N\c2ccccc2)c2ccccc2)cc1 | 9 | 9 | [0.14967859 0.41640626 0.29880486 0.55078129] | [0.1474693 0.56601565 0.84891508 0.74726567] | 13C NMR | 125 MHz | CDCl3 | 159.17, 157.34, 151.05, 135.25, 131.16, 129.67, 129.34, 128.76, 128.53, 128.43, 123.30, 121.49, 114.25, 55.51, 45.85 | null | [(159.17, None, None), (157.34, None, None), (151.05, None, None), (135.25, None, None), (131.16, None, None), (129.67, None, None), (129.34, None, None), (128.76, None, None), (128.53, None, None), (128.43, None, None), (123.3, None, None), (121.49, None, None), (114.25, None, None), (55.51, None, None), (45.85, None,... | 21 | 15 | 15 |
10.1021_ol500864r | Fc1ccc(CN/C(=N\c2ccccc2)c2ccccc2)cc1 | 10 | 10 | [0.14967859 0.09238282 0.30101414 0.22617188] | [0.14691699 0.24218752 0.84836274 0.42265628] | 1H NMR | 300 MHz | CDCl3 | 7.47-7.37 (m, 2H), 7.22 (s, 5H), 7.15-6.98 (m, 4H), 6.81 (t, J = 6.8 Hz, 1H), 6.66 (d, J = 6.8 Hz, 2H), 4.79 (s, 1H), 4.65 (s, 2H) | null | [('m', [], '2H', 7.47, 7.37), ('s', [], '5H', 7.22, 7.22), ('m', [], '4H', 7.15, 6.98), ('t', ['6.8Hz'], '1H', 6.81, 6.81), ('d', ['6.8Hz'], '2H', 6.66, 6.66), ('s', [], '1H', 4.79, 4.79), ('s', [], '2H', 4.65, 4.65)] | 17 | 10 | 17 |
10.1021_ol500864r | Fc1ccc(CN/C(=N\c2ccccc2)c2ccccc2)cc1 | 10 | 10 | [0.14967859 0.09238282 0.30101414 0.22617188] | [0.14691699 0.24218752 0.84836274 0.42265628] | 13C NMR | 125 MHz | CDCl3 | 162.34 (d, J = 245.8 Hz), 157.24, 150.87, 135.05 (d, J = 18.5 Hz), 129.97, 129.92, 129.46, 128.72, 128.58, 128.51, 123.21, 121.63, 115.68 (d, J = 21.4 Hz), 45.51 | null | [(162.34, 'd', 245.8), (157.24, None, None), (150.87, None, None), (135.05, 'd', 18.5), (129.97, None, None), (129.92, None, None), (129.46, None, None), (128.72, None, None), (128.58, None, None), (128.51, None, None), (123.21, None, None), (121.63, None, None), (115.68, 'd', 21.4), (45.51, None, None)] | 20 | 14 | 14 |
10.1021_ol500864r | FC(F)(F)c1cccc(CN/C(=N\c2ccccc2)c2ccccc2)c1 | 10 | 10 | [0.14995474 0.46093754 0.30129029 0.57968752] | [0.14802163 0.59531252 0.85278131 0.80156253] | 1H NMR | 300 MHz | CDCl3 | 7.72 (s, 1H), 7.64 (d, J = 7.7 Hz, 1H), 7.57-7.46 (m, 2H), 7.28-7.21 (m, 5H), 7.07 (t, J = 7.8 Hz, 2H), 6.83 (t, J = 6.8 Hz, 1H), 6.65 (dd, J = 4.7, 1.9 Hz, 2H), 4.85 (s, 1H), 4.76 (s, 2H) | null | [('s', [], '1H', 7.72, 7.72), ('d', ['7.7Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 7.57, 7.46), ('m', [], '5H', 7.28, 7.21), ('t', ['7.8Hz'], '2H', 7.07, 7.07), ('t', ['6.8Hz'], '1H', 6.83, 6.83), ('dd', ['4.7Hz', '1.9Hz'], '2H', 6.65, 6.65), ('s', [], '1H', 4.85, 4.85), ('s', [], '2H', 4.76, 4.76)] | 17 | 12 | 17 |
10.1021_ol500864r | FC(F)(F)c1cccc(CN/C(=N\c2ccccc2)c2ccccc2)c1 | 10 | 10 | [0.14995474 0.46093754 0.30129029 0.57968752] | [0.14802163 0.59531252 0.85278131 0.80156253] | 13C NMR | 125 MHz | CDCl3 | 157.19, 150.69, 140.42, 134.96, 131.52, 131.08 (d, J = 32.3 Hz), 129.54, 129.26, 128.68, 128.61, 128.56, 124.84, 124.36 (d, J = 272.1 Hz), 124.30 (d, J = 3.0 Hz), 123.09, 121.74, 45.49 | null | [(157.19, None, None), (150.69, None, None), (140.42, None, None), (134.96, None, None), (131.52, None, None), (131.08, 'd', 32.3), (129.54, None, None), (129.26, None, None), (128.68, None, None), (128.61, None, None), (128.56, None, None), (124.84, None, None), (124.36, 'd', 272.1), (124.3, 'd', 3.0), (123.09, None, ... | 21 | 17 | 17 |
10.1021_ol500864r | c1ccc(N=C(NCc2ccncc2)c2ccccc2)cc1 | 11 | 11 | [0.1502309 0.09116211 0.30073797 0.20800783] | [0.14691699 0.22382813 0.84836274 0.37695316] | 1H NMR | 300 MHz | CDCl3 | 8.59 (s, 2H), 7.31 (d, J = 28.6 Hz, 7H), 7.07 (s, 2H), 6.84 (s, 1H), 6.64 (s, 2H), 4.91 (s, 1H), 4.74 (s, 2H) | null | [('s', [], '2H', 8.59, 8.59), ('d', ['28.6Hz'], '7H', 7.31, 7.31), ('s', [], '2H', 7.07, 7.07), ('s', [], '1H', 6.84, 6.84), ('s', [], '2H', 6.64, 6.64), ('s', [], '1H', 4.91, 4.91), ('s', [], '2H', 4.74, 4.74)] | 17 | 10 | 17 |
10.1021_ol500864r | c1ccc(N=C(NCc2ccncc2)c2ccccc2)cc1 | 11 | 11 | [0.1502309 0.09116211 0.30073797 0.20800783] | [0.14691699 0.22382813 0.84836274 0.37695316] | 13C NMR | 125 MHz | CDCl3 | 156.97, 150.17, 148.72, 134.84, 132.16, 129.71, 128.66, 127.24, 123.01, 122.78, 122.57, 121.87, 44.72 | null | [(156.97, None, None), (150.17, None, None), (148.72, None, None), (134.84, None, None), (132.16, None, None), (129.71, None, None), (128.66, None, None), (127.24, None, None), (123.01, None, None), (122.78, None, None), (122.57, None, None), (121.87, None, None), (44.72, None, None)] | 19 | 13 | 13 |
10.1021_ol500864r | Cc1ccc(CNC(=Nc2ccccc2)c2ccccc2)cc1C | 11 | 11 | [0.14995474 0.41796879 0.30129029 0.54921876] | [0.14691699 0.56640629 0.84946742 0.74687503] | 1H NMR | 300 MHz | CDCl3 | 7.32-7.09 (m, 8H), 7.06 (t, J = 7.4 Hz, 2H), 6.81 (t, J = 6.9 Hz, 1H), 6.68 (d, J = 7.2 Hz, 2H), 4.71 (s, 1H), 4.61 (s, 2H), 2.28 (s, 3H), 2.26 (s, 3H) | null | [('m', [], '8H', 7.32, 7.09), ('t', ['7.4Hz'], '2H', 7.06, 7.06), ('t', ['6.9Hz'], '1H', 6.81, 6.81), ('d', ['7.2Hz'], '2H', 6.68, 6.68), ('s', [], '1H', 4.71, 4.71), ('s', [], '2H', 4.61, 4.61), ('s', [], '3H', 2.28, 2.28), ('s', [], '3H', 2.26, 2.26)] | 22 | 13 | 22 |
10.1021_ol500864r | Cc1ccc(CNC(=Nc2ccccc2)c2ccccc2)cc1C | 11 | 11 | [0.14995474 0.41796879 0.30129029 0.54921876] | [0.14691699 0.56640629 0.84946742 0.74687503] | 13C NMR | 125 MHz | CDCl3 | 157.39, 151.20, 137.16, 136.43, 136.03, 135.35, 130.15, 129.86, 129.37, 128.80, 128.56, 128.46, 125.88, 123.34, 121.52, 46.32, 20.03, 19.69 | null | [(157.39, None, None), (151.2, None, None), (137.16, None, None), (136.43, None, None), (136.03, None, None), (135.35, None, None), (130.15, None, None), (129.86, None, None), (129.37, None, None), (128.8, None, None), (128.56, None, None), (128.46, None, None), (125.88, None, None), (123.34, None, None), (121.52, None... | 22 | 18 | 18 |
10.1021_ol500864r | CCN/C(=N\c1ccccc1)c1ccccc1 | 11 | 11 | [0.14995474 0.78671881 0.30129029 0.86640629] | [0.14802163 0.88125001 0.84725811 0.89687501] | 1H NMR | 300 MHz | CDCl3 | 7.33-6.94 (m, 7H), 6.78 (t, J = 7.0 Hz, 1H), 6.63 (d, J = 7.6 Hz, 2H), 4.51 (s, 1H), 3.52 (d, J = 4.6 Hz, 2H), 1.28 (t, J = 7.2 Hz, 3H) | null | [('m', [], '7H', 7.33, 6.94), ('t', ['7.0Hz'], '1H', 6.78, 6.78), ('d', ['7.6Hz'], '2H', 6.63, 6.63), ('s', [], '1H', 4.51, 4.51), ('d', ['4.6Hz'], '2H', 3.52, 3.52), ('t', ['7.2Hz'], '3H', 1.28, 1.28)] | 16 | 9 | 16 |
10.1021_ol500864r | CCN/C(=N\c1ccccc1)c1ccccc1 | 11 | 11 | [0.14995474 0.78671881 0.30129029 0.86640629] | [0.14802163 0.88125001 0.84725811 0.89687501] | 13C NMR | 100 MHz | CDCl3 | 157.68, 151.28, 135.60, 129.20, 128.73, 128.45, 128.39, 123.33, 121.32, 36.82, 14.74 | null | [(157.68, None, None), (151.28, None, None), (135.6, None, None), (129.2, None, None), (128.73, None, None), (128.45, None, None), (128.39, None, None), (123.33, None, None), (121.32, None, None), (36.82, None, None), (14.74, None, None)] | 15 | 11 | 11 |
10.1021_ol500864r | C=CCN/C(=N\c1ccccc1)c1ccccc1 | 12 | 12 | [0.14995474 0.25585939 0.29852869 0.34179691] | [0.14691699 0.35312502 0.85057205 0.50703129] | 1H NMR | 300 MHz | CDCl3 | 7.24 (d, J = 6.8 Hz, 5H), 7.03 (d, J = 6.9 Hz, 2H), 6.81 (d, J = 6.5 Hz, 1H), 6.64 (d, J = 6.6 Hz, 2H), 6.04 (s, 1H), 5.25 (dd, J = 35.5, 13.6 Hz, 2H), 4.62 (s, 1H), 4.14 (s, 2H) | null | [('d', ['6.8Hz'], '5H', 7.24, 7.24), ('d', ['6.9Hz'], '2H', 7.03, 7.03), ('d', ['6.5Hz'], '1H', 6.81, 6.81), ('d', ['6.6Hz'], '2H', 6.64, 6.64), ('s', [], '1H', 6.04, 6.04), ('dd', ['35.5Hz', '13.6Hz'], '2H', 5.25, 5.25), ('s', [], '1H', 4.62, 4.62), ('s', [], '2H', 4.14, 4.14)] | 16 | 10 | 16 |
10.1021_ol500864r | C=CCN/C(=N\c1ccccc1)c1ccccc1 | 12 | 12 | [0.14995474 0.25585939 0.29852869 0.34179691] | [0.14691699 0.35312502 0.85057205 0.50703129] | 13C NMR | 125 MHz | CDCl3 | 157.32, 150.96, 135.36, 134.95, 129.36, 128.79, 128.73, 128.47, 123.23, 121.51, 116.56, 44.50 | null | [(157.32, None, None), (150.96, None, None), (135.36, None, None), (134.95, None, None), (129.36, None, None), (128.79, None, None), (128.73, None, None), (128.47, None, None), (123.23, None, None), (121.51, None, None), (116.56, None, None), (44.5, None, None)] | 16 | 12 | 12 |
10.1021_ol500864r | c1ccc(/N=C(\Nc2ccccc2)c2ccccc2)cc1 | 12 | 12 | [0.14940243 0.54140626 0.29825254 0.62890625] | [0.14857395 0.640625 0.84946742 0.79375003] | 1H NMR | 300 MHz | CDCl3 | 7.63 (d, J = 6.7 Hz, 1H), 7.40-7.25 (m, 6H), 7.20-6.99 (m, 5H), 6.94 (d, J = 6.1 Hz, 2H), 6.65 (d, J = 5.9 Hz, 1H), 6.46 (s, 1H) | null | [('d', ['6.7Hz'], '1H', 7.63, 7.63), ('m', [], '6H', 7.4, 7.25), ('m', [], '5H', 7.2, 6.99), ('d', ['6.1Hz'], '2H', 6.94, 6.94), ('d', ['5.9Hz'], '1H', 6.65, 6.65), ('s', [], '1H', 6.46, 6.46)] | 16 | 10 | 16 |
10.1021_ol500864r | c1ccc(/N=C(\Nc2ccccc2)c2ccccc2)cc1 | 12 | 12 | [0.14940243 0.54140626 0.29825254 0.62890625] | [0.14857395 0.640625 0.84946742 0.79375003] | 13C NMR | 125 MHz | CDCl3 | 154.90, 149.23, 140.80, 135.35, 129.90, 129.64, 129.39, 128.88, 128.64, 128.52, 122.46, 122.29, 121.66 | null | [(154.9, None, None), (149.23, None, None), (140.8, None, None), (135.35, None, None), (129.9, None, None), (129.64, None, None), (129.39, None, None), (128.88, None, None), (128.64, None, None), (128.52, None, None), (122.46, None, None), (122.29, None, None), (121.66, None, None)] | 19 | 13 | 13 |
10.1021_ol500864r | c1ccc(N=C(NCC2CC2)c2ccccc2)cc1 | 13 | 13 | [0.14995474 0.09462891 0.30101414 0.18779298] | [0.14802163 0.23144533 0.84836274 0.35839847] | 1H NMR | 400 MHz | CDCl3 | 7.24 (s, 4H), 7.04 (t, J = 7.6 Hz, 3H), 6.79 (t, J = 7.1 Hz, 1H), 6.63 (d, J = 7.6 Hz, 2H), 4.70 (s, 1H), 3.36 (s, 2H), 1.13 (s, 1H), 0.56 (d, J = 7.2 Hz, 2H), 0.30 (d, J = 4.2 Hz, 2H) | null | [('s', [], '4H', 7.24, 7.24), ('t', ['7.6Hz'], '3H', 7.04, 7.04), ('t', ['7.1Hz'], '1H', 6.79, 6.79), ('d', ['7.6Hz'], '2H', 6.63, 6.63), ('s', [], '1H', 4.7, 4.7), ('s', [], '2H', 3.36, 3.36), ('s', [], '1H', 1.13, 1.13), ('d', ['7.2Hz'], '2H', 0.56, 0.56), ('d', ['4.2Hz'], '2H', 0.3, 0.3)] | 18 | 10 | 18 |
10.1021_ol500864r | c1ccc(N=C(NCC2CC2)c2ccccc2)cc1 | 13 | 13 | [0.14995474 0.09462891 0.30101414 0.18779298] | [0.14802163 0.23144533 0.84836274 0.35839847] | 13C NMR | 126 MHz | CDCl3 | 157.07, 150.56, 134.94, 128.58, 128.14, 127.79, 127.75, 122.68, 120.69, 46.51, 10.05, 3.00 | null | [(157.07, None, None), (150.56, None, None), (134.94, None, None), (128.58, None, None), (128.14, None, None), (127.79, None, None), (127.75, None, None), (122.68, None, None), (120.69, None, None), (46.51, None, None), (10.05, None, None), (3.0, None, None)] | 17 | 12 | 12 |
10.1021_ol500864r | c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 | 13 | 13 | [0.14995474 0.37187503 0.30101414 0.48515628] | [0.1474693 0.49765627 0.84891508 0.65234375] | 1H NMR | 300 MHz | CDCl3 | 8.76-8.62 (m, 2H), 8.15 (t, J = 8.9 Hz, 2H), 7.89 (t, J = 7.0 Hz, 3H), 7.67-7.57 (m, 3H), 7.57-7.44 (m, 4H) | null | [('m', [], '2H', 8.76, 8.62), ('t', ['8.9Hz'], '2H', 8.15, 8.15), ('t', ['7.0Hz'], '3H', 7.89, 7.89), ('m', [], '3H', 7.67, 7.57), ('m', [], '4H', 7.57, 7.44)] | 14 | 10 | 14 |
10.1021_ol500864r | c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 | 13 | 13 | [0.14995474 0.37187503 0.30101414 0.48515628] | [0.1474693 0.49765627 0.84891508 0.65234375] | 13C NMR | 100 MHz | CDCl3 | 168.54, 160.44, 152.16, 138.39, 137.84, 133.78, 130.73, 130.40, 130.15, 129.33, 128.87, 128.75, 127.23, 121.88 | null | [(168.54, None, None), (160.44, None, None), (152.16, None, None), (138.39, None, None), (137.84, None, None), (133.78, None, None), (130.73, None, None), (130.4, None, None), (130.15, None, None), (129.33, None, None), (128.87, None, None), (128.75, None, None), (127.23, None, None), (121.88, None, None)] | 20 | 16 | 14 |
10.1021_ol500864r | Clc1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 | 13 | 13 | [0.15133554 0.69375001 0.33581025 0.81171879] | [0.14691699 0.82500003 0.84836274 0.89687501] | 1H NMR | 300 MHz | CDCl3 | 8.63 (d, J = 8.5 Hz, 2H), 8.12 (d, J = 7.0 Hz, 2H), 7.96-7.80 (m, 3H), 7.67-7.42 (m, 6H) | null | [('d', ['8.5Hz'], '2H', 8.63, 8.63), ('d', ['7.0Hz'], '2H', 8.12, 8.12), ('m', [], '3H', 7.96, 7.8), ('m', [], '6H', 7.67, 7.42)] | 13 | 9 | 13 |
10.1021_ol500864r | Clc1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 | 13 | 13 | [0.15133554 0.69375001 0.33581025 0.81171879] | [0.14691699 0.82500003 0.84836274 0.89687501] | 13C NMR | 125 MHz | CDCl3 | 168.65, 159.43, 152.13, 137.74, 136.92, 133.93, 130.39, 130.25, 130.23, 129.34, 128.94, 128.81, 127.44, 127.29, 121.93 | null | [(168.65, None, None), (159.43, None, None), (152.13, None, None), (137.74, None, None), (136.92, None, None), (133.93, None, None), (130.39, None, None), (130.25, None, None), (130.23, None, None), (129.34, None, None), (128.94, None, None), (128.81, None, None), (127.44, None, None), (127.29, None, None), (121.93, No... | 20 | 16 | 15 |
10.1021_ol500864r | Fc1ccccc1-c1nc(-c2ccccc2)c2ccccc2n1 | 14 | 14 | [0.14995474 0.20546876 0.30129029 0.31757813] | [0.14802163 0.33476565 0.84946742 0.5417969 ] | 1H NMR | 300 MHz | CDCl3 | 8.19 (dd, J = 16.0, 7.5 Hz, 3H), 8.02-7.81 (m, 3H), 7.61 (d, J = 14.3 Hz, 4H), 7.46 (d, J = 5.2 Hz, 1H), 7.27 (dd, J = 18.3, 5.2 Hz, 2H) | null | [('dd', ['16.0Hz', '7.5Hz'], '3H', 8.19, 8.19), ('m', [], '3H', 8.02, 7.81), ('d', ['14.3Hz'], '4H', 7.61, 7.61), ('d', ['5.2Hz'], '1H', 7.46, 7.46), ('dd', ['18.3Hz', '5.2Hz'], '2H', 7.27, 7.27)] | 13 | 11 | 13 |
10.1021_ol500864r | Fc1ccccc1-c1nc(-c2ccccc2)c2ccccc2n1 | 14 | 14 | [0.14995474 0.20546876 0.30129029 0.31757813] | [0.14802163 0.33476565 0.84946742 0.5417969 ] | 13C NMR | 125 MHz | CDCl3 | 168.72, 161.56 (d, J = 254.5 Hz), 159.38 (d, J = 4.1 Hz), 151.98, 137.55, 134.00, 132.41, 131.68 (d, J = 8.5 Hz), 130.43, 130.26, 129.43, 128.86, 127.87, 127.61 (d, J = 10.1 Hz), 127 | null | [(168.72, None, None), (161.56, 'd', 254.5), (159.38, 'd', 4.1), (151.98, None, None), (137.55, None, None), (134.0, None, None), (132.41, None, None), (131.68, 'd', 8.5), (130.43, None, None), (130.26, None, None), (129.43, None, None), (128.86, None, None), (127.87, None, None), (127.61, 'd', 10.1), (127.0, None, Non... | 20 | 18 | 15 |
10.1021_ol500864r | FC(F)(F)c1cccc(-c2nc(-c3ccccc3)c3ccccc3n2)c1 | 14 | 14 | [0.15105939 0.55703126 0.34354273 0.66953131] | [0.14691699 0.68671879 0.85057205 0.86562501] | 1H NMR | 400 MHz | CDCl3 | 8.99 (s, 1H), 8.90 (d, J = 7.5 Hz, 1H), 8.17 (t, J = 9.3 Hz, 2H), 7.91 (dd, J = 15.8, 5.6 Hz, 3H), 7.75 (d, J = 7.8 Hz, 1H), 7.69-7.57 (m, 5H) | null | [('s', [], '1H', 8.99, 8.99), ('d', ['7.5Hz'], '1H', 8.9, 8.9), ('t', ['9.3Hz'], '2H', 8.17, 8.17), ('dd', ['15.8Hz', '5.6Hz'], '3H', 7.91, 7.91), ('d', ['7.8Hz'], '1H', 7.75, 7.75), ('m', [], '5H', 7.69, 7.57)] | 13 | 11 | 13 |
10.1021_ol500864r | FC(F)(F)c1cccc(-c2nc(-c3ccccc3)c3ccccc3n2)c1 | 14 | 14 | [0.15105939 0.55703126 0.34354273 0.66953131] | [0.14691699 0.68671879 0.85057205 0.86562501] | 13C NMR | 100 MHz | CDCl3 | 168.89, 159.04, 152.16, 139.29, 137.68, 134.08, 132.06, 131.28, 130.44, 130.37, 129.46, 129.22, 128.87, 127.77, 127.36, 127.22, 125.74, 122.18 | null | [(168.89, None, None), (159.04, None, None), (152.16, None, None), (139.29, None, None), (137.68, None, None), (134.08, None, None), (132.06, None, None), (131.28, None, None), (130.44, None, None), (130.37, None, None), (129.46, None, None), (129.22, None, None), (128.87, None, None), (127.77, None, None), (127.36, No... | 21 | 19 | 18 |
10.1021_ol500864r | [N+](=O)([O-])c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 | 15 | 15 | [0.1516117 0.09003907 0.3479613 0.21015626] | [0.1474693 0.22382813 0.84891508 0.37617188] | 1H NMR | 300 MHz | CDCl3 | 8.87 (d, J = 9.0 Hz, 2H), 8.35 (d, J = 9.0 Hz, 2H), 8.18 (dd, J = 8.4, 2.8 Hz, 2H), 8.01-7.82 (m, 3H), 7.73-7.48 (m, 4H) | null | [('d', ['9.0Hz'], '2H', 8.87, 8.87), ('d', ['9.0Hz'], '2H', 8.35, 8.35), ('dd', ['8.4Hz', '2.8Hz'], '2H', 8.18, 8.18), ('m', [], '3H', 8.01, 7.82), ('m', [], '4H', 7.73, 7.48)] | 13 | 9 | 13 |
10.1021_ol500864r | [N+](=O)([O-])c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 | 15 | 15 | [0.1516117 0.09003907 0.3479613 0.21015626] | [0.1474693 0.22382813 0.84891508 0.37617188] | 13C NMR | 125 MHz | CDCl3 | 168.95, 158.17, 152.04, 149.35, 144.28, 137.44, 134.27, 130.50, 130.40, 129.67, 129.60, 128.92, 128.32, 127.39, 123.91, 122.20 | null | [(168.95, None, None), (158.17, None, None), (152.04, None, None), (149.35, None, None), (144.28, None, None), (137.44, None, None), (134.27, None, None), (130.5, None, None), (130.4, None, None), (129.67, None, None), (129.6, None, None), (128.92, None, None), (128.32, None, None), (127.39, None, None), (123.91, None,... | 20 | 16 | 16 |
10.1021_ol500864r | O(C)c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 | 15 | 15 | [0.15133554 0.41601566 0.34989441 0.53320316] | [0.1474693 0.54765628 0.84836274 0.72734378] | 1H NMR | 300 MHz | CDCl3 | 8.66 (d, J = 8.9 Hz, 2H), 8.10 (t, J = 7.4 Hz, 2H), 7.95-7.79 (m, 3H), 7.70-7.54 (m, 3H), 7.53-7.42 (m, 1H), 7.04 (d, J = 8.9 Hz, 2H), 3.89 (s, 3H) | null | [('d', ['8.9Hz'], '2H', 8.66, 8.66), ('t', ['7.4Hz'], '2H', 8.1, 8.1), ('m', [], '3H', 7.95, 7.79), ('m', [], '3H', 7.7, 7.54), ('m', [], '1H', 7.53, 7.42), ('d', ['8.9Hz'], '2H', 7.04, 7.04), ('s', [], '3H', 3.89, 3.89)] | 16 | 10 | 16 |
10.1021_ol500864r | O(C)c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 | 15 | 15 | [0.15133554 0.41601566 0.34989441 0.53320316] | [0.1474693 0.54765628 0.84836274 0.72734378] | 13C NMR | 100 MHz | CDCl3 | 168.43, 161.99, 160.24, 152.22, 137.98, 133.72, 131.08, 130.55, 130.40, 130.10, 129.12, 128.74, 127.25, 126.78, 121.62, 114.08, 55.61 | null | [(168.43, None, None), (161.99, None, None), (160.24, None, None), (152.22, None, None), (137.98, None, None), (133.72, None, None), (131.08, None, None), (130.55, None, None), (130.4, None, None), (130.1, None, None), (129.12, None, None), (128.74, None, None), (127.25, None, None), (126.78, None, None), (121.62, None... | 21 | 17 | 17 |
10.1021_ol500864r | c1coc(-c2nc(-c3ccccc3)c3ccccc3n2)c1 | 15 | 15 | [0.15105939 0.77343757 0.29659558 0.88125001] | [0.14857395 0.89921878 0.84725811 0.91484378] | 1H NMR | 300 MHz | CDCl3 | 8.18 (d, J = 8.4 Hz, 1H), 8.07 (d, J = 8.2 Hz, 1H), 7.94-7.77 (m, 3H), 7.70 (s, 1H), 7.68-7.41 (m, 5H), 6.61 (s, 1H) | null | [('d', ['8.4Hz'], '1H', 8.18, 8.18), ('d', ['8.2Hz'], '1H', 8.07, 8.07), ('m', [], '3H', 7.94, 7.77), ('s', [], '1H', 7.7, 7.7), ('m', [], '5H', 7.68, 7.41), ('s', [], '1H', 6.61, 6.61)] | 12 | 10 | 12 |
10.1021_ol500864r | c1coc(-c2nc(-c3ccccc3)c3ccccc3n2)c1 | 15 | 15 | [0.15105939 0.77343757 0.29659558 0.88125001] | [0.14857395 0.89921878 0.84725811 0.91484378] | 13C NMR | 125 MHz | CDCl3 | 169.11, 153.76, 152.98, 151.76, 145.53, 137.43, 134.17, 130.31, 130.29, 129.13, 128.81, 127.43, 127.26, 121.84, 114.50, 112.44 | null | [(169.11, None, None), (153.76, None, None), (152.98, None, None), (151.76, None, None), (145.53, None, None), (137.43, None, None), (134.17, None, None), (130.31, None, None), (130.29, None, None), (129.13, None, None), (128.81, None, None), (127.43, None, None), (127.26, None, None), (121.84, None, None), (114.5, Non... | 18 | 16 | 16 |
10.1021_ol500864r | c1ccc(-c2nc(-c3cccc4ccccc34)nc3ccccc23)cc1 | 16 | 16 | [0.1502309 0.26015626 0.32117378 0.37343751] | [0.1474693 0.38730471 0.84836274 0.54375003] | 1H NMR | 400 MHz | CDCl3 | 8.80 (d, J = 8.0 Hz, 1H), 8.25 (t, J = 8.7 Hz, 3H), 7.97 (m, 5H), 7.71-7.51 (m, 7H) | null | [('d', ['8.0Hz'], '1H', 8.8, 8.8), ('t', ['8.7Hz'], '3H', 8.25, 8.25), ('m', [], '5H', 7.97, 7.97), ('m', [], '7H', 7.71, 7.51)] | 16 | 14 | 16 |
10.1021_ol500864r | c1ccc(-c2nc(-c3cccc4ccccc34)nc3ccccc23)cc1 | 16 | 16 | [0.1502309 0.26015626 0.32117378 0.37343751] | [0.1474693 0.38730471 0.84836274 0.54375003] | 13C NMR | 125 MHz | CDCl3 | 168.74, 163.02, 151.96, 137.67, 136.77, 134.45, 134.03, 131.57, 130.48, 130.39, 130.21, 129.90, 129.41, 128.86, 128.69, 127.74, 127.32, 126.98, 126.30, 126.05, 125.57, 121.51 | null | [(168.74, None, None), (163.02, None, None), (151.96, None, None), (137.67, None, None), (136.77, None, None), (134.45, None, None), (134.03, None, None), (131.57, None, None), (130.48, None, None), (130.39, None, None), (130.21, None, None), (129.9, None, None), (129.41, None, None), (128.86, None, None), (128.69, Non... | 24 | 22 | 22 |
10.1021_ol500864r | Brc1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 17 | 17 | [0.1502309 0.09433594 0.33194403 0.20644533] | [0.14691699 0.22187501 0.84836274 0.37656252] | 1H NMR | 300 MHz | CDCl3 | 8.73-8.63 (m, 2H), 8.26 (d, J = 1.9 Hz, 1H), 8.03 (d, J = 8.9 Hz, 1H), 7.95 (dd, J = 9.0, 2.1 Hz, 1H), 7.91-7.83 (m, 2H), 7.67-7.58 (m, 3H), 7.58-7.49 (m, 3H) | null | [('m', [], '2H', 8.73, 8.63), ('d', ['1.9Hz'], '1H', 8.26, 8.26), ('d', ['8.9Hz'], '1H', 8.03, 8.03), ('dd', ['9.0Hz', '2.1Hz'], '1H', 7.95, 7.95), ('m', [], '2H', 7.91, 7.83), ('m', [], '3H', 7.67, 7.58), ('m', [], '3H', 7.58, 7.49)] | 13 | 9 | 13 |
10.1021_ol500864r | Brc1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 17 | 17 | [0.1502309 0.09433594 0.33194403 0.20644533] | [0.14691699 0.22187501 0.84836274 0.37656252] | 13C NMR | 100 MHz | CDCl3 | 167.72, 160.79, 150.98, 138.06, 137.30, 131.19, 131.05, 130.48, 130.31, 129.35, 129.01, 128.93, 128.84, 122.97, 120.97 | null | [(167.72, None, None), (160.79, None, None), (150.98, None, None), (138.06, None, None), (137.3, None, None), (131.19, None, None), (131.05, None, None), (130.48, None, None), (130.31, None, None), (129.35, None, None), (129.01, None, None), (128.93, None, None), (128.84, None, None), (122.97, None, None), (120.97, Non... | 20 | 16 | 15 |
10.1021_ol500864r | Clc1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 17 | 17 | [0.1502309 0.41835939 0.32973474 0.5308594 ] | [0.14802163 0.54765628 0.84946742 0.70078131] | 1H NMR | 300 MHz | CDCl3 | 8.68 (dd, J = 7.2, 2.4 Hz, 2H), 8.17-8.04 (m, 2H), 7.94-7.78 (m, 3H), 7.69-7.58 (m, 3H), 7.56-7.47 (m, 3H) | null | [('dd', ['7.2Hz', '2.4Hz'], '2H', 8.68, 8.68), ('m', [], '2H', 8.17, 8.04), ('m', [], '3H', 7.94, 7.78), ('m', [], '3H', 7.69, 7.58), ('m', [], '3H', 7.56, 7.47)] | 13 | 9 | 13 |
10.1021_ol500864r | Clc1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 17 | 17 | [0.1502309 0.41835939 0.32973474 0.5308594 ] | [0.14802163 0.54765628 0.84946742 0.70078131] | 13C NMR | 125 MHz | CDCl3 | 167.82, 160.70, 150.71, 137.99, 137.34, 134.76, 132.86, 131.10, 131.03, 130.48, 130.30, 129.00, 128.92, 128.84, 126.04, 122.43 | null | [(167.82, None, None), (160.7, None, None), (150.71, None, None), (137.99, None, None), (137.34, None, None), (134.76, None, None), (132.86, None, None), (131.1, None, None), (131.03, None, None), (130.48, None, None), (130.3, None, None), (129.0, None, None), (128.92, None, None), (128.84, None, None), (126.04, None, ... | 20 | 16 | 16 |
10.1021_ol500864r | Fc1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 17 | 17 | [0.14995474 0.74218757 0.32586852 0.85468754] | [0.1474693 0.87343751 0.84836274 0.91406257] | 1H NMR | 300 MHz | CDCl3 | 8.67 (dd, J = 7.7, 2.0 Hz, 2H), 8.17 (dd, J = 9.2, 5.3 Hz, 1H), 7.87 (dd, J = 6.6, 3.0 Hz, 2H), 7.76 (dd, J = 9.2, 2.8 Hz, 1H), 7.71-7.65 (m, 1H), 7.65-7.58 (m, 3H), 7.58-7.49 (m, 3H) | null | [('dd', ['7.7Hz', '2.0Hz'], '2H', 8.67, 8.67), ('dd', ['9.2Hz', '5.3Hz'], '1H', 8.17, 8.17), ('dd', ['6.6Hz', '3.0Hz'], '2H', 7.87, 7.87), ('dd', ['9.2Hz', '2.8Hz'], '1H', 7.76, 7.76), ('m', [], '1H', 7.71, 7.65), ('m', [], '3H', 7.65, 7.58), ('m', [], '3H', 7.58, 7.49)] | 13 | 9 | 13 |
10.1021_ol500864r | Fc1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 17 | 17 | [0.14995474 0.74218757 0.32586852 0.85468754] | [0.1474693 0.87343751 0.84836274 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 168.05 (d, J = 5.5 Hz), 161.01 (d, J = 169.2 Hz), 159.37, 149.40, 138.13, 137.49, 132.02 (d, J = 8.6 Hz), 130.83, 130.40, 130.18, 128.96, 128.82, 128.78, 124.14 (d, J = 25.7 Hz), 122.32 (d, J = 9.0 Hz), 110.63 (d, J = 23.1 Hz) | null | [(168.05, 'd', 5.5), (161.01, 'd', 169.2), (159.37, None, None), (149.4, None, None), (138.13, None, None), (137.49, None, None), (132.02, 'd', 8.6), (130.83, None, None), (130.4, None, None), (130.18, None, None), (128.96, None, None), (128.82, None, None), (128.78, None, None), (124.14, 'd', 25.7), (122.32, 'd', 9.0)... | 20 | 16 | 16 |
10.1021_ol500864r | Fc1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 17 | 17 | [0.14995474 0.74218757 0.32586852 0.85468754] | [0.1474693 0.87343751 0.84836274 0.91406257] | 19F NMR | 471 MHz | CDCl3 | -110.85 (dd, J = 13.8, 8.1 Hz) | null | [(-110.85, 'dd', [13.8, 8.1])] | 1 | 1 | 1 |
10.1021_ol500864r | FC(F)(F)c1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 18 | 18 | [0.1502309 0.31640625 0.34354273 0.42890626] | [0.14802163 0.44609378 0.84946742 0.65468751] | 1H NMR | 300 MHz | CDCl3 | 8.72 (dd, J = 6.7, 3.0 Hz, 2H), 8.43 (s, 1H), 8.27 (d, J = 8.8 Hz, 1H), 8.06 (dd, J = 8.6, 1.5 Hz, 1H), 7.89 (dd, J = 6.7, 2.9 Hz, 2H), 7.71-7.60 (m, 3H), 7.61-7.49 (m, 3H) | null | [('dd', ['6.7Hz', '3.0Hz'], '2H', 8.72, 8.72), ('s', [], '1H', 8.43, 8.43), ('d', ['8.8Hz'], '1H', 8.27, 8.27), ('dd', ['8.6Hz', '1.5Hz'], '1H', 8.06, 8.06), ('dd', ['6.7Hz', '2.9Hz'], '2H', 7.89, 7.89), ('m', [], '3H', 7.71, 7.6), ('m', [], '3H', 7.61, 7.49)] | 13 | 9 | 13 |
10.1021_ol500864r | O(C)c1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 18 | 18 | [0.14995474 0.69609378 0.35873152 0.80859382] | [0.1474693 0.82500003 0.84781045 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 8.65 (dd, J = 8.2, 1.4 Hz, 2H), 8.07 (d, J = 9.2 Hz, 1H), 7.90 (dd, J = 7.5, 1.9 Hz, 2H), 7.64-7.57 (m, 3H), 7.57-7.46 (m, 4H), 7.39 (d, J = 2.7 Hz, 1H), 3.86 (s, 3H) | null | [('dd', ['8.2Hz', '1.4Hz'], '2H', 8.65, 8.65), ('d', ['9.2Hz'], '1H', 8.07, 8.07), ('dd', ['7.5Hz', '1.9Hz'], '2H', 7.9, 7.9), ('m', [], '3H', 7.64, 7.57), ('m', [], '4H', 7.57, 7.46), ('d', ['2.7Hz'], '1H', 7.39, 7.39), ('s', [], '3H', 3.86, 3.86)] | 16 | 10 | 16 |
10.1021_ol500864r | O(C)c1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 18 | 18 | [0.14995474 0.69609378 0.35873152 0.80859382] | [0.1474693 0.82500003 0.84781045 0.89687501] | 13C NMR | 126 MHz | CDCl3 | 166.59, 158.68, 158.07, 148.19, 138.35, 138.04, 130.69, 130.12, 129.88, 129.79, 128.65, 128.53, 128.31, 126.24, 122.45, 104.35, 55.66 | null | [(166.59, None, None), (158.68, None, None), (158.07, None, None), (148.19, None, None), (138.35, None, None), (138.04, None, None), (130.69, None, None), (130.12, None, None), (129.88, None, None), (129.79, None, None), (128.65, None, None), (128.53, None, None), (128.31, None, None), (126.24, None, None), (122.45, No... | 21 | 17 | 17 |
10.1021_ol500864r | Cc1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 19 | 19 | [0.1502309 0.23320314 0.32200227 0.34570316] | [0.14691699 0.36113284 0.84836274 0.54375003] | 1H NMR | 300 MHz | CDCl3 | 8.66 (dd, J = 7.8, 1.8 Hz, 2H), 8.05 (d, J = 8.6 Hz, 1H), 7.87 (dd, J = 6.4, 3.2 Hz, 3H), 7.71 (dd, J = 8.6, 1.8 Hz, 1H), 7.63-7.55 (m, 3H), 7.51 (dd, J = 9.3, 4.0 Hz, 3H), 2.51 (s, 3H) | null | [('dd', ['7.8Hz', '1.8Hz'], '2H', 8.66, 8.66), ('d', ['8.6Hz'], '1H', 8.05, 8.05), ('dd', ['6.4Hz', '3.2Hz'], '3H', 7.87, 7.87), ('dd', ['8.6Hz', '1.8Hz'], '1H', 7.71, 7.71), ('m', [], '3H', 7.63, 7.55), ('dd', ['9.3Hz', '4.0Hz'], '3H', 7.51, 7.51), ('s', [], '3H', 2.51, 2.51)] | 16 | 10 | 16 |
10.1021_ol500864r | Cc1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1 | 19 | 19 | [0.1502309 0.23320314 0.32200227 0.34570316] | [0.14691699 0.36113284 0.84836274 0.54375003] | 13C NMR | 125 MHz | CDCl3 | 167.79, 159.85, 150.80, 149.77, 138.57, 138.12, 137.39, 136.03, 130.53, 130.37, 130.00, 129.11, 128.76, 128.57, 125.86, 121.89, 22.14 | null | [(167.79, None, None), (159.85, None, None), (150.8, None, None), (149.77, None, None), (138.57, None, None), (138.12, None, None), (137.39, None, None), (136.03, None, None), (130.53, None, None), (130.37, None, None), (130.0, None, None), (129.11, None, None), (128.76, None, None), (128.57, None, None), (125.86, None... | 21 | 17 | 17 |
10.1021_ol500864r | Cc1cccc2nc(-c3ccccc3)nc(-c3ccccc3)c12 | 19 | 19 | [0.40595484 0.58437501 0.55452879 0.69687506] | [0.14912627 0.73242195 0.85057205 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 8.72-8.62 (m, 2H), 8.05-7.96 (m, 1H), 7.94-7.85 (m, 2H), 7.63-7.54 (m, 3H), 7.52-7.42 (m, 3H), 7.39-7.32 (m, 1H), 7.22-7.14 (m, 1H), 2.60 (s, 3H) | null | [('m', [], '2H', 8.72, 8.62), ('m', [], '1H', 8.05, 7.96), ('m', [], '2H', 7.94, 7.85), ('m', [], '3H', 7.63, 7.54), ('m', [], '3H', 7.52, 7.42), ('m', [], '1H', 7.39, 7.32), ('m', [], '1H', 7.22, 7.14), ('s', [], '3H', 2.6, 2.6)] | 16 | 10 | 16 |
10.1021_ol500864r | Cc1cccc2nc(-c3ccccc3)nc(-c3ccccc3)c12 | 19 | 19 | [0.40595484 0.58437501 0.55452879 0.69687506] | [0.14912627 0.73242195 0.85057205 0.91093753] | 13C NMR | 125 MHz | CDCl3 | 168.00, 160.56, 152.51, 144.71, 138.59, 138.07, 130.62, 130.38, 130.06, 129.50, 128.84, 128.73, 128.33, 126.91, 126.14, 120.09, 22.33 | null | [(168.0, None, None), (160.56, None, None), (152.51, None, None), (144.71, None, None), (138.59, None, None), (138.07, None, None), (130.62, None, None), (130.38, None, None), (130.06, None, None), (129.5, None, None), (128.84, None, None), (128.73, None, None), (128.33, None, None), (126.91, None, None), (126.14, None... | 21 | 17 | 17 |
10.1021_ol500864r | CC(C)(C)c1ccc2c(-c3ccccc3)nc(-c3ccccc3)nc2c1 | 20 | 20 | [0.14995474 0.12167969 0.34437122 0.23515626] | [0.1474693 0.25039064 0.84836274 0.40507815] | 1H NMR | 300 MHz | CDCl3 | 8.69 (dd, J = 8.0, 1.7 Hz, 2H), 8.09 (dd, J = 16.7, 5.4 Hz, 2H), 7.89 (dd, J = 6.4, 3.3 Hz, 2H), 7.66-7.45 (m, 7H), 1.46 (s, 9H) | null | [('dd', ['8.0Hz', '1.7Hz'], '2H', 8.69, 8.69), ('dd', ['16.7Hz', '5.4Hz'], '2H', 8.09, 8.09), ('dd', ['6.4Hz', '3.3Hz'], '2H', 7.89, 7.89), ('m', [], '7H', 7.66, 7.45), ('s', [], '9H', 1.46, 1.46)] | 22 | 10 | 22 |
10.1021_ol500864r | CC(C)(C)c1ccc2c(-c3ccccc3)nc(-c3ccccc3)nc2c1 | 20 | 20 | [0.14995474 0.12167969 0.34437122 0.23515626] | [0.1474693 0.25039064 0.84836274 0.40507815] | 13C NMR | 125 MHz | CDCl3 | 167.81, 160.61, 157.52, 152.51, 138.60, 138.01, 130.58, 130.36, 130.05, 128.80, 128.73, 128.72, 126.76, 126.21, 124.62, 119.99, 35.69, 31.15 | null | [(167.81, None, None), (160.61, None, None), (157.52, None, None), (152.51, None, None), (138.6, None, None), (138.01, None, None), (130.58, None, None), (130.36, None, None), (130.05, None, None), (128.8, None, None), (128.73, None, None), (128.72, None, None), (126.76, None, None), (126.21, None, None), (124.62, None... | 24 | 18 | 18 |
10.1021_ol500864r | Cc1c(Cl)ccc2c(-c3ccccc3)nc(-c3ccccc3)nc12 | 20 | 20 | [0.14967859 0.44609378 0.33028706 0.55859379] | [0.14691699 0.57578127 0.84836274 0.72890626] | 1H NMR | 300 MHz | CDCl3 | 8.81-8.64 (m, 2H), 7.95-7.76 (m, 3H), 7.66-7.38 (m, 7H), 2.97 (s, 3H) | null | [('m', [], '2H', 8.81, 8.64), ('m', [], '3H', 7.95, 7.76), ('m', [], '7H', 7.66, 7.38), ('s', [], '3H', 2.97, 2.97)] | 15 | 9 | 15 |
10.1021_ol500864r | Cc1c(Cl)ccc2c(-c3ccccc3)nc(-c3ccccc3)nc12 | 20 | 20 | [0.14967859 0.44609378 0.33028706 0.55859379] | [0.14691699 0.57578127 0.84836274 0.72890626] | 13C NMR | 125 MHz | CDCl3 | 168.08, 159.43, 151.13, 138.48, 137.70, 137.18, 134.67, 130.23, 129.71, 129.52, 128.27, 128.12, 128.07, 127.52, 124.81, 119.66, 13.73 | null | [(168.08, None, None), (159.43, None, None), (151.13, None, None), (138.48, None, None), (137.7, None, None), (137.18, None, None), (134.67, None, None), (130.23, None, None), (129.71, None, None), (129.52, None, None), (128.27, None, None), (128.12, None, None), (128.07, None, None), (127.52, None, None), (124.81, Non... | 21 | 17 | 17 |
10.1021_ol500864r | O(C)c1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1 | 20 | 21 | [0.14995474 0.76796876 0.30101414 0.90234382] | [0.14691699 0.09370118 0.84836274 0.24687501] | 1H NMR | 300 MHz | CDCl3 | 8.80-8.62 (m, 2H), 8.15 (t, J = 9.2 Hz, 2H), 7.99-7.80 (m, 3H), 7.65-7.42 (m, 4H), 7.12 (d, J = 8.8 Hz, 2H), 3.92 (s, 3H) | null | [('m', [], '2H', 8.8, 8.62), ('t', ['9.2Hz'], '2H', 8.15, 8.15), ('m', [], '3H', 7.99, 7.8), ('m', [], '4H', 7.65, 7.42), ('d', ['8.8Hz'], '2H', 7.12, 7.12), ('s', [], '3H', 3.92, 3.92)] | 16 | 10 | 16 |
10.1021_ol500864r | O(C)c1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1 | 20 | 21 | [0.14995474 0.76796876 0.30101414 0.90234382] | [0.14691699 0.09370118 0.84836274 0.24687501] | 13C NMR | 125 MHz | CDCl3 | 167.94, 161.45, 160.38, 152.29, 138.53, 133.62, 132.10, 130.66, 130.40, 129.36, 128.85, 128.74, 127.30, 127.08, 121.86, 114.24, 55.71 | null | [(167.94, None, None), (161.45, None, None), (160.38, None, None), (152.29, None, None), (138.53, None, None), (133.62, None, None), (132.1, None, None), (130.66, None, None), (130.4, None, None), (129.36, None, None), (128.85, None, None), (128.74, None, None), (127.3, None, None), (127.08, None, None), (121.86, None,... | 21 | 17 | 17 |
10.1021_ol500864r | Fc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1 | 21 | 21 | [0.14995474 0.28632813 0.30101414 0.42109376] | [0.14691699 0.43632815 0.84836274 0.61601565] | 1H NMR | 300 MHz | CDCl3 | 8.76-8.63 (m, 2H), 8.13 (dd, J = 20.2, 8.4 Hz, 2H), 7.96-7.84 (m, 3H), 7.62-7.47 (m, 4H), 7.36-7.27 (m, 2H) | null | [('m', [], '2H', 8.76, 8.63), ('dd', ['20.2Hz', '8.4Hz'], '2H', 8.13, 8.13), ('m', [], '3H', 7.96, 7.84), ('m', [], '4H', 7.62, 7.47), ('m', [], '2H', 7.36, 7.27)] | 13 | 9 | 13 |
10.1021_ol500864r | Fc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1 | 21 | 21 | [0.14995474 0.28632813 0.30101414 0.42109376] | [0.14691699 0.43632815 0.84836274 0.61601565] | 13C NMR | 125 MHz | CDCl3 | 167.40, 164.20 (d, J = 250.2 Hz), 163.21, 160.44, 152.30, 138.31, 133.90, 132.44 (d, J = 8.5 Hz), 130.83, 129.52, 128.86, 128.81, 127.40, 126.94, 121.80, 115.93 (d, J = 21.7 Hz) | null | [(167.4, None, None), (164.2, 'd', 250.2), (163.21, None, None), (160.44, None, None), (152.3, None, None), (138.31, None, None), (133.9, None, None), (132.44, 'd', 8.5), (130.83, None, None), (129.52, None, None), (128.86, None, None), (128.81, None, None), (127.4, None, None), (126.94, None, None), (121.8, None, None... | 20 | 16 | 16 |
10.1021_ol500864r | C(F)(F)(F)c1cccc(-c2nc(-c3ccccc3)nc3ccccc23)c1 | 21 | 21 | [0.15050707 0.65625 0.30129029 0.77343757] | [0.1474693 0.78867193 0.84836274 0.91406257] | 1H NMR | 300 MHz | CDCl3 | 8.74-8.62 (m, 2H), 8.22-8.12 (m, 2H), 8.12-7.98 (m, 2H), 7.97-7.89 (m, 1H), 7.86 (d, J = 7.9 Hz, 1H), 7.73 (t, J = 7.7 Hz, 1H), 7.63-7.48 (m, 4H) | null | [('m', [], '2H', 8.74, 8.62), ('m', [], '2H', 8.22, 8.12), ('m', [], '2H', 8.12, 7.98), ('m', [], '1H', 7.97, 7.89), ('d', ['7.9Hz'], '1H', 7.86, 7.86), ('t', ['7.7Hz'], '1H', 7.73, 7.73), ('m', [], '4H', 7.63, 7.48)] | 13 | 11 | 13 |
10.1021_ol500864r | C(F)(F)(F)c1cccc(-c2nc(-c3ccccc3)nc3ccccc23)c1 | 21 | 21 | [0.15050707 0.65625 0.30129029 0.77343757] | [0.1474693 0.78867193 0.84836274 0.91406257] | 13C NMR | 125 MHz | CDCl3 | 166.97, 160.52, 152.33, 138.66, 138.10, 134.13, 133.67, 131.39 (d, J = 32.7 Hz), 130.97, 129.66, 129.35, 128.89, 128.86, 127.74, 127.19 (d, J = 3.8 Hz), 126.83 (d, J = 3.6 Hz), 126.53, 124.20 (d, J = 272.3 Hz), 121.67 | null | [(166.97, None, None), (160.52, None, None), (152.33, None, None), (138.66, None, None), (138.1, None, None), (134.13, None, None), (133.67, None, None), (131.39, 'd', 32.7), (130.97, None, None), (129.66, None, None), (129.35, None, None), (128.89, None, None), (128.86, None, None), (127.74, None, None), (127.19, 'd',... | 21 | 19 | 19 |
10.1021_ol500864r | c1ccc(-c2nc(-c3ccncc3)c3ccccc3n2)cc1 | 22 | 22 | [0.14995474 0.20234376 0.30073797 0.31953126] | [0.14802163 0.33476565 0.84836274 0.48789065] | 1H NMR | 300 MHz | CDCl3 | 8.97-8.82 (m, 2H), 8.74-8.62 (m, 2H), 8.20 (d, J = 8.5 Hz, 1H), 8.03 (d, J = 8.3 Hz, 1H), 7.94 (t, J = 7.7 Hz, 1H), 7.83-7.73 (m, 2H), 7.64-7.48 (m, 4H) | null | [('m', [], '2H', 8.97, 8.82), ('m', [], '2H', 8.74, 8.62), ('d', ['8.5Hz'], '1H', 8.2, 8.2), ('d', ['8.3Hz'], '1H', 8.03, 8.03), ('t', ['7.7Hz'], '1H', 7.94, 7.94), ('m', [], '2H', 7.83, 7.73), ('m', [], '4H', 7.64, 7.48)] | 13 | 9 | 13 |
10.1021_ol500864r | c1ccc(-c2nc(-c3ccncc3)c3ccccc3n2)cc1 | 22 | 22 | [0.14995474 0.20234376 0.30073797 0.31953126] | [0.14802163 0.33476565 0.84836274 0.48789065] | 13C NMR | 100 MHz | CDCl3 | 166.11, 160.61, 152.31, 150.41, 145.39, 138.01, 134.33, 131.06, 129.72, 128.89, 128.87, 127.87, 126.24, 124.60, 121.45 | null | [(166.11, None, None), (160.61, None, None), (152.31, None, None), (150.41, None, None), (145.39, None, None), (138.01, None, None), (134.33, None, None), (131.06, None, None), (129.72, None, None), (128.89, None, None), (128.87, None, None), (127.87, None, None), (126.24, None, None), (124.6, None, None), (121.45, Non... | 19 | 15 | 15 |
10.1021_ol500864r | Cc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1C | 22 | 22 | [0.14995474 0.52890627 0.30073797 0.66015625] | [0.14802163 0.67734381 0.84836274 0.85859379] | 1H NMR | 300 MHz | CDCl3 | 8.70 (dd, J = 7.9, 1.8 Hz, 2H), 8.22-8.08 (m, 2H), 7.90-7.82 (m, 1H), 7.68 (s, 1H), 7.61 (d, J = 7.7 Hz, 1H), 7.57-7.46 (m, 4H), 7.34 (d, J = 7.7 Hz, 1H), 2.40 (s, 3H), 2.39 (s, 3H) | null | [('dd', ['7.9Hz', '1.8Hz'], '2H', 8.7, 8.7), ('m', [], '2H', 8.22, 8.08), ('m', [], '1H', 7.9, 7.82), ('s', [], '1H', 7.68, 7.68), ('d', ['7.7Hz'], '1H', 7.61, 7.61), ('m', [], '4H', 7.57, 7.46), ('d', ['7.7Hz'], '1H', 7.34, 7.34), ('s', [], '3H', 2.4, 2.4), ('s', [], '3H', 2.39, 2.39)] | 18 | 12 | 18 |
10.1021_ol500864r | Cc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1C | 22 | 22 | [0.14995474 0.52890627 0.30073797 0.66015625] | [0.14802163 0.67734381 0.84836274 0.85859379] | 13C NMR | 125 MHz | CDCl3 | 168.72, 160.43, 152.14, 139.07, 138.53, 137.20, 135.50, 133.63, 131.47, 130.65, 129.94, 129.28, 128.90, 128.71, 127.99, 127.43, 127.05, 121.99, 20.17, 20.04 | null | [(168.72, None, None), (160.43, None, None), (152.14, None, None), (139.07, None, None), (138.53, None, None), (137.2, None, None), (135.5, None, None), (133.63, None, None), (131.47, None, None), (130.65, None, None), (129.94, None, None), (129.28, None, None), (128.9, None, None), (128.71, None, None), (127.99, None,... | 22 | 20 | 20 |
10.1021_ol500864r | c1ccc(-c2nc(C3CC3)c3ccccc3n2)cc1 | 23 | 23 | [0.14995474 0.09472657 0.30101414 0.18769532] | [0.14802163 0.20312502 0.85057205 0.38437502] | 1H NMR | 300 MHz | CDCl3 | 8.70-8.50 (m, 2H), 8.29 (d, J = 8.3 Hz, 1H), 8.05 (d, J = 8.4 Hz, 1H), 7.91-7.79 (m, 1H), 7.67-7.55 (m, 1H), 7.55-7.42 (m, 3H), 2.87-2.74 (m, 1H), 1.54 (dd, J = 5.6, 2.0 Hz, 2H), 1.27-1.24 (m, 2H) | null | [('m', [], '2H', 8.7, 8.5), ('d', ['8.3Hz'], '1H', 8.29, 8.29), ('d', ['8.4Hz'], '1H', 8.05, 8.05), ('m', [], '1H', 7.91, 7.79), ('m', [], '1H', 7.67, 7.55), ('m', [], '3H', 7.55, 7.42), ('m', [], '1H', 2.87, 2.74), ('dd', ['5.6Hz', '2.0Hz'], '2H', 1.54, 1.54), ('m', [], '2H', 1.27, 1.24)] | 14 | 9 | 14 |
10.1021_ol500864r | c1ccc(-c2nc(C3CC3)c3ccccc3n2)cc1 | 23 | 23 | [0.14995474 0.09472657 0.30101414 0.18769532] | [0.14802163 0.20312502 0.85057205 0.38437502] | 13C NMR | 126 MHz | CDCl3 | 171.61, 159.41, 149.95, 138.05, 132.76, 129.82, 128.82, 127.99, 127.95, 126.14, 123.87, 122.55, 12.49, 11.62 | null | [(171.61, None, None), (159.41, None, None), (149.95, None, None), (138.05, None, None), (132.76, None, None), (129.82, None, None), (128.82, None, None), (127.99, None, None), (127.95, None, None), (126.14, None, None), (123.87, None, None), (122.55, None, None), (12.49, None, None), (11.62, None, None)] | 17 | 14 | 14 |
10.1021_ol500864r | c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 | 23 | 23 | [0.15105939 0.40078126 0.3073658 0.49296878] | [0.14691699 0.50703129 0.84836274 0.66328129] | 1H NMR | 300 MHz | CDCl3 | 7.88 (d, J = 8.0 Hz, 1H), 7.74-7.65 (m, 2H), 7.46 (m, 3H), 7.38-7.27 (m, 4H), 7.26-7.18 (m, 2H), 7.16-7.07 (m, 2H), 5.46 (s, 2H) | null | [('d', ['8.0Hz'], '1H', 7.88, 7.88), ('m', [], '2H', 7.74, 7.65), ('m', [], '3H', 7.46, 7.46), ('m', [], '4H', 7.38, 7.27), ('m', [], '2H', 7.26, 7.18), ('m', [], '2H', 7.16, 7.07), ('s', [], '2H', 5.46, 5.46)] | 16 | 11 | 16 |
10.1021_ol500864r | c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 | 23 | 23 | [0.15105939 0.40078126 0.3073658 0.49296878] | [0.14691699 0.50703129 0.84836274 0.66328129] | 13C NMR | 125 MHz | CDCl3 | 154.15, 143.15, 136.37, 136.03, 130.04, 129.89, 129.24, 129.04, 128.73, 127.75, 125.94, 123.01, 122.65, 119.97, 110.51, 48.35 | null | [(154.15, None, None), (143.15, None, None), (136.37, None, None), (136.03, None, None), (130.04, None, None), (129.89, None, None), (129.24, None, None), (129.04, None, None), (128.73, None, None), (127.75, None, None), (125.94, None, None), (123.01, None, None), (122.65, None, None), (119.97, None, None), (110.51, No... | 20 | 16 | 16 |
10.1021_ol500864r | Clc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1 | 23 | 23 | [0.15133554 0.70703132 0.34299042 0.79921876] | [0.1474693 0.81718753 0.84836274 0.91406257] | 1H NMR | 300 MHz | CDCl3 | 7.87 (d, J = 7.9 Hz, 1H), 7.65-7.58 (m, 2H), 7.45-7.38 (m, 2H), 7.36-7.22 (m, 6H), 7.14-7.05 (m, 2H), 5.44 (s, 2H) | null | [('d', ['7.9Hz'], '1H', 7.87, 7.87), ('m', [], '2H', 7.65, 7.58), ('m', [], '2H', 7.45, 7.38), ('m', [], '6H', 7.36, 7.22), ('m', [], '2H', 7.14, 7.05), ('s', [], '2H', 5.44, 5.44)] | 15 | 10 | 15 |
10.1021_ol500864r | Clc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1 | 23 | 23 | [0.15133554 0.70703132 0.34299042 0.79921876] | [0.1474693 0.81718753 0.84836274 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 153.17, 143.21, 136.46, 136.37, 136.34, 130.74, 129.40, 129.31, 128.67, 128.15, 126.07, 123.57, 123.14, 120.25, 110.74, 48.59 | null | [(153.17, None, None), (143.21, None, None), (136.46, None, None), (136.37, None, None), (136.34, None, None), (130.74, None, None), (129.4, None, None), (129.31, None, None), (128.67, None, None), (128.15, None, None), (126.07, None, None), (123.57, None, None), (123.14, None, None), (120.25, None, None), (110.74, Non... | 20 | 16 | 16 |
10.1021_ol500864r | Fc1ccccc1-c1nc2ccccc2n1Cc1ccccc1 | 24 | 24 | [0.15050707 0.16962891 0.3073658 0.27890627] | [0.14802163 0.28828126 0.84946742 0.49453126] | 1H NMR | 400 MHz | CDCl3 | 7.89 (d, J = 8.0 Hz, 1H), 7.64 (td, J = 7.4, 1.8 Hz, 1H), 7.53 (m, 1H), 7.36-7.29 (m, 2H), 7.25 (m, 6H), 7.03 (dd, J = 7.3, 2.6 Hz, 2H), 5.37 (s, 2H) | null | [('d', ['8.0Hz'], '1H', 7.89, 7.89), ('td', ['7.4Hz', '1.8Hz'], '1H', 7.64, 7.64), ('m', [], '1H', 7.53, 7.53), ('m', [], '2H', 7.36, 7.29), ('m', [], '6H', 7.25, 7.25), ('dd', ['7.3Hz', '2.6Hz'], '2H', 7.03, 7.03), ('s', [], '2H', 5.37, 5.37)] | 15 | 12 | 15 |
10.1021_ol500864r | Fc1ccccc1-c1nc2ccccc2n1Cc1ccccc1 | 24 | 24 | [0.15050707 0.16962891 0.3073658 0.27890627] | [0.14802163 0.28828126 0.84946742 0.49453126] | 13C NMR | 100 MHz | CDCl3 | 160.20 (d, J = 249.7 Hz), 149.30, 143.40, 135.90, 135.36, 132.46, 132.19, 132.11, 128.79, 127.79, 126.53, 124.74, 124.70, 123.19, 122.58, 120.17,118.60 (d, J = 14.7 Hz),116.12 (d, J = 21.5 Hz) | null | [(160.2, 'd', 249.7), (149.3, None, None), (143.4, None, None), (135.9, None, None), (135.36, None, None), (132.46, None, None), (132.19, None, None), (132.11, None, None), (128.79, None, None), (127.79, None, None), (126.53, None, None), (124.74, None, None), (124.7, None, None), (123.19, None, None), (122.58, None, N... | 20 | 18 | 18 |
10.1021_ol500864r | C(F)(F)(F)c1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1 | 24 | 24 | [0.15105939 0.53984378 0.32835395 0.63203129] | [0.14802163 0.65000006 0.84946742 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 8.01 (s, 1H), 7.92 (d, J = 8.0 Hz, 1H), 7.86 (d, J = 7.7 Hz, 1H), 7.75 (d, J = 8.0 Hz, 1H), 7.59 (t, J = 7.8 Hz, 1H), 7.43-7.30 (m, 6H), 7.12 (d, J = 7.3 Hz, 2H), 5.47 (s, 2H) | null | [('s', [], '1H', 8.01, 8.01), ('d', ['8.0Hz'], '1H', 7.92, 7.92), ('d', ['7.7Hz'], '1H', 7.86, 7.86), ('d', ['8.0Hz'], '1H', 7.75, 7.75), ('t', ['7.8Hz'], '1H', 7.59, 7.59), ('m', [], '6H', 7.43, 7.3), ('d', ['7.3Hz'], '2H', 7.12, 7.12), ('s', [], '2H', 5.47, 5.47)] | 15 | 12 | 15 |
10.1021_ol500864r | C(F)(F)(F)c1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1 | 24 | 24 | [0.15105939 0.53984378 0.32835395 0.63203129] | [0.14802163 0.65000006 0.84946742 0.85781251] | 13C NMR | 125 MHz | CDCl3 | 152.62, 143.12, 136.42, 136.22, 132.49, 131.54 (d, J = 32.8 Hz), 131.07, 129.52, 129.41, 128.24, 126.79 (d, J = 3.6 Hz), 126.55 (d, J = 3.8 Hz), 126.07, 123.86 (d, J = 272.6 Hz), 123.85, 123.29, 120.38, 110.75, 48.63 | null | [(152.62, None, None), (143.12, None, None), (136.42, None, None), (136.22, None, None), (132.49, None, None), (131.54, 'd', 32.8), (131.07, None, None), (129.52, None, None), (129.41, None, None), (128.24, None, None), (126.79, 'd', 3.6), (126.55, 'd', 3.8), (126.07, None, None), (123.86, 'd', 272.6), (123.85, None, N... | 21 | 19 | 19 |
10.1021_ol500864r | [N+](=O)([O-])c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1 | 25 | 25 | [0.15147363 0.09492188 0.35458912 0.18710938] | [0.14802163 0.20488282 0.85057205 0.35800783] | 1H NMR | 300 MHz | CDCl3 | 8.32-8.26 (m, 2H), 7.92-7.82 (m, 3H), 7.41-7.25 (m, 6H), 7.08 (dd, J = 7.5, 1.9 Hz, 2H), 5.47 (s, 2H) | null | [('m', [], '2H', 8.32, 8.26), ('m', [], '3H', 7.92, 7.82), ('m', [], '6H', 7.41, 7.25), ('dd', ['7.5Hz', '1.9Hz'], '2H', 7.08, 7.08), ('s', [], '2H', 5.47, 5.47)] | 15 | 10 | 15 |
10.1021_ol500864r | [N+](=O)([O-])c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1 | 25 | 25 | [0.15147363 0.09492188 0.35458912 0.18710938] | [0.14802163 0.20488282 0.85057205 0.35800783] | 13C NMR | 125 MHz | CDCl3 | 151.43, 148.43, 143.09, 136.39, 136.21, 135.74, 130.08, 129.31, 128.15, 125.71, 124.07, 123.92, 123.32, 120.43, 110.62, 48.47 | null | [(151.43, None, None), (148.43, None, None), (143.09, None, None), (136.39, None, None), (136.21, None, None), (135.74, None, None), (130.08, None, None), (129.31, None, None), (128.15, None, None), (125.71, None, None), (124.07, None, None), (123.92, None, None), (123.32, None, None), (120.43, None, None), (110.62, No... | 20 | 16 | 16 |
10.1021_ol500864r | O(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1 | 25 | 25 | [0.15133554 0.37246095 0.35845537 0.46484379] | [0.14857395 0.48281251 0.84891508 0.66171881] | 1H NMR | 300 MHz | CDCl3 | 7.84 (d, J = 7.8 Hz, 1H), 7.66-7.57 (m, 2H), 7.37-7.25 (m, 4H), 7.22-7.07 (m, 4H), 6.95 (d, J = 8.9 Hz, 2H), 5.43 (s, 2H), 3.83 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.66, 7.57), ('m', [], '4H', 7.37, 7.25), ('m', [], '4H', 7.22, 7.07), ('d', ['8.9Hz'], '2H', 6.95, 6.95), ('s', [], '2H', 5.43, 5.43), ('s', [], '3H', 3.83, 3.83)] | 18 | 11 | 18 |
10.1021_ol500864r | O(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1 | 25 | 25 | [0.15133554 0.37246095 0.35845537 0.46484379] | [0.14857395 0.48281251 0.84891508 0.66171881] | 13C NMR | 125 MHz | CDCl3 | 160.87, 154.15, 143.14, 136.49, 136.09, 130.65, 129.04, 127.71, 125.90, 122.74, 122.54, 122.33, 119.71, 114.16, 110.34, 55.34, 48.34 | null | [(160.87, None, None), (154.15, None, None), (143.14, None, None), (136.49, None, None), (136.09, None, None), (130.65, None, None), (129.04, None, None), (127.71, None, None), (125.9, None, None), (122.74, None, None), (122.54, None, None), (122.33, None, None), (119.71, None, None), (114.16, None, None), (110.34, Non... | 21 | 17 | 17 |
10.1021_ol500864r | c1coc(-c2nc3ccccc3n2Cc2ccccc2)c1 | 25 | 25 | [0.1502309 0.70664068 0.29438629 0.7988282 ] | [0.1474693 0.81718753 0.84781045 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.89-7.82 (m, 1H), 7.59 (dd, J = 1.8, 0.8 Hz, 1H), 7.36-7.29 (m, 5H), 7.28-7.24 (m, 1H), 7.20-7.13 (m, 2H), 7.10 (dd, J = 3.5, 0.7 Hz, 1H), 6.58 (dd, J = 3.5, 1.8 Hz, 1H), 5.73 (s, 2H) | null | [('m', [], '1H', 7.89, 7.82), ('dd', ['1.8Hz', '0.8Hz'], '1H', 7.59, 7.59), ('m', [], '5H', 7.36, 7.29), ('m', [], '1H', 7.28, 7.24), ('m', [], '2H', 7.2, 7.13), ('dd', ['3.5Hz', '0.7Hz'], '1H', 7.1, 7.1), ('dd', ['3.5Hz', '1.8Hz'], '1H', 6.58, 6.58), ('s', [], '2H', 5.73, 5.73)] | 14 | 11 | 14 |
10.1021_ol500864r | c1coc(-c2nc3ccccc3n2Cc2ccccc2)c1 | 25 | 25 | [0.1502309 0.70664068 0.29438629 0.7988282 ] | [0.1474693 0.81718753 0.84781045 0.91406257] | 13C NMR | 125 MHz | CDCl3 | 145.20, 144.44, 144.04, 143.07, 136.34, 135.73, 128.89, 127.72, 126.22, 123.24, 122.90, 119.88, 112.72, 111.95, 109.96, 48.29 | null | [(145.2, None, None), (144.44, None, None), (144.04, None, None), (143.07, None, None), (136.34, None, None), (135.73, None, None), (128.89, None, None), (127.72, None, None), (126.22, None, None), (123.24, None, None), (122.9, None, None), (119.88, None, None), (112.72, None, None), (111.95, None, None), (109.96, None... | 18 | 16 | 16 |
10.1021_ol500864r | c1ccc(Cn2c(-c3cccc4ccccc34)nc3ccccc32)cc1 | 26 | 26 | [0.14995474 0.20664063 0.30708965 0.29843752] | [0.14802163 0.31640625 0.84946742 0.52343754] | 1H NMR | 400 MHz | CDCl3 | 8.00-7.88 (m, 3H), 7.79 (d, J = 8.4 Hz, 1H), 7.57 (dd, J = 7.0, 1.2 Hz, 1H), 7.53-7.42 (m, 3H), 7.36-7.32 (m, 1H), 7.31-7.26 (m, 2H), 7.20-7.13 (m, 3H), 6.94-6.85 (m, 2H), 5.20 (s, 2H) | null | [('m', [], '3H', 8.0, 7.88), ('d', ['8.4Hz'], '1H', 7.79, 7.79), ('dd', ['7.0Hz', '1.2Hz'], '1H', 7.57, 7.57), ('m', [], '3H', 7.53, 7.42), ('m', [], '1H', 7.36, 7.32), ('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.2, 7.13), ('m', [], '2H', 6.94, 6.85), ('s', [], '2H', 5.2, 5.2)] | 18 | 15 | 18 |
10.1021_ol500864r | c1ccc(Cn2c(-c3cccc4ccccc34)nc3ccccc32)cc1 | 26 | 26 | [0.14995474 0.20664063 0.30708965 0.29843752] | [0.14802163 0.31640625 0.84946742 0.52343754] | 13C NMR | 125MHz | CDCl3 | 153.06, 143.49, 136.23, 135.32, 133.73, 132.45, 130.59, 128.91, 128.89, 128.56, 127.87, 127.79, 127.42, 126.65, 126.61, 125.62, 125.09, 123.24, 122.75, 120.33, 110.86, 48.44 | null | [(153.06, None, None), (143.49, None, None), (136.23, None, None), (135.32, None, None), (133.73, None, None), (132.45, None, None), (130.59, None, None), (128.91, None, None), (128.89, None, None), (128.56, None, None), (127.87, None, None), (127.79, None, None), (127.42, None, None), (126.65, None, None), (126.61, No... | 24 | 22 | 22 |
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