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_adsc.201700218 | S(CC(C#N)CCC(=O)Cc1ccccc1)C(F)(F)F | 4 | 4 | [0.16044882 0.32265626 0.38524286 0.37812501] | [0.40208859 0.3121094 0.84836274 0.37929689] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.27 (m, 3H), 7.23-7.19 (m, 2H), 3.73 (s, 2H), 3.05-3.02 (m, 2H), 3.01-2.93 (m, 1H), 2.80-2.64 (m, 2H), 2.09-1.99 (m, 1H), 1.86-1.76 (m, 1H) | null | [('m', [], '3H', 7.38, 7.27), ('m', [], '2H', 7.23, 7.19), ('s', [], '2H', 3.73, 3.73), ('m', [], '2H', 3.05, 3.02), ('m', [], '1H', 3.01, 2.93), ('m', [], '2H', 2.8, 2.64), ('m', [], '1H', 2.09, 1.99), ('m', [], '1H', 1.86, 1.76)] | 14 | 8 | 14 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)Cc1ccccc1)C(F)(F)F | 4 | 4 | [0.16044882 0.32265626 0.38524286 0.37812501] | [0.40208859 0.3121094 0.84836274 0.37929689] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)Cc1ccccc1)C(F)(F)F | 4 | 4 | [0.16044882 0.32265626 0.38524286 0.37812501] | [0.40208859 0.3121094 0.84836274 0.37929689] | 13C NMR | 100 MHz | CDCl3 | 206.1, 133.4, 130.2 (q, JC-F = 305.0 Hz), 129.3, 128.9, 127.3, 119.1, 50.1, 38.2, 32.0, 31.4 (q, JC-F = 2.2 Hz), 25.3 | null | [(206.1, None, None), (133.4, None, None), (130.2, 'q', 305.0), (129.3, None, None), (128.9, None, None), (127.3, None, None), (119.1, None, None), (50.1, None, None), (38.2, None, None), (32.0, None, None), (31.4, 'q', 2.2), (25.3, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)C1CCCCC1)C(F)(F)F | 4 | 4 | [0.15354483 0.46875004 0.35735072 0.52500002] | [0.36784479 0.45937501 0.84836274 0.52812503] | 1H NMR | 400 MHz | CDCl3 | 3.11-3.07 (m, 2H), 3.06-2.97 (m, 1H), 2.74-2.68 (m, 2H), 2.40-2.30 (m, 1H), 2.12-2.02 (m, 1H), 1.90-1.74 (m, 5H), 1.70-1.63 (m, 1H), 1.40-1.13 (m, 5H) | null | [('m', [], '2H', 3.11, 3.07), ('m', [], '1H', 3.06, 2.97), ('m', [], '2H', 2.74, 2.68), ('m', [], '1H', 2.4, 2.3), ('m', [], '1H', 2.12, 2.02), ('m', [], '5H', 1.9, 1.74), ('m', [], '1H', 1.7, 1.63), ('m', [], '5H', 1.4, 1.13)] | 18 | 8 | 18 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)C1CCCCC1)C(F)(F)F | 4 | 4 | [0.15354483 0.46875004 0.35735072 0.52500002] | [0.36784479 0.45937501 0.84836274 0.52812503] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)C1CCCCC1)C(F)(F)F | 4 | 4 | [0.15354483 0.46875004 0.35735072 0.52500002] | [0.36784479 0.45937501 0.84836274 0.52812503] | 13C NMR | 100 MHz | CDCl3 | 211.7, 130.3 (q, JC-F = 305.0 Hz), 119.2, 50.8, 36.9, 32.1, 31.5 (q, JC-F = 2.3 Hz), 28.5, 28.4, 25.7, 25.5, 25.4, 25.3 | null | [(211.7, None, None), (130.3, 'q', 305.0), (119.2, None, None), (50.8, None, None), (36.9, None, None), (32.1, None, None), (31.5, 'q', 2.3), (28.5, None, None), (28.4, None, None), (25.7, None, None), (25.5, None, None), (25.4, None, None), (25.3, None, None)] | 13 | 11 | 13 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)CCCCC)C(F)(F)F | 4 | 4 | [0.15685874 0.61796878 0.40153628 0.67109379] | [0.41893435 0.60820315 0.84946742 0.67617189] | 1H NMR | 400 MHz | CDCl3 | 3.11-3.07 (m, 2H), 3.07-2.99 (m, 1H), 2.75-2.60 (m, 2H), 2.42 (t, J = 7.2 Hz, 2H), 2.13-2.02 (m, 1H), 1.87-1.77 (m, 1H), 1.62-1.53 (m, 2H), 1.36-1.22 (m, 4H), 0.88 (t, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 3.11, 3.07), ('m', [], '1H', 3.07, 2.99), ('m', [], '2H', 2.75, 2.6), ('t', ['7.2Hz'], '2H', 2.42, 2.42), ('m', [], '1H', 2.13, 2.02), ('m', [], '1H', 1.87, 1.77), ('m', [], '2H', 1.62, 1.53), ('m', [], '4H', 1.36, 1.22), ('t', ['6.8Hz'], '3H', 0.88, 0.88)] | 18 | 9 | 18 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)CCCCC)C(F)(F)F | 4 | 4 | [0.15685874 0.61796878 0.40153628 0.67109379] | [0.41893435 0.60820315 0.84946742 0.67617189] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)CCCCC)C(F)(F)F | 4 | 4 | [0.15685874 0.61796878 0.40153628 0.67109379] | [0.41893435 0.60820315 0.84946742 0.67617189] | 13C NMR | 100 MHz | CDCl3 | 208.8, 130.3 (q, JC-F = 305.1 Hz), 119.2, 42.9, 38.9, 32.1, 31.5 (q, JC-F = 2.3 Hz), 31.3, 25.3, 23.4, 22.4, 13.8 | null | [(208.8, None, None), (130.3, 'q', 305.1), (119.2, None, None), (42.9, None, None), (38.9, None, None), (32.1, None, None), (31.5, 'q', 2.3), (31.3, None, None), (25.3, None, None), (23.4, None, None), (22.4, None, None), (13.8, None, None)] | 12 | 12 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1cccs1)C(F)(F)F | 4 | 4 | [0.15133554 0.78046879 0.35127521 0.83359381] | [0.36839711 0.7753907 0.85112439 0.84375007] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1cccs1)C(F)(F)F | 4 | 4 | [0.15133554 0.78046879 0.35127521 0.83359381] | [0.36839711 0.7753907 0.85112439 0.84375007] | 13C NMR | 100 MHz | CDCl3 | 190.5, 143.2, 134.3, 132.3, 130.2 (q, JC-F = 305.0 Hz), 128.3, 119.3, 35.6, 32.3, 31.5 (q, JC-F = 2.2 Hz), 25.8 | null | [(190.5, None, None), (143.2, None, None), (134.3, None, None), (132.3, None, None), (130.2, 'q', 305.0), (128.3, None, None), (119.3, None, None), (35.6, None, None), (32.3, None, None), (31.5, 'q', 2.2), (25.8, None, None)] | 11 | 11 | 11 |
10.1002_adsc.201700218 | C=CCCC(C#N)(O)c1cccc2c1oc1ccccc12 | 5 | 5 | [0.15078323 0.11240235 0.34630433 0.18603517] | [0.36259777 0.10781251 0.85057205 0.19453126] | 1H NMR | 400 MHz | CDCl3 | 7.96-7.89 (m, 2H), 7.66-7.61 (m, 2H), 7.52-7.46 (m, 1H), 7.38 (dd, J = 7.6, 7.6 Hz, 1H), 7.33 (dd, J = 7.6, 7.6 Hz, 1H), 5.87-5.76 (m, 1H), 5.11-5.04 (m, 1H), 5.02-4.97 (m, 1H), 4.07-4.01 (m, 1H), 2.58-2.41 (m, 2H), 2.40-2.24 (m, 2H) | null | [('m', [], '2H', 7.96, 7.89), ('m', [], '2H', 7.66, 7.61), ('m', [], '1H', 7.52, 7.46), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.38, 7.38), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 5.87, 5.76), ('m', [], '1H', 5.11, 5.04), ('m', [], '1H', 5.02, 4.97), ('m', [], '1H', 4.07, 4.01), ('m', [], '2H', 2.58, 2.... | 15 | 12 | 15 |
10.1002_adsc.201700218 | C=CCCC(C#N)(O)c1cccc2c1oc1ccccc12 | 5 | 5 | [0.15078323 0.11240235 0.34630433 0.18603517] | [0.36259777 0.10781251 0.85057205 0.19453126] | 13C NMR | 100 MHz | CDCl3 | 155.9, 151.7, 136.5, 127.7, 125.4, 123.7, 123.3, 123.2, 122.8, 121.6, 120.6, 119.9, 115.9, 112.0, 72.0, 39.6, 28.4 | null | [(155.9, None, None), (151.7, None, None), (136.5, None, None), (127.7, None, None), (125.4, None, None), (123.7, None, None), (123.3, None, None), (123.2, None, None), (122.8, None, None), (121.6, None, None), (120.6, None, None), (119.9, None, None), (115.9, None, None), (112.0, None, None), (72.0, None, None), (39.6... | 18 | 18 | 17 |
10.1002_adsc.201700218 | S(CC(C#N)CC(C(=O)c1ccccc1)(C)C)C(F)(F)F | 5 | 5 | [0.15064514 0.76093754 0.35403681 0.81718753] | [0.36922559 0.75625001 0.84836274 0.82421882] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.66 (m, 2H), 7.53-7.48 (m, 1H), 7.46-7.40 (m, 2H), 3.20-3.06 (m, 2H), 2.95-2.87 (m, 1H), 2.19-2.05 (m, 2H), 1.52 (s, 3H), 1.46 (s, 3H) | null | [('m', [], '2H', 7.7, 7.66), ('m', [], '1H', 7.53, 7.48), ('m', [], '2H', 7.46, 7.4), ('m', [], '2H', 3.2, 3.06), ('m', [], '1H', 2.95, 2.87), ('m', [], '2H', 2.19, 2.05), ('s', [], '3H', 1.52, 1.52), ('s', [], '3H', 1.46, 1.46)] | 16 | 7 | 16 |
10.1002_adsc.201700218 | S(CC(C#N)CC(C(=O)c1ccccc1)(C)C)C(F)(F)F | 5 | 5 | [0.15064514 0.76093754 0.35403681 0.81718753] | [0.36922559 0.75625001 0.84836274 0.82421882] | 19F NMR | 376 MHz | CDCl3 | -40.9 (s) | null | [(-40.9, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CC(C(=O)c1ccccc1)(C)C)C(F)(F)F | 5 | 5 | [0.15064514 0.76093754 0.35403681 0.81718753] | [0.36922559 0.75625001 0.84836274 0.82421882] | 13C NMR | 100 MHz | CDCl3 | 207.2, 137.7, 131.6, 130.3 (q, JC-F = 305.2 Hz), 128.3, 127.9, 120.5, 47.4, 42.2, 32.9 (q, JC-F = 2.2 Hz), 29.3, 26.9, 25.3 | null | [(207.2, None, None), (137.7, None, None), (131.6, None, None), (130.3, 'q', 305.2), (128.3, None, None), (127.9, None, None), (120.5, None, None), (47.4, None, None), (42.2, None, None), (32.9, 'q', 2.2), (29.3, None, None), (26.9, None, None), (25.3, None, None)] | 15 | 12 | 13 |
10.1002_adsc.201700218 | S(CC(C)(C#N)CCC(=O)c1ccccc1)C(F)(F)F | 6 | 6 | [0.1557541 0.09736329 0.35790303 0.15263673] | [0.37447262 0.08862306 0.84836274 0.15742188] | 19F NMR | 376 MHz | CDCl3 | -40.8 (s) | null | [(-40.8, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C)(C#N)CCC(=O)c1ccccc1)C(F)(F)F | 6 | 6 | [0.1557541 0.09736329 0.35790303 0.15263673] | [0.37447262 0.08862306 0.84836274 0.15742188] | 13C NMR | 100 MHz | CDCl3 | 197.4, 136.2, 133.6, 130.1 (q, JC-F = 304.8 Hz), 128.7, 128.0, 121.4, 38.0 (q, JC-F = 2.2 Hz), 37.1, 34.0, 32.3, 23.5 | null | [(197.4, None, None), (136.2, None, None), (133.6, None, None), (130.1, 'q', 304.8), (128.7, None, None), (128.0, None, None), (121.4, None, None), (38.0, 'q', 2.2), (37.1, None, None), (34.0, None, None), (32.3, None, None), (23.5, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1ccccc1)C(F)(F)F | 6 | 6 | [0.15133554 0.25000002 0.37612959 0.30625002] | [0.39435614 0.23710939 0.84946742 0.32460939] | 1H NMR | 400 MHz | CDCl3 | 7.97-7.93 (m, 2H), 7.61-7.55 (m, 1H), 7.50-7.45 (m, 2H), 3.13 (d, J = 7.2 Hz, 2H), 3.08 (t, J = 6.4 Hz, 2H), 3.00-2.91 (m, 1H), 2.08-1.72 (m, 4H) | null | [('m', [], '2H', 7.97, 7.93), ('m', [], '1H', 7.61, 7.55), ('m', [], '2H', 7.5, 7.45), ('d', ['7.2Hz'], '2H', 3.13, 3.13), ('t', ['6.4Hz'], '2H', 3.08, 3.08), ('m', [], '1H', 3.0, 2.91), ('m', [], '4H', 2.08, 1.72)] | 14 | 8 | 14 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1ccccc1)C(F)(F)F | 6 | 6 | [0.15133554 0.25000002 0.37612959 0.30625002] | [0.39435614 0.23710939 0.84946742 0.32460939] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1ccccc1)C(F)(F)F | 6 | 6 | [0.15133554 0.25000002 0.37612959 0.30625002] | [0.39435614 0.23710939 0.84946742 0.32460939] | 13C NMR | 100 MHz | CDCl3 | 198.7, 136.6, 133.3, 130.3 (q, JC-F = 305.1 Hz), 128.7, 127.9, 119.5, 37.2, 32.9, 31.3 (q, JC-F = 2.3 Hz), 30.8, 21.1 | null | [(198.7, None, None), (136.6, None, None), (133.3, None, None), (130.3, 'q', 305.1), (128.7, None, None), (127.9, None, None), (119.5, None, None), (37.2, None, None), (32.9, None, None), (31.3, 'q', 2.3), (30.8, None, None), (21.1, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1ccc(C)cc1)C(F)(F)F | 6 | 6 | [0.15326867 0.41406254 0.40015548 0.47031252] | [0.41534426 0.40468751 0.85278131 0.47187504] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 8.4 Hz, 2H), 7.27 (d, J = 8.0 Hz, 2H), 3.12 (d, J = 7.2 Hz, 2H), 3.04 (t, J = 6.8 Hz, 2H), 3.00-2.90 (m, 1H), 2.42 (s, 3H), 2.08-1.71 (m, 4H) | null | [('d', ['8.4Hz'], '2H', 7.85, 7.85), ('d', ['8.0Hz'], '2H', 7.27, 7.27), ('d', ['7.2Hz'], '2H', 3.12, 3.12), ('t', ['6.8Hz'], '2H', 3.04, 3.04), ('m', [], '1H', 3.0, 2.9), ('s', [], '3H', 2.42, 2.42), ('m', [], '4H', 2.08, 1.71)] | 16 | 8 | 16 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1ccc(C)cc1)C(F)(F)F | 6 | 6 | [0.15326867 0.41406254 0.40015548 0.47031252] | [0.41534426 0.40468751 0.85278131 0.47187504] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1ccc(C)cc1)C(F)(F)F | 6 | 6 | [0.15326867 0.41406254 0.40015548 0.47031252] | [0.41534426 0.40468751 0.85278131 0.47187504] | 13C NMR | 100 MHz | CDCl3 | 198.4, 144.2, 134.1, 129.8 (q, JC-F = 305.2 Hz), 129.3, 128.1, 119.5, 37.1, 32.9, 31.3 (q, JC-F = 2.3 Hz), 30.9, 21.6, 21.2 | null | [(198.4, None, None), (144.2, None, None), (134.1, None, None), (129.8, 'q', 305.2), (129.3, None, None), (128.1, None, None), (119.5, None, None), (37.1, None, None), (32.9, None, None), (31.3, 'q', 2.3), (30.9, None, None), (21.6, None, None), (21.2, None, None)] | 15 | 13 | 13 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1ccc(Br)cc1)C(F)(F)F | 6 | 6 | [0.15685874 0.56796877 0.41589658 0.62890625] | [0.4330185 0.55234377 0.84946742 0.63984379] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.78 (m, 2H), 7.63-7.58 (m, 2H), 3.15-3.10 (m, 2H), 3.03 (t, J = 6.8 Hz, 2H), 2.99-2.90 (m, 1H), 2.07-1.71 (m, 4H) | null | [('m', [], '2H', 7.83, 7.78), ('m', [], '2H', 7.63, 7.58), ('m', [], '2H', 3.15, 3.1), ('t', ['6.8Hz'], '2H', 3.03, 3.03), ('m', [], '1H', 2.99, 2.9), ('m', [], '4H', 2.07, 1.71)] | 13 | 7 | 13 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1ccc(Br)cc1)C(F)(F)F | 6 | 6 | [0.15685874 0.56796877 0.41589658 0.62890625] | [0.4330185 0.55234377 0.84946742 0.63984379] | 19F NMR | 376 MHz | CDCl3 | -40.9 (s) | null | [(-40.9, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1ccc(Br)cc1)C(F)(F)F | 6 | 6 | [0.15685874 0.56796877 0.41589658 0.62890625] | [0.4330185 0.55234377 0.84946742 0.63984379] | 13C NMR | 100 MHz | CDCl3 | 197.6, 135.2, 132.0, 130.3 (q, JC-F = 305.1 Hz), 129.4, 128.5, 119.4, 37.2, 32.9, 31.3 (q, JC-F = 2.3 Hz), 30.7, 21.0 | null | [(197.6, None, None), (135.2, None, None), (132.0, None, None), (130.3, 'q', 305.1), (129.4, None, None), (128.5, None, None), (119.4, None, None), (37.2, None, None), (32.9, None, None), (31.3, 'q', 2.3), (30.7, None, None), (21.0, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1cccs1)C(F)(F)F | 7 | 7 | [0.15837762 0.24726563 0.37833887 0.30000001] | [0.39601308 0.23750001 0.84781045 0.30546878] | 1H NMR | 400 MHz | CDCl3 | 7.72 (dd, J = 4.0, 1.2 Hz, 1H), 7.66 (dd, J = 5.2, 1.2 Hz, 1H), 7.15 (dd, J = 5.2, 4.0 Hz, 1H), 3.12 (d, J = 7.2 Hz, 2H), 3.01 (t, J = 6.8 Hz, 2H), 2.99-2.91 (m, 1H), 2.09-1.72 (m, 4H) | null | [('dd', ['4.0Hz', '1.2Hz'], '1H', 7.72, 7.72), ('dd', ['5.2Hz', '1.2Hz'], '1H', 7.66, 7.66), ('dd', ['5.2Hz', '4.0Hz'], '1H', 7.15, 7.15), ('d', ['7.2Hz'], '2H', 3.12, 3.12), ('t', ['6.8Hz'], '2H', 3.01, 3.01), ('m', [], '1H', 2.99, 2.91), ('m', [], '4H', 2.09, 1.72)] | 12 | 8 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1cccs1)C(F)(F)F | 7 | 7 | [0.15837762 0.24726563 0.37833887 0.30000001] | [0.39601308 0.23750001 0.84781045 0.30546878] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCCC(=O)c1cccs1)C(F)(F)F | 7 | 7 | [0.15837762 0.24726563 0.37833887 0.30000001] | [0.39601308 0.23750001 0.84781045 0.30546878] | 13C NMR | 100 MHz | CDCl3 | 191.7, 143.8, 133.9, 131.9, 130.3 (q, JC-F = 305.0 Hz), 128.2, 119.4, 37.9, 32.9, 31.3 (q, JC-F = 2.2 Hz), 30.8, 21.4 | null | [(191.7, None, None), (143.8, None, None), (133.9, None, None), (131.9, None, None), (130.3, 'q', 305.0), (128.2, None, None), (119.4, None, None), (37.9, None, None), (32.9, None, None), (31.3, 'q', 2.2), (30.8, None, None), (21.4, None, None)] | 12 | 12 | 12 |
10.1039_c9cc06075h | P(OC)(OC)(=O)/C(/C1C=CC=CC=1)=N\C1(C=C(C(=O)C(C(C)(C)C)=C1)C(C)(C)C)C | 3 | 3 | [0.14995474 0.35468751 0.27339817 0.44257813] | [0.14802163 0.44609378 0.84946742 0.56171879] | 1H NMR | 400 MHz | CDCl3 | 7.31 (t, J = 7.4 Hz, 1H), 7.21 (t, J = 7.6 Hz, 2H), 7.14 (d, J = 8.0 Hz, 2H), 6.47 (s, 2H), 3.80 (d, J = 10.7 Hz, 6H), 1.60 (s, 3H), 1.03 (s, 18H) | null | [('t', ['7.4Hz'], '1H', 7.31, 7.31), ('t', ['7.6Hz'], '2H', 7.21, 7.21), ('d', ['8.0Hz'], '2H', 7.14, 7.14), ('s', [], '2H', 6.47, 6.47), ('d', ['10.7Hz'], '6H', 3.8, 3.8), ('s', [], '3H', 1.6, 1.6), ('s', [], '18H', 1.03, 1.03)] | 34 | 7 | 34 |
10.1039_c9cc06075h | P(OC)(OC)(=O)/C(/C1C=CC=CC=1)=N\C1(C=C(C(=O)C(C(C)(C)C)=C1)C(C)(C)C)C | 3 | 3 | [0.14995474 0.35468751 0.27339817 0.44257813] | [0.14802163 0.44609378 0.84946742 0.56171879] | 13C NMR | 101 MHz | CDCl3 | 185.56, 171.20 (d, J = 217.5 Hz), 143.79, 142.82 (d, J = 2.2 Hz), 135.10 (d, J = 30.5 Hz), 129.97, 128.06 (d, J = 1.8 Hz), 126.82 (d, J = 3.9 Hz), 62.84 (d, J = 31.6 Hz), 54.23 (d, J = 217.5 Hz), 34.33, 32.49, 28.98 | null | [(185.56, None, None), (171.2, 'd', 217.5), (143.79, None, None), (142.82, 'd', 2.2), (135.1, 'd', 30.5), (129.97, None, None), (128.06, 'd', 1.8), (126.82, 'd', 3.9), (62.84, 'd', 31.6), (54.23, 'd', 217.5), (34.33, None, None), (32.49, None, None), (28.98, None, None)] | 24 | 13 | 13 |
10.1039_c9cc06075h | P(OC)(OC)(=O)/C(/C1C=CC=CC=1)=N\C1(C=C(C(=O)C(C(C)(C)C)=C1)C(C)(C)C)C | 3 | 3 | [0.14995474 0.35468751 0.27339817 0.44257813] | [0.14802163 0.44609378 0.84946742 0.56171879] | 31P NMR | 162 MHz | CDCl3 | 7.44 | null | [(7.44, None, None)] | 1 | 1 | 1 |
10.1039_c9cc06075h | O=C(c1ccccc1)OC(C1CC1)(c1ccccc1)CP(OCC)(OCC)=O | 5 | 5 | [0.22976492 0.37675784 0.33249634 0.42343752] | [0.14857395 0.16347658 0.84891508 0.26933595] | 1H NMR | 400 MHz | CDCl3 | 8.11 (d, J = 7.6 Hz, 2H), 7.57 (t, J = 7.3 Hz, 1H), 7.46 (t, J = 7.5 Hz, 2H), 7.38-7.21 (m, 5H), 4.07-3.76 (m, 4H), 3.39 (dd, J = 18.7, 15.4 Hz, 1H), 3.13 (dd, J = 21.4, 15.3 Hz, 1H), 2.18-1.99 (m, 1H), 1.16 (t, J = 7.0 Hz, 3H), 0.98 (t, J = 7.1 Hz, 3H), 0.60 (dd, J = 12.2, 5.3 Hz, 1H), 0.48 (dt, J = 9.8, 5.1 Hz, 2H), ... | null | [('d', ['7.6Hz'], '2H', 8.11, 8.11), ('t', ['7.3Hz'], '1H', 7.57, 7.57), ('t', ['7.5Hz'], '2H', 7.46, 7.46), ('m', [], '5H', 7.38, 7.21), ('m', [], '4H', 4.07, 3.76), ('dd', ['18.7Hz', '15.4Hz'], '1H', 3.39, 3.39), ('dd', ['21.4Hz', '15.3Hz'], '1H', 3.13, 3.13), ('m', [], '1H', 2.18, 1.99), ('t', ['7.0Hz'], '3H', 1.16,... | 27 | 11 | 27 |
10.1039_c9cc06075h | O=C(c1ccccc1)OC(C1CC1)(c1ccccc1)CP(OCC)(OCC)=O | 5 | 5 | [0.22976492 0.37675784 0.33249634 0.42343752] | [0.14857395 0.16347658 0.84891508 0.26933595] | 31P NMR | 162 MHz | CDCl3 | 25.94 | null | [(25.94, None, None)] | 1 | 1 | 1 |
10.1039_c9cc06075h | CC1C=CC(C(N=C(C2C=CC=CC=2)P(OCC)(OCC)=O)=O)=CC=1 | 10 | 10 | [0.15105939 0.08632813 0.27864519 0.21464845] | [0.14802163 0.21562501 0.84891508 0.30351564] | 1H NMR | 600 MHz | CDCl3 | 8.19-7.97 (m, 1H), 7.72-7.65 (m, 3H), 7.49-7.48 (m, 2H), 7.47-7.42 (m, 1H), 7.32-7.31 (m, 1H), 7.19-7.18 (m, 1H), 4.34-4.12 (m, 4H), 2.44-2.37 (m, 3H), 1.38-1.23 (m, 6H) | null | [('m', [], '1H', 8.19, 7.97), ('m', [], '3H', 7.72, 7.65), ('m', [], '2H', 7.49, 7.48), ('m', [], '1H', 7.47, 7.42), ('m', [], '1H', 7.32, 7.31), ('m', [], '1H', 7.19, 7.18), ('m', [], '4H', 4.34, 4.12), ('m', [], '3H', 2.44, 2.37), ('m', [], '6H', 1.38, 1.23)] | 22 | 8 | 22 |
10.1039_c9cc06075h | CC1C=CC(C(N=C(C2C=CC=CC=2)P(OCC)(OCC)=O)=O)=CC=1 | 10 | 10 | [0.15105939 0.08632813 0.27864519 0.21464845] | [0.14802163 0.21562501 0.84891508 0.30351564] | 13C NMR | 152 MHz | CDCl3 | 169.4, 163.1, 160.7, 144.7, 144.5, 143.8, 132.3, 130.5, 130.3, 130.2, 130.0, 129.7, 129.4, 129.3, 129.2, 129.1, 128.9, 128.4, 128.3, 127.1, 125.2, 125.1, 64.5, 21.7, 16.1 | null | [(169.4, None, None), (163.1, None, None), (160.7, None, None), (144.7, None, None), (144.5, None, None), (143.8, None, None), (132.3, None, None), (130.5, None, None), (130.3, None, None), (130.2, None, None), (130.0, None, None), (129.7, None, None), (129.4, None, None), (129.3, None, None), (129.2, None, None), (129... | 19 | 13 | 25 |
10.1039_c9cc06075h | COc1ccc(C(=O)N=C(c2ccccc2)P(=O)(OCC)OCC)cc1 | 10 | 10 | [0.15133554 0.31796877 0.27781671 0.45468752] | [0.1474693 0.45625001 0.84781045 0.52890627] | 1H NMR | 600 MHz | CDCl3 | 8.27-8.25 (m, 1H), 7.79-7.72 (m, 3H), 7.50-7.42 (m, 3H), 7.01-6.99 (m, 1H), 6.87-6.85 (m, 1H), 4.33-4.10 (m, 4H), 3.88-3.82 (m, 3H), 1.38-1.26 (m, 6H) | null | [('m', [], '1H', 8.27, 8.25), ('m', [], '3H', 7.79, 7.72), ('m', [], '3H', 7.5, 7.42), ('m', [], '1H', 7.01, 6.99), ('m', [], '1H', 6.87, 6.85), ('m', [], '4H', 4.33, 4.1), ('m', [], '3H', 3.88, 3.82), ('m', [], '6H', 1.38, 1.26)] | 22 | 8 | 22 |
10.1039_c9cc06075h | COc1ccc(C(=O)N=C(c2ccccc2)P(=O)(OCC)OCC)cc1 | 10 | 10 | [0.15133554 0.31796877 0.27781671 0.45468752] | [0.1474693 0.45625001 0.84781045 0.52890627] | 13C NMR | 152 MHz | CDCl3 | 164.0, 163.8, 162.7, 160.4, 159.4, 159.1, 132.3, 132.0, 131.8, 130.5, 130.3, 129.3, 129.1, 128.4, 128.3, 120.0, 113.9, 113.5, 64.4, 63.4, 55.4, 16.1 | null | [(164.0, None, None), (163.8, None, None), (162.7, None, None), (160.4, None, None), (159.4, None, None), (159.1, None, None), (132.3, None, None), (132.0, None, None), (131.8, None, None), (130.5, None, None), (130.3, None, None), (129.3, None, None), (129.1, None, None), (128.4, None, None), (128.3, None, None), (120... | 19 | 13 | 22 |
10.1039_c9cc06075h | O=C(N=C(c1ccccc1)P(=O)(OCC)OCC)c1ccc(Cl)cc1 | 10 | 10 | [0.15133554 0.54531251 0.27809288 0.67656253] | [0.14857395 0.67812501 0.84781045 0.73671876] | 1H NMR | 600 MHz | CDCl3 | 7.75-7.74 (m, 2H), 7.64-7.63 (m, 2H), 7.57-7.50 (m, 3H), 7.37-7.36 (m, 2H), 4.33-4.30 (m, 4H), 1.38-1.36 (m, 6H) | null | [('m', [], '2H', 7.75, 7.74), ('m', [], '2H', 7.64, 7.63), ('m', [], '3H', 7.57, 7.5), ('m', [], '2H', 7.37, 7.36), ('m', [], '4H', 4.33, 4.3), ('m', [], '6H', 1.38, 1.36)] | 19 | 7 | 19 |
10.1039_c9cc06075h | O=C(N=C(c1ccccc1)P(=O)(OCC)OCC)c1ccc(Cl)cc1 | 10 | 10 | [0.15133554 0.54531251 0.27809288 0.67656253] | [0.14857395 0.67812501 0.84781045 0.73671876] | 13C NMR | 152 MHz | CDCl3 | 162.2, 161.4, 160.1, 140.2, 131.4, 131.0, 129.3, 129.2, 128.9, 128.6, 128.4, 128.3, 126.5, 64.6, 16.2 | null | [(162.2, None, None), (161.4, None, None), (160.1, None, None), (140.2, None, None), (131.4, None, None), (131.0, None, None), (129.3, None, None), (129.2, None, None), (128.9, None, None), (128.6, None, None), (128.4, None, None), (128.3, None, None), (126.5, None, None), (64.6, None, None), (16.2, None, None)] | 18 | 12 | 15 |
10.1039_c9cc06075h | O=[N+]([O-])c1ccc(C(=O)N=C(c2ccccc2)P(=O)(OCC)OCC)cc1 | 10 | 11 | [0.15133554 0.7527344 0.27781671 0.88437506] | [0.14802163 0.08554688 0.84836274 0.15722656] | 1H NMR | 600 MHz | CDCl3 | 8.50-8.49 (m, 1H), 8.37-8.36 (m, 1H), 8.25-8.24 (m, 1H), 7.58-7.57 (m, 1H), 7.73-7.72 (m, 1H), 7.64-7.41 (m, 4H), 4.33-4.12 (m, 4H), 1.38-1.27 (m, 6H) | null | [('m', [], '1H', 8.5, 8.49), ('m', [], '1H', 8.37, 8.36), ('m', [], '1H', 8.25, 8.24), ('m', [], '1H', 7.58, 7.57), ('m', [], '1H', 7.73, 7.72), ('m', [], '4H', 7.64, 7.41), ('m', [], '4H', 4.33, 4.12), ('m', [], '6H', 1.38, 1.27)] | 19 | 7 | 19 |
10.1039_c9cc06075h | O=[N+]([O-])c1ccc(C(=O)N=C(c2ccccc2)P(=O)(OCC)OCC)cc1 | 10 | 11 | [0.15133554 0.7527344 0.27781671 0.88437506] | [0.14802163 0.08554688 0.84836274 0.15722656] | 13C NMR | 152 MHz | CDCl3 | 162.4, 162.3, 161.3, 161.2, 161.1, 150.9, 150.8, 133.5, 131.4, 130.9, 130.8, 130.7, 129.2, 129.1, 128.7, 128.6, 128.5, 128.2, 123.8, 64.6, 63.7, 63.3, 16.2 | null | [(162.4, None, None), (162.3, None, None), (161.3, None, None), (161.2, None, None), (161.1, None, None), (150.9, None, None), (150.8, None, None), (133.5, None, None), (131.4, None, None), (130.9, None, None), (130.8, None, None), (130.7, None, None), (129.2, None, None), (129.1, None, None), (128.7, None, None), (128... | 18 | 12 | 23 |
10.1039_c9cc06075h | O=C(ON=C(c1ccc(OC)cc1)P(=O)(OCC)OCC)c1ccccc1 | 11 | 11 | [0.14995474 0.3433594 0.31896452 0.41210941] | [0.14912627 0.41406254 0.84946742 0.50078128] | 1H NMR | 600 MHz | CDCl3 | 8.30-7.89 (m, 2H), 7.78-7.73 (m, 2H), 7.63-7.50 (m, 2H), 7.44-7.41 (m, 1H), 7.01-6.94 (m, 2H), 4.34-4.13 (m, 4H), 3.88-3.85 (m, 3H), 1.39-1.27 (m, 6H) | null | [('m', [], '2H', 8.3, 7.89), ('m', [], '2H', 7.78, 7.73), ('m', [], '2H', 7.63, 7.5), ('m', [], '1H', 7.44, 7.41), ('m', [], '2H', 7.01, 6.94), ('m', [], '4H', 4.34, 4.13), ('m', [], '3H', 3.88, 3.85), ('m', [], '6H', 1.39, 1.27)] | 22 | 8 | 22 |
10.1039_c9cc06075h | O=C(ON=C(c1ccc(OC)cc1)P(=O)(OCC)OCC)c1ccccc1 | 11 | 11 | [0.14995474 0.3433594 0.31896452 0.41210941] | [0.14912627 0.41406254 0.84946742 0.50078128] | 13C NMR | 152 MHz | CDCl3 | 163.2, 163.1, 161.8, 161.2, 160.3, 160.1, 159.3, 158.7, 133.7, 133.6, 132.9, 131.0, 130.9, 130.8, 130.1, 129.7, 128.6, 128.2, 124.6, 124.4, 121.3, 121.2, 113.8, 64.4, 63.3, 55.3, 16.2 | null | [(163.2, None, None), (163.1, None, None), (161.8, None, None), (161.2, None, None), (160.3, None, None), (160.1, None, None), (159.3, None, None), (158.7, None, None), (133.7, None, None), (133.6, None, None), (132.9, None, None), (131.0, None, None), (130.9, None, None), (130.8, None, None), (130.1, None, None), (129... | 19 | 13 | 27 |
10.1039_c9cc06075h | O=C(ON=C(c1ccc(C(F)(F)F)cc1)P(=O)(OCC)OCC)c1ccccc1 | 11 | 11 | [0.15105939 0.69062504 0.32227844 0.76171882] | [0.14857395 0.76328131 0.84946742 0.83515629] | 1H NMR | 600 MHz | CDCl3 | 8.30-7.40 (m, 9H), 4.36-4.17 (m, 4H), 1.40-1.29 (m, 6H) | null | [('m', [], '9H', 8.3, 7.4), ('m', [], '4H', 4.36, 4.17), ('m', [], '6H', 1.4, 1.29)] | 19 | 7 | 19 |
10.1039_c9cc06075h | O=C(ON=C(c1ccc(C(F)(F)F)cc1)P(=O)(OCC)OCC)c1ccccc1 | 11 | 11 | [0.15105939 0.69062504 0.32227844 0.76171882] | [0.14857395 0.76328131 0.84946742 0.83515629] | 13C NMR | 152 MHz | CDCl3 | 17.0, 162.9, 162.7, 159.9, 158.9, 158.5, 134.0, 133.9, 133.4, 132.9, 132.5, 132.3, 132.1, 130.3, 130.1, 129.7, 129.6, 129.2, 128.9, 128.8, 128.4, 127.7, 125.5, 125.3, 125.2, 124.6, 122.8, 64.8, 64.6, 16.2 | null | [(17.0, None, None), (162.9, None, None), (162.7, None, None), (159.9, None, None), (158.9, None, None), (158.5, None, None), (134.0, None, None), (133.9, None, None), (133.4, None, None), (132.9, None, None), (132.5, None, None), (132.3, None, None), (132.1, None, None), (130.3, None, None), (130.1, None, None), (129.... | 19 | 13 | 30 |
10.1039_c9cc06075h | N(C(C)=O)C([C@@H]1CC=C(CP(OCC)(OCC)=O)CC1)(C)C | 23 | 23 | [0.15133554 0.33671878 0.3910422 0.38945315] | [0.14802163 0.40468751 0.84836274 0.54531251] | 1H NMR | 400 MHz | CDCl3 | 5.59 (s, 1H), 5.51 (s, 1H), 4.09 (dq, J = 14.2, 7.1 Hz, 4H), 2.50 (dd, J = 21.5, 2.7 Hz, 2H), 2.27-2.12 (m, 3H), 2.12-1.99 (m, 1H), 1.93 (s, 3H), 1.89-1.72 (m, 2H), 1.38-1.18 (m, 13H) | null | [('s', [], '1H', 5.59, 5.59), ('s', [], '1H', 5.51, 5.51), ('dq', ['14.2Hz', '7.1Hz'], '4H', 4.09, 4.09), ('dd', ['21.5Hz', '2.7Hz'], '2H', 2.5, 2.5), ('m', [], '3H', 2.27, 2.12), ('m', [], '1H', 2.12, 1.99), ('s', [], '3H', 1.93, 1.93), ('m', [], '2H', 1.89, 1.72), ('m', [], '13H', 1.38, 1.18)] | 30 | 11 | 30 |
10.1039_c9cc06075h | N(C(C)=O)C([C@@H]1CC=C(CP(OCC)(OCC)=O)CC1)(C)C | 23 | 23 | [0.15133554 0.33671878 0.3910422 0.38945315] | [0.14802163 0.40468751 0.84836274 0.54531251] | 13C NMR | 101 MHz | CDCl3 | 169.40, 128.18, 128.07, 125.84, 125.72, 63.80, 61.74, 61.67, 61.60, 56.03, 40.09, 35.17, 33.80, 30.32, 30.29, 26.71, 26.68, 24.38, 24.02, 23.93, 23.71, 16.37, 16.31 | null | [(169.4, None, None), (128.18, None, None), (128.07, None, None), (125.84, None, None), (125.72, None, None), (63.8, None, None), (61.74, None, None), (61.67, None, None), (61.6, None, None), (56.03, None, None), (40.09, None, None), (35.17, None, None), (33.8, None, None), (30.32, None, None), (30.29, None, None), (26... | 16 | 13 | 23 |
10.1039_c9cc06075h | N(C(C)=O)C([C@@H]1CC=C(CP(OCC)(OCC)=O)CC1)(C)C | 23 | 23 | [0.15133554 0.33671878 0.3910422 0.38945315] | [0.14802163 0.40468751 0.84836274 0.54531251] | 31P NMR | 162 MHz | CDCl3 | 27.91 | null | [(27.91, None, None)] | 1 | 1 | 1 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cccc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 2 | 2 | [0.15768722 0.17890626 0.30653734 0.27031251] | [0.1474693 0.30019533 0.84836274 0.54218754] | 1H NMR | 500 MHz | CDCl3 | 7.52-7.50 (m, 5 H), 7.47-7.38 (m, 2 H), 7.28-7.19 (m, 10 H), 7.12-7.06 (m, 5 H), 7.05-6.96 (m, 5 H), 6.92-6.88 (m, 2 H), 6.80 (td, J = 8.0, 2.0 Hz, 1 H), 6.50-6.49 (m, 2 H) | null | [('m', [], '5H', 7.52, 7.5), ('m', [], '2H', 7.47, 7.38), ('m', [], '10H', 7.28, 7.19), ('m', [], '5H', 7.12, 7.06), ('m', [], '5H', 7.05, 6.96), ('m', [], '2H', 6.92, 6.88), ('td', ['8.0Hz', '2.0Hz'], '1H', 6.8, 6.8), ('m', [], '2H', 6.5, 6.49)] | 32 | 22 | 32 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cccc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 2 | 2 | [0.15768722 0.17890626 0.30653734 0.27031251] | [0.1474693 0.30019533 0.84836274 0.54218754] | 13C NMR | 125 MHz | CDCl3 | 150.0, 149.3, 140.5, 138.6, 137.8, 137.6, 136.9, 136.8, 135.6, 135.2, 134.6, 131.8, 131.7, 131.2, 130.9, 130.2, 130.0, 129.7, 128.5, 128.2, 127.9, 126.9, 126.7, 126.6, 126.5, 125.9, 125.5, 124.9, 123.2, 121.8, 118.9, 117.5 | null | [(150.0, None, None), (149.3, None, None), (140.5, None, None), (138.6, None, None), (137.8, None, None), (137.6, None, None), (136.9, None, None), (136.8, None, None), (135.6, None, None), (135.2, None, None), (134.6, None, None), (131.8, None, None), (131.7, None, None), (131.2, None, None), (130.9, None, None), (130... | 49 | 39 | 32 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(C)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 2 | 2 | [0.1756376 0.64414068 0.32642083 0.72539065] | [0.14802163 0.76367195 0.84836274 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.45 (m, 5 H), 7.26-7.17 (m, 8 H), 7.07-6.95 (m, 11 H), 6.93-6.86 (m, 3 H), 6.77 (td, J = 7.2, 1.2 Hz, 1 H), 6.71 (s, 1 H), 6.45 (d, J = 7.2 Hz, 2 H), 2.27 (s, 3 H) | null | [('m', [], '5H', 7.51, 7.45), ('m', [], '8H', 7.26, 7.17), ('m', [], '11H', 7.07, 6.95), ('m', [], '3H', 6.93, 6.86), ('td', ['7.2Hz', '1.2Hz'], '1H', 6.77, 6.77), ('s', [], '1H', 6.71, 6.71), ('d', ['7.2Hz'], '2H', 6.45, 6.45), ('s', [], '3H', 2.27, 2.27)] | 34 | 22 | 34 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(C)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 2 | 2 | [0.1756376 0.64414068 0.32642083 0.72539065] | [0.14802163 0.76367195 0.84836274 0.87656256] | 13C NMR | 125 MHz | CDCl3 | 150.2, 149.3, 141.4, 140.7, 138.8, 138.0, 137.9, 137.4, 137.1, 136.9, 135.8, 135.2, 134.6, 131.9, 131.8, 131.3, 130.2, 130.1, 129.8, 128.5, 128.3, 128.2, 127.9, 127.8, 127.5, 127.0, 126.7, 126.6, 126.5, 125.8, 125.4, 124.9, 122.8, 120.4, 119.0, 118.8, 22.6 | null | [(150.2, None, None), (149.3, None, None), (141.4, None, None), (140.7, None, None), (138.8, None, None), (138.0, None, None), (137.9, None, None), (137.4, None, None), (137.1, None, None), (136.9, None, None), (135.8, None, None), (135.2, None, None), (134.6, None, None), (131.9, None, None), (131.8, None, None), (131... | 50 | 40 | 37 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(C(C)(C)C)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 3 | 3 | [0.15603027 0.31132815 0.31150819 0.3933594 ] | [0.14802163 0.42890626 0.84836274 0.66953131] | 1H NMR | 500 MHz | CDCl3 | 7.53-7.42 (m, 5 H), 7.26-7.18 (m, 8 H), 7.13-7.02 (m, 10 H), 6.99-6.98 (m, 3 H), 6.97-6.86 (m, 2 H), 6.78 (tt, J = 8.5, 1.5 Hz, 1 H), 6.47-6.44 (m, 2 H), 1.16 (s, 9 H) | null | [('m', [], '5H', 7.53, 7.42), ('m', [], '8H', 7.26, 7.18), ('m', [], '10H', 7.13, 7.02), ('m', [], '3H', 6.99, 6.98), ('m', [], '2H', 6.97, 6.86), ('tt', ['8.5Hz', '1.5Hz'], '1H', 6.78, 6.78), ('m', [], '2H', 6.47, 6.44), ('s', [], '9H', 1.16, 1.16)] | 40 | 22 | 40 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(C(C)(C)C)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 3 | 3 | [0.15603027 0.31132815 0.31150819 0.3933594 ] | [0.14802163 0.42890626 0.84836274 0.66953131] | 13C NMR | 125 MHz | CDCl3 | 154.1, 150.1, 149.1, 140.7, 138.7, 137.9, 137.5, 137.4, 137.1, 137.0, 135.5, 134.8, 134.6, 131.9, 131.7, 131.2, 130.3, 129.6, 128.6, 128.2, 128.1, 127.9, 127.8, 127.5, 127.0, 126.7, 126.6, 126.5, 126.4, 125.8, 125.3, 124.8, 123.3, 120.3, 119.2, 116.1, 115.0, 35.4, 31.0 | null | [(154.1, None, None), (150.1, None, None), (149.1, None, None), (140.7, None, None), (138.7, None, None), (137.9, None, None), (137.5, None, None), (137.4, None, None), (137.1, None, None), (137.0, None, None), (135.5, None, None), (134.8, None, None), (134.6, None, None), (131.9, None, None), (131.7, None, None), (131... | 53 | 41 | 39 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(OC)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 3 | 4 | [0.15658258 0.77382814 0.32062147 0.85781251] | [0.14912627 0.09316407 0.84836274 0.33535158] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.42 (m, 5 H), 7.27-7.16 (m, 8 H), 7.10-7.00 (m, 9 H), 6.98-6.86 (m, 4 H), 6.79 (td, J = 8.4, 2.0 Hz, 1 H), 6.60 (d, J = 2.4 Hz, 1 H), 6.46 (d, J = 2.4 Hz, 1 H), 6.45 (d, J = 7.2 Hz, 2 H), 3.64 (s, 3 H) | null | [('m', [], '5H', 7.5, 7.42), ('m', [], '8H', 7.27, 7.16), ('m', [], '9H', 7.1, 7.0), ('m', [], '4H', 6.98, 6.86), ('td', ['8.4Hz', '2.0Hz'], '1H', 6.79, 6.79), ('d', ['2.4Hz'], '1H', 6.6, 6.6), ('d', ['2.4Hz'], '1H', 6.46, 6.46), ('d', ['7.2Hz'], '2H', 6.45, 6.45), ('s', [], '3H', 3.64, 3.64)] | 34 | 22 | 34 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(OC)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 3 | 4 | [0.15658258 0.77382814 0.32062147 0.85781251] | [0.14912627 0.09316407 0.84836274 0.33535158] | 13C NMR | 125 MHz | CDCl3 | 161.9, 150.6, 148.9, 140.7, 139.8, 138.6, 138.0, 137.4, 137.3, 136.9, 136.4, 134.6, 131.8, 131.7, 131.1, 130.2, 130.0, 129.8, 128.6, 128.3, 128.0, 127.8, 127.3, 127.0, 126.7, 126.5, 125.8, 125.3, 124.9, 122.8, 118.4, 117.7, 107.1, 100.1, 55.1 | null | [(161.9, None, None), (150.6, None, None), (148.9, None, None), (140.7, None, None), (139.8, None, None), (138.6, None, None), (138.0, None, None), (137.4, None, None), (137.3, None, None), (136.9, None, None), (136.4, None, None), (134.6, None, None), (131.8, None, None), (131.7, None, None), (131.1, None, None), (130... | 50 | 40 | 35 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(Cl)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 5 | 5 | [0.15768722 0.16923829 0.30874659 0.25507813] | [0.14857395 0.28789064 0.84836274 0.49804691] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.47 (m, 5 H), 7.27-7.19 (m, 9 H), 7.15-6.90 (m, 11 H), 6.89 (t, J = 7.6 Hz, 2 H), 6.86-6.82 (m, 2 H), 6.46 (d, J = 8.4 Hz, 2 H) | null | [('m', [], '5H', 7.55, 7.47), ('m', [], '9H', 7.27, 7.19), ('m', [], '11H', 7.15, 6.9), ('t', ['7.6Hz'], '2H', 6.89, 6.89), ('m', [], '2H', 6.86, 6.82), ('d', ['8.4Hz'], '2H', 6.46, 6.46)] | 31 | 21 | 31 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(Cl)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 5 | 5 | [0.15768722 0.16923829 0.30874659 0.25507813] | [0.14857395 0.28789064 0.84836274 0.49804691] | 13C NMR | 100 MHz | CDCl3 | 151.2, 149.1, 140.2, 139.0, 138.1, 138.0, 137.3, 137.2, 137.0, 136.8 136.7, 134.5, 131.8, 131.8, 131.6, 131.1, 130.2, 130.1, 128.7, 128.6, 128.5, 128.3, 127.9, 127.1, 126.8, 126.7, 126.1, 126.0, 125.1, 122.6, 120.1, 118.0, 117.7, 117.3 | null | [(151.2, None, None), (136.8, None, None), (149.1, None, None), (140.2, None, None), (139.0, None, None), (138.1, None, None), (138.0, None, None), (137.3, None, None), (137.2, None, None), (137.0, None, None), (136.7, None, None), (134.5, None, None), (131.8, None, None), (131.8, None, None), (131.6, None, None), (131... | 49 | 39 | 34 |
10.1002_anie.201405183 | c1ccc(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(Br)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)cc1 | 5 | 5 | [0.15603027 0.60351566 0.30018566 0.68398439] | [0.1474693 0.71875007 0.84836274 0.86484381] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.47 (m, 5 H), 7.29-7.17 (m, 9 H), 7.12-6.94 (m, 12 H), 6.89 (t, J = 7.2 Hz, 2 H), 6.81 (td, J = 6.4, 2.0 Hz, 1 H), 6.45 (d, J = 8.4 Hz, 2 H) | null | [('m', [], '5H', 7.55, 7.47), ('m', [], '9H', 7.29, 7.17), ('m', [], '12H', 7.12, 6.94), ('t', ['7.2Hz'], '2H', 6.89, 6.89), ('td', ['6.4Hz', '2.0Hz'], '1H', 6.81, 6.81), ('d', ['8.4Hz'], '2H', 6.45, 6.45)] | 31 | 21 | 31 |
10.1002_anie.201405183 | c1ccc(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(Br)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)cc1 | 5 | 5 | [0.15603027 0.60351566 0.30018566 0.68398439] | [0.1474693 0.71875007 0.84836274 0.86484381] | 13C NMR | 125 MHz | CDCl3 | 165.9, 163.9, 151.0, 149.0, 140.2, 140.1, 138.5, 138.4, 138.2, 137.4, 137.2, 137.0, 136.7, 134.5, 131.7, 131.6, 131.0, 130.2, 130.0, 128.6, 128.4, 128.2, 127.8, 127.0, 126.9, 126.8, 126.6, 126.0, 125.9, 125.0, 123.1, 119.0, 118.3, 105.6, 103.6, 103.4 | null | [(165.9, None, None), (163.9, None, None), (151.0, None, None), (149.0, None, None), (140.2, None, None), (140.1, None, None), (138.5, None, None), (138.4, None, None), (138.2, None, None), (137.4, None, None), (137.2, None, None), (137.0, None, None), (136.7, None, None), (134.5, None, None), (131.7, None, None), (131... | 49 | 39 | 36 |
10.1002_anie.201405183 | c1ccc(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(I)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)cc1 | 6 | 6 | [0.15658258 0.27890627 0.29825254 0.36171876] | [0.14912627 0.39609377 0.84836274 0.60546879] | 1H NMR | 500 MHz | CDCl3 | 7.55-7.46 (m, 5 H), 7.28-7.16 (m, 9 H), 7.14-6.98 (m, 12 H), 6.92-6.89 (m, 2 H), 6.81 (td, J = 6.4, 2.0 Hz, 1 H), 6.47-6.46 (m, 2 H) | null | [('m', [], '5H', 7.55, 7.46), ('m', [], '9H', 7.28, 7.16), ('m', [], '12H', 7.14, 6.98), ('m', [], '2H', 6.92, 6.89), ('td', ['6.4Hz', '2.0Hz'], '1H', 6.81, 6.81), ('m', [], '2H', 6.47, 6.46)] | 31 | 21 | 31 |
10.1002_anie.201405183 | c1ccc(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4cc(I)cc5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)cc1 | 6 | 6 | [0.15658258 0.27890627 0.29825254 0.36171876] | [0.14912627 0.39609377 0.84836274 0.60546879] | 13C NMR | 125 MHz | CDCl3 | 151.0, 149.2, 140.2, 139.1, 138.0, 137.1, 136.8, 136.6, 134.4, 131.7, 131.6, 131.1, 130.1, 130.0, 128.6, 128.5, 128.3, 127.8, 127.2, 127.1, 127.0, 126.8, 126.7, 126.0, 125.7, 125.0, 121.9, 120.5, 117.6, 99.8 | null | [(151.0, None, None), (149.2, None, None), (140.2, None, None), (139.1, None, None), (138.0, None, None), (137.1, None, None), (136.8, None, None), (136.6, None, None), (134.4, None, None), (131.7, None, None), (131.6, None, None), (131.1, None, None), (130.1, None, None), (130.0, None, None), (128.6, None, None), (128... | 49 | 39 | 30 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4c(OC)c(OC)c(OC)c5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 8 | 8 | [0.15603027 0.55820315 0.31896452 0.64101564] | [0.14691699 0.67500004 0.84946742 0.85312506] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.36 (m, 5 H), 7.23-7.17 (m, 6 H), 7.07-6.96 (m, 11 H), 6.91 (td, J = 7.2, 1.6 Hz, 2 H ), 6.84 (t, J = 7.6 Hz, 2 H ), 6.60 (d, J = 8.0 Hz, 1 H ), 6.35 (d, J = 8.4 Hz, 2 H ), 3.83 (s, 3 H), 3.28 (s, 3 H), 3.20 (s, 3 H) | null | [('m', [], '5H', 7.46, 7.36), ('m', [], '6H', 7.23, 7.17), ('m', [], '11H', 7.07, 6.96), ('td', ['7.2Hz', '1.6Hz'], '2H', 6.91, 6.91), ('t', ['7.6Hz'], '2H', 6.84, 6.84), ('d', ['8.0Hz'], '1H', 6.6, 6.6), ('d', ['8.4Hz'], '2H', 6.35, 6.35), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 3.28, 3.28), ('s', [], '3H', 3.2, ... | 38 | 22 | 38 |
10.1002_anie.201405183 | c1(C2=C(c3ccccc3)N3C(=C(c4ccccc4)c4c(OC)c(OC)c(OC)c5c(-c6ccccc6)c(-c6ccccc6)nc3c45)c3ccccc32)ccccc1 | 8 | 8 | [0.15603027 0.55820315 0.31896452 0.64101564] | [0.14691699 0.67500004 0.84946742 0.85312506] | 13C NMR | 100 MHz | CDCl3 | 151.0, 150.7, 149.1, 146.3, 146.0, 140.8, 140.3, 140.2, 137.3, 136.9, 136.8, 134.9, 134.4, 131.9, 131.4, 131.1, 131.0, 130.7, 130.1, 130.0, 129.9, 129.5, 129.1, 129.0, 128.8, 128.7, 126.8, 128.4, 128.0, 127.8, 127.5, 127.3, 127.0, 126.9, 126.7, 126.6, 126.3, 125.6, 125.3, 124.9, 122.9, 121.4, 121.0, 117.3, 61.2, 60.7, ... | null | [(151.0, None, None), (150.7, None, None), (149.1, None, None), (146.3, None, None), (146.0, None, None), (140.8, None, None), (140.3, None, None), (140.2, None, None), (137.3, None, None), (136.9, None, None), (136.8, None, None), (134.9, None, None), (134.4, None, None), (131.9, None, None), (131.4, None, None), (131... | 52 | 42 | 47 |
10.1002_anie.201405183 | O(c1ccc(C2=C(c3ccc(OC)cc3)c3cc(OC)ccc3C3=C(c4ccc(OC)cc4)c4cccc5c(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc(c45)N23)cc1)C | 10 | 10 | [0.15547794 0.63125001 0.36867328 0.76406251] | [0.14802163 0.79296882 0.84836274 0.87421879] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.34 (m, 3 H), 7.15-6.98 (m, 9 H), 6.94 (d, J = 8.4 Hz, 1 H), 6.83-6.80 (m, 5 H), 6.59-6.52 (m, 5 H), 6.46 (d, J = 8.4 Hz, 2 H), 6.40 (d, J = 8.4 Hz, 1 H), 3.88 (s, 3 H), 3.79 (s, 3 H), 3.78 (s, 3 H), 3.68 (s, 3 H), 3.66 (s, 3 H), 3.60 (s, 3 H) | null | [('m', [], '3H', 7.39, 7.34), ('m', [], '9H', 7.15, 6.98), ('d', ['8.4Hz'], '1H', 6.94, 6.94), ('m', [], '5H', 6.83, 6.8), ('m', [], '5H', 6.59, 6.52), ('d', ['8.4Hz'], '2H', 6.46, 6.46), ('d', ['8.4Hz'], '1H', 6.4, 6.4), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.78, 3.78), ('s', [], '... | 44 | 22 | 44 |
10.1002_anie.201405183 | O(c1ccc(C2=C(c3ccc(OC)cc3)c3cc(OC)ccc3C3=C(c4ccc(OC)cc4)c4cccc5c(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc(c45)N23)cc1)C | 10 | 10 | [0.15547794 0.63125001 0.36867328 0.76406251] | [0.14802163 0.79296882 0.84836274 0.87421879] | 13C NMR | 125 MHz | CDCl3 | 159.1, 159.0, 158.2, 158.1, 157.9, 149.5, 149.3, 138.0, 137.8, 136.8, 135.7, 133.4, 132.8, 132.7, 132.2, 131.5, 130.9, 130.7, 130.4, 130.0, 129.6, 129.3, 122.0, 121.1, 120.9, 118.2, 116.7, 115.2, 113.8, 113.3, 112.4, 112.2, 109.0, 55.2, 55.1, 55.0, 54.9 | null | [(159.1, None, None), (159.0, None, None), (158.2, None, None), (158.1, None, None), (157.9, None, None), (149.5, None, None), (149.3, None, None), (138.0, None, None), (137.8, None, None), (136.8, None, None), (135.7, None, None), (133.4, None, None), (132.8, None, None), (132.7, None, None), (132.2, None, None), (131... | 55 | 45 | 37 |
10.1002_anie.201405183 | c1csc(-c2nc3n(c(-c4cccs4)c2-c2cccs2)c(-c2cccs2)c(-c2cccs2)c2ccsc2c3-c2cccs2)c1 | 12 | 13 | [0.16017266 0.70859381 0.32724932 0.82031257] | [0.14802163 0.09355469 0.84836274 0.36738282] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 5.2 Hz, 1 H), 7.50 (d, J = 5.2 Hz, 1 H), 7.42 (t, J = 8.4 Hz, 1 H), 7.32 (d, J = 5.2 Hz, 1 H), 7.28 (t, J = 3.2 Hz, 1 H), 7.20-7.17 (m, 3 H), 7.13-7.04 (m, 4 H), 7.01-6.98 (m, 2 H), 6.89 (d, J = 3.6 Hz, 1 H), 6.78-6.76 (m, 2 H), 6.73 (t, J = 4.0 Hz, 1 H), 6.65 (t, J = 4.0 Hz, 1 H), 6.56 (d, J = 3.6 Hz, 1 H... | null | [('d', ['5.2Hz'], '1H', 7.66, 7.66), ('d', ['5.2Hz'], '1H', 7.5, 7.5), ('t', ['8.4Hz'], '1H', 7.42, 7.42), ('d', ['5.2Hz'], '1H', 7.32, 7.32), ('t', ['3.2Hz'], '1H', 7.28, 7.28), ('m', [], '3H', 7.2, 7.17), ('m', [], '4H', 7.13, 7.04), ('m', [], '2H', 7.01, 6.98), ('d', ['3.6Hz'], '1H', 6.89, 6.89), ('m', [], '2H', 6.7... | 20 | 20 | 20 |
10.1002_anie.201405183 | c1csc(-c2nc3n(c(-c4cccs4)c2-c2cccs2)c(-c2cccs2)c(-c2cccs2)c2ccsc2c3-c2cccs2)c1 | 12 | 13 | [0.16017266 0.70859381 0.32724932 0.82031257] | [0.14802163 0.09355469 0.84836274 0.36738282] | 13C NMR | 125 MHz | CDCl3 | 150.7, 144.7, 143.8, 140.0, 139.2, 138.4, 137.6, 137.5, 137.0, 135.8, 135.5, 132.6, 131.6, 130.8, 130.2, 129.3, 129.1, 129.0, 128.9, 128.4, 127.9, 127.8, 127.3, 126.6, 126.0, 125.4, 124.1, 119.4, 118.4, 118.2, 116.7, 114.1, 105.5 | null | [(150.7, None, None), (144.7, None, None), (143.8, None, None), (140.0, None, None), (139.2, None, None), (138.4, None, None), (137.6, None, None), (137.5, None, None), (137.0, None, None), (135.8, None, None), (135.5, None, None), (132.6, None, None), (131.6, None, None), (130.8, None, None), (130.2, None, None), (129... | 35 | 35 | 33 |
10.1002_anie.201405183 | c1(-c2nc(N)c3ccc(C)cc3c2-c2ccccc2)ccccc1 | 14 | 14 | [0.15658258 0.67500004 0.2977002 0.74531254] | [0.14802163 0.77304693 0.84836274 0.85468754] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.4 Hz, 1 H), 7.70 (d, J = 8.4 Hz, 1 H), 7.38-7.23 (m, 7 H), 7.18-7.14 (m, 4 H), 6.96 (bs, 2 H), 6.12 (bs, 1 H) | null | [('d', ['8.4Hz'], '1H', 7.96, 7.96), ('d', ['8.4Hz'], '1H', 7.7, 7.7), ('m', [], '7H', 7.38, 7.23), ('m', [], '4H', 7.18, 7.14), ('brs', [], '2H', 6.96, 6.96), ('brs', [], '1H', 6.12, 6.12)] | 18 | 11 | 16 |
10.1002_anie.201405183 | c1(-c2nc(N)c3ccc(C)cc3c2-c2ccccc2)ccccc1 | 14 | 14 | [0.15658258 0.67500004 0.2977002 0.74531254] | [0.14802163 0.77304693 0.84836274 0.85468754] | 13C NMR | 100 MHz | CDCl3 | 169.7, 154.8, 145.0, 142.1, 141.5, 137.6, 131.8, 129.9, 129.1, 128.2, 128.1, 127.5, 127.3, 127.2, 126.8, 125.3, 123.4, 114.5, 22.0 | null | [(169.7, None, None), (154.8, None, None), (145.0, None, None), (142.1, None, None), (141.5, None, None), (137.6, None, None), (131.8, None, None), (129.9, None, None), (129.1, None, None), (128.2, None, None), (128.1, None, None), (127.5, None, None), (127.3, None, None), (127.2, None, None), (126.8, None, None), (125... | 22 | 18 | 19 |
10.1002_anie.201405183 | CCC1=C(CC)c2cc(C)cc3c(CC)c(CC)nc(c23)N1 | 15 | 15 | [0.16100113 0.24941408 0.2916247 0.33574222] | [0.14691699 0.36386721 0.84836274 0.53906254] | 1H NMR | 400 MHz | CDCl3 | 7.18 (s, 1 H), 6.77 (s, 1 H), 2.83-2.75 (m, 4 H), 2.55-2.45 (m, 7 H), 1.29-1.24 (m, 6 H), 1.98-1.12 (m, 6 H) | null | [('s', [], '1H', 7.18, 7.18), ('s', [], '1H', 6.77, 6.77), ('m', [], '4H', 2.83, 2.75), ('m', [], '7H', 2.55, 2.45), ('m', [], '6H', 1.29, 1.24), ('m', [], '6H', 1.98, 1.12)] | 26 | 12 | 25 |
10.1002_anie.201405183 | CCC1=C(CC)c2cc(C)cc3c(CC)c(CC)nc(c23)N1 | 15 | 15 | [0.16100113 0.24941408 0.2916247 0.33574222] | [0.14691699 0.36386721 0.84836274 0.53906254] | 13C NMR | 100 MHz | CDCl3 | 157.2, 154.4, 152.9, 142.0, 138.5, 133.1, 122.3, 117.3, 115.0, 113.9, 112.9, 28.1, 24.0, 22.9, 20.4, 19.3, 14.6, 14.1, 13.0, 12.7 | null | [(157.2, None, None), (154.4, None, None), (152.9, None, None), (142.0, None, None), (138.5, None, None), (133.1, None, None), (122.3, None, None), (117.3, None, None), (115.0, None, None), (113.9, None, None), (112.9, None, None), (28.1, None, None), (24.0, None, None), (22.9, None, None), (20.4, None, None), (19.3, N... | 20 | 20 | 20 |
10.1002_anie.201405183 | CCCC1=C(CCC)c2cc(C)cc3c(CCC)c(CCC)nc(c23)N1 | 15 | 15 | [0.15879186 0.6199219 0.28140679 0.70195315] | [0.14857395 0.73125003 0.84891508 0.84453128] | 1H NMR | 400 MHz | CDCl3 | 7.16 (s, 1 H), 6.75 (s, 1 H), 2.77-2.71 (m, 4 H), 2.51-2.41 (m, 7 H), 1.76-1.69 (m, 4 H), 1.60-1.53 (m, 4 H), 1.05-0.95 (m, 12 H) | null | [('s', [], '1H', 7.16, 7.16), ('s', [], '1H', 6.75, 6.75), ('m', [], '4H', 2.77, 2.71), ('m', [], '7H', 2.51, 2.41), ('m', [], '4H', 1.76, 1.69), ('m', [], '4H', 1.6, 1.53), ('m', [], '12H', 1.05, 0.95)] | 34 | 16 | 33 |
10.1002_anie.201405183 | CCCC1=C(CCC)c2cc(C)cc3c(CCC)c(CCC)nc(c23)N1 | 15 | 15 | [0.15879186 0.6199219 0.28140679 0.70195315] | [0.14857395 0.73125003 0.84891508 0.84453128] | 13C NMR | 100 MHz | CDCl3 | 157.1, 153.5, 152.0, 141.9, 138.7, 133.3, 121.3, 117.5, 115.2, 113.8, 112.0, 37.9, 32.7, 29.5, 28.3, 23.5, 22.9, 21.4, 21.2, 14.4, 14.3, 14.2, 13.8 | null | [(157.1, None, None), (153.5, None, None), (152.0, None, None), (141.9, None, None), (138.7, None, None), (133.3, None, None), (121.3, None, None), (117.5, None, None), (115.2, None, None), (113.8, None, None), (112.0, None, None), (37.9, None, None), (32.7, None, None), (29.5, None, None), (28.3, None, None), (23.5, N... | 24 | 24 | 23 |
10.1002_adsc.202301106 | O=S(=O)(CCO)c1cc2ccccc2cc1O | 2 | 2 | [0.67051588 0.57734379 0.8583045 0.64218756] | [0.1187487 0.65390631 0.88094957 0.69140632] | 1H NMR | 400 MHz | CDCl3 | 8.49 (s, 1H), 8.06 (d, J = 8.0 Hz, 1H), 7.83 (d, J = 8.4 Hz, 1H), 7.63 (td, J = 8.0, 0.8 Hz, 1H), 7.50-7.47 (m, 2H), 3.96 (t, J = 6.4 Hz, 2H), 6.76 (t, J = 6.0 Hz, 2H) | null | [('s', [], '1H', 8.49, 8.49), ('d', ['8.0Hz'], '1H', 8.06, 8.06), ('d', ['8.4Hz'], '1H', 7.83, 7.83), ('td', ['8.0Hz', '0.8Hz'], '1H', 7.63, 7.63), ('m', [], '2H', 7.5, 7.47), ('t', ['6.4Hz'], '2H', 3.96, 3.96), ('t', ['6.0Hz'], '2H', 6.76, 6.76)] | 12 | 10 | 10 |
10.1002_adsc.202301106 | O=S(=O)(CCO)c1cc2ccccc2cc1O | 2 | 2 | [0.67051588 0.57734379 0.8583045 0.64218756] | [0.1187487 0.65390631 0.88094957 0.69140632] | 13C NMR | 100 MHz | CDCl3 | 153.2 (C), 139.0 (C), 133.1 (CH), 130.9 (CH), 130.8 (CH), 129.8 (C), 128.8 (C), 127.7 (CH), 126.2 (CH), 113.3 (CH), 58.7 (CH2), 57.4 (CH2) | null | [(153.2, None, None), (139.0, None, None), (133.1, None, None), (130.9, None, None), (130.8, None, None), (129.8, None, None), (128.8, None, None), (127.7, None, None), (126.2, None, None), (113.3, None, None), (58.7, None, None), (57.4, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202301106 | O=S(=O)(c1ccccc1)c1cc2ccccc2cc1O | 3 | 3 | [0.72022463 0.26113283 0.86382775 0.31972658] | [0.12040566 0.33789066 0.61638856 0.35234378] | 1H NMR | 400 MHz | CDCl3 | 8.71 (brs, 1H), 8.39 (s, 1H), 8.02-7.99 (m, 2H), 7.82 (d, J =8.4 Hz, 1H), 7.68 (d, J = 8.4 Hz, 1H), 7.58 (tt, J = 7.6, 1.2 Hz, 1H), 7.54-7.49 (m, 3H), 7.40-7.35 (m, 2H) | null | [('brs', [], '1H', 8.71, 8.71), ('s', [], '1H', 8.39, 8.39), ('m', [], '2H', 8.02, 7.99), ('d', ['8.4Hz'], '1H', 7.82, 7.82), ('d', ['8.4Hz'], '1H', 7.68, 7.68), ('tt', ['7.6Hz', '1.2Hz'], '1H', 7.58, 7.58), ('m', [], '3H', 7.54, 7.49), ('m', [], '2H', 7.4, 7.35)] | 12 | 10 | 12 |
10.1002_adsc.202301106 | C(C)(C)(C)S(=O)(=O)C1C(N2CCCCC2)=CC2C(=CC=CC=2)C=1 | 8 | 8 | [0.70586436 0.26035158 0.85609524 0.34121095] | [0.11709173 0.35703127 0.87597871 0.44609378] | 1H NMR | 400 MHz | CDCl3 | 8.58 (s, 1H), 7.89 (d, J = 8.0 Hz, 1H), 7.78 (d, J = 8.0 Hz, 1H), 7.57 (td, J = 8.4, 1.2 Hz, 2H), 7.47 (td, J = 7.2, 1.2 Hz, 1H), 3.39 (brs, 2H), 2.67 (brs, 2H), 1.75 (brs, 6H), 1.32 (s, 9H) | null | [('s', [], '1H', 8.58, 8.58), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('d', ['8.0Hz'], '1H', 7.78, 7.78), ('td', ['8.4Hz', '1.2Hz'], '2H', 7.57, 7.57), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.47, 7.47), ('brs', [], '2H', 3.39, 3.39), ('brs', [], '2H', 2.67, 2.67), ('brs', [], '6H', 1.75, 1.75), ('s', [], '9H', 1.32, 1.32)] | 25 | 10 | 25 |
10.1002_adsc.202301106 | CCCCS(=O)(=O)c1cc2ccccc2cc1N1CCCCC1 | 8 | 8 | [0.65615555 0.70195315 0.86272307 0.7832032 ] | [0.1187487 0.79765628 0.72850942 0.81484376] | 1H NMR | 400 MHz | CDCl3 | 8.61 (s, 1H), 7.93 (d, J = 8.4 Hz, 1H), 7.80 (d, J = 8.4 Hz, 1H), 7.68 (s, 1H), 7.59 (td, J = 6.8, 1.2 Hz, 1H), 7.50 (td, J = 7.2, 1.2 Hz, 1H), 3.71-3.67 (m, 2H), 3.29 (brs, 2H), 2.85 (brs, 2H), 1.78 (t, J = 5.2 Hz, 6H), 1.60-1.52 (m, 2H), 1.37 (sextet, J = 7.2 Hz, 2H), 0.86 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 8.61, 8.61), ('d', ['8.4Hz'], '1H', 7.93, 7.93), ('d', ['8.4Hz'], '1H', 7.8, 7.8), ('s', [], '1H', 7.68, 7.68), ('td', ['6.8Hz', '1.2Hz'], '1H', 7.59, 7.59), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 3.71, 3.67), ('brs', [], '2H', 3.29, 3.29), ('brs', [], '2H', 2.85, 2.85), ('t', ['5.... | 25 | 13 | 25 |
10.1002_adsc.202301106 | c1(CS(=O)(=O)c2cc3ccccc3cc2N2CCCCC2)ccccc1 | 9 | 9 | [0.69481797 0.33632814 0.85609524 0.4167969 ] | [0.11819637 0.43164066 0.87929265 0.4683594 ] | 1H NMR | 400 MHz | CDCl3 | 8.41 (s, 1H), 7.81 (dd, J = 8.0, 5.2 Hz, 2H), 7.71 (s, 1H), 7.60 (td, J = 7.6, 1.2 Hz, 1H), 7.46 (td, J = 8.0, 1.2 Hz, 1H), 7.23-7.19 (m, 5H), 4.92 (s, 2H), 3.50 (brs, 2H), 2.86 (brs, 2H), 1.89 (brs, 6H) | null | [('s', [], '1H', 8.41, 8.41), ('dd', ['8.0Hz', '5.2Hz'], '2H', 7.81, 7.81), ('s', [], '1H', 7.71, 7.71), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.6, 7.6), ('td', ['8.0Hz', '1.2Hz'], '1H', 7.46, 7.46), ('m', [], '5H', 7.23, 7.19), ('s', [], '2H', 4.92, 4.92), ('brs', [], '2H', 3.5, 3.5), ('brs', [], '2H', 2.86, 2.86), ('brs',... | 23 | 13 | 23 |
10.1002_adsc.202301106 | COC1C(OC)=CC2C(=CC(=C(C=2)S(C2C=CC=CC=2)(=O)=O)N2CCCCC2)C=1 | 9 | 9 | [0.6616788 0.79609379 0.86051381 0.87734376] | [0.11888677 0.89843757 0.42252443 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 8.69 (s, 1H), 7.86 (d, J = 7.2 Hz, 2H), 7.49 (tt, J = 7.6, 1.2 Hz, 1H), 7.46 (s, 1H), 7.41 (t, J = 7.6 Hz, 2H), 7.26 (s, 1H), 7.05 (s, 1H), 4.02 (s, 3H), 4.00 (s, 3H), 2.70 (brs, 4H), 1.47 (brs, 6H) | null | [('s', [], '1H', 8.69, 8.69), ('d', ['7.2Hz'], '2H', 7.86, 7.86), ('tt', ['7.6Hz', '1.2Hz'], '1H', 7.49, 7.49), ('s', [], '1H', 7.46, 7.46), ('t', ['7.6Hz'], '2H', 7.41, 7.41), ('s', [], '1H', 7.26, 7.26), ('s', [], '1H', 7.05, 7.05), ('s', [], '3H', 4.02, 4.02), ('s', [], '3H', 4.0, 4.0), ('brs', [], '4H', 2.7, 2.7), ... | 25 | 12 | 25 |
10.1002_adsc.202301106 | COC1C(OC)=C(OC)C2C(=CC(=C(C=2)N2CCCCC2)S(C2C=CC=CC=2)(=O)=O)C=1 | 10 | 10 | [0.66278343 0.43007814 0.86382775 0.51132815] | [0.11930102 0.52812503 0.76772413 0.54375003] | 1H NMR | 500 MHz | CDCl3 | 8.71 (s, 1H), 7.87 (d, J = 7.5 Hz, 2H), 7.81 (s, 1H), 7.49 (t, J = 7.5 Hz, 1H), 7.41 (t, J = 7.5 Hz, 2H), 7.10 (s, 1H), 4.02 (s, 3H), 3.99 (s, 3H), 3.98 (s, 3H), 2.72 (brs, 4H), 1.47 (brs, 6H) | null | [('s', [], '1H', 8.71, 8.71), ('d', ['7.5Hz'], '2H', 7.87, 7.87), ('s', [], '1H', 7.81, 7.81), ('t', ['7.5Hz'], '1H', 7.49, 7.49), ('t', ['7.5Hz'], '2H', 7.41, 7.41), ('s', [], '1H', 7.1, 7.1), ('s', [], '3H', 4.02, 4.02), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 3.98, 3.98), ('brs', [], '4H', 2.72, 2.72), ('brs', ... | 27 | 12 | 27 |
10.1002_adsc.202301106 | c1(S(c2cc3ccccc3cc2N2CCCC2)(=O)=O)ccccc1 | 11 | 11 | [0.71525378 0.11640626 0.86327541 0.19277345] | [0.1187487 0.20976564 0.87763573 0.27460938] | 1H NMR | 400 MHz | CDCl3 | 8.85 (s, 1H), 7.98 (d, J = 8.0 Hz, 1H), 7.87 (d, J = 7.2 Hz, 2H), 7.73 (d, J = 8.0 Hz, 1H), 7.64 (s, 1H), 7.58 (td, J = 7.2, 1.2 Hz, 1H), 7.53-7.49 (m, 2H), 7.41 (t, J = 8.0 Hz, 2H), 2.88 (quintet, J = 5.2 Hz, 4H), 1.18 (quintet, J = 3.2 Hz, 4H) | null | [('s', [], '1H', 8.85, 8.85), ('d', ['8.0Hz'], '1H', 7.98, 7.98), ('d', ['7.2Hz'], '2H', 7.87, 7.87), ('d', ['8.0Hz'], '1H', 7.73, 7.73), ('s', [], '1H', 7.64, 7.64), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.53, 7.49), ('t', ['8.0Hz'], '2H', 7.41, 7.41), ('p', ['5.2Hz'], '4H', 2.88, 2.88), ('p', ... | 19 | 11 | 19 |
10.1002_adsc.202301106 | c1(S(c2cc3ccccc3cc2N2CCOCC2)(=O)=O)ccccc1 | 11 | 11 | [0.70475968 0.53515629 0.86051381 0.61640629] | [0.11819637 0.62812504 0.87708339 0.66562506] | 1H NMR | 400 MHz | CDCl3 | 8.91 (s, 1H), 8.02 (d, J = 8.0 Hz, 1H), 7.87 (dd, J = 8.4, 0.8 Hz, 2H), 7.81 (d, J = 8.0 Hz, 1H), 7.63 (td, J = 7.2, 1.2 Hz, 2H), 7.60-7.56 (m, 1H), 7.52 (tt, J = 7.2, 1.2 Hz, 1H), 7.44 (t, J = 7.6 Hz, 2H), 3.62 (s, 4H), 2.82 (s, 4H) | null | [('s', [], '1H', 8.91, 8.91), ('d', ['8.0Hz'], '1H', 8.02, 8.02), ('dd', ['8.4Hz', '0.8Hz'], '2H', 7.87, 7.87), ('d', ['8.0Hz'], '1H', 7.81, 7.81), ('td', ['7.2Hz', '1.2Hz'], '2H', 7.63, 7.63), ('m', [], '1H', 7.6, 7.56), ('tt', ['7.2Hz', '1.2Hz'], '1H', 7.52, 7.52), ('t', ['7.6Hz'], '2H', 7.44, 7.44), ('s', [], '4H', ... | 19 | 11 | 19 |
10.1002_adsc.202301106 | c1(S(c2cc3ccccc3cc2N(CC)CC)(=O)=O)ccccc1 | 12 | 12 | [0.69537026 0.16464844 0.85996147 0.24863283] | [0.1187487 0.25976564 0.67659141 0.27382814] | 1H NMR | 500 MHz | CDCl3 | 8.95 (s, 1H), 8.00 (d, J = 8.0 Hz, 1H), 7.88 (d, J = 8.0 Hz, 2H), 7.76 (d, J = 8.0 Hz, 1H), 7.59 (t, J = 7.5 Hz, 1H), 7.55-7.49 (m, 3H), 7.42 (t, J = 8.0 Hz, 2H), 2.97 (q, J = 7.0 Hz, 4H), 0.60 (t, J = 7.0 Hz, 6H) | null | [('s', [], '1H', 8.95, 8.95), ('d', ['8.0Hz'], '1H', 8.0, 8.0), ('d', ['8.0Hz'], '2H', 7.88, 7.88), ('d', ['8.0Hz'], '1H', 7.76, 7.76), ('t', ['7.5Hz'], '1H', 7.59, 7.59), ('m', [], '3H', 7.55, 7.49), ('t', ['8.0Hz'], '2H', 7.42, 7.42), ('q', ['7.0Hz'], '4H', 2.97, 2.97), ('t', ['7.0Hz'], '6H', 0.6, 0.6)] | 21 | 11 | 21 |
10.1002_adsc.202301106 | c1(S(c2cc3ccccc3cc2NC(C)(C)C)(=O)=O)ccccc1 | 12 | 12 | [0.6959226 0.63789067 0.85940918 0.72226568] | [0.1187487 0.72695314 0.42473371 0.74179693] | 1H NMR | 500 MHz | CDCl3 | 8.62 (s, 1H), 7.88 (d, J = 8.0 Hz, 2H), 7.78 (d, J = 8.0 Hz, 1H), 7.58-7.54 (m, 2H), 7.46 (t, J = 8.0 Hz, 3H), 7.24 (t, J = 7.5 Hz, 1H), 7.05 (s, 1H), 5.96 (brs, 1H), 1.35 (s, 9H) | null | [('s', [], '1H', 8.62, 8.62), ('d', ['8.0Hz'], '2H', 7.88, 7.88), ('d', ['8.0Hz'], '1H', 7.78, 7.78), ('m', [], '2H', 7.58, 7.54), ('t', ['8.0Hz'], '3H', 7.46, 7.46), ('t', ['7.5Hz'], '1H', 7.24, 7.24), ('s', [], '1H', 7.05, 7.05), ('brs', [], '1H', 5.96, 5.96), ('s', [], '9H', 1.35, 1.35)] | 21 | 11 | 21 |
10.1002_adsc.202301106 | O=S(=O)(c1ccccc1)c1cc2ccccc2cc1O | 13 | 13 | [0.72022463 0.13183595 0.86493233 0.19140627] | [0.11930102 0.20937501 0.66720199 0.22578126] | 1H NMR | 400 MHz | CDCl3 | 8.71 (brs, 1H), 8.39 (s, 1H), 8.02-7.99 (m, 2H), 7.82 (d, J = 8.4 Hz, 1H), 7.68 (d, J = 8.4 Hz, 1H), 7.58 (tt, J = 7.6, 1.2 Hz, 1H), 7.54-7.49 (m, 3H), 7.39-7.36 (m, 2H) | null | [('brs', [], '1H', 8.71, 8.71), ('s', [], '1H', 8.39, 8.39), ('m', [], '2H', 8.02, 7.99), ('d', ['8.4Hz'], '1H', 7.82, 7.82), ('d', ['8.4Hz'], '1H', 7.68, 7.68), ('tt', ['7.6Hz', '1.2Hz'], '1H', 7.58, 7.58), ('m', [], '3H', 7.54, 7.49), ('m', [], '2H', 7.39, 7.36)] | 12 | 10 | 12 |
10.1002_adsc.202301106 | CC(C)(C)S(=O)(=O)c1cc2ccccc2cc1O | 17 | 17 | [0.69702722 0.74453126 0.86051381 0.80390629] | [0.1180583 0.80546878 0.42418137 0.81953129] | 1H NMR | 400 MHz | CDCl3 | 8.92 (s, 1H), 8.25 (s, 1H), 7.85 (d, J = 8.0 Hz, 1H), 7.74 (d, J = 8.4 Hz, 1H), 7.57 (ddd, J = 8.0, 6.8, 1.2 Hz, 1H), 7.43-7.38 (m, 2H), 1.42 (s, 9H) | null | [('s', [], '1H', 8.92, 8.92), ('s', [], '1H', 8.25, 8.25), ('d', ['8.0Hz'], '1H', 7.85, 7.85), ('d', ['8.4Hz'], '1H', 7.74, 7.74), ('ddd', ['8.0Hz', '6.8Hz', '1.2Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.43, 7.38), ('s', [], '9H', 1.42, 1.42)] | 16 | 8 | 16 |
10.1002_adsc.202301106 | CCCCS(=O)(=O)c1cc2ccccc2cc1O | 18 | 18 | [0.65946949 0.39882814 0.87376946 0.45820313] | [0.11792022 0.45898441 0.42556219 0.47304689] | 13C NMR | 100 MHz | CDCl3 | 151.2 (C), 138.1 (C), 132.0 (CH), 129.9 (CH), 129.3 (CH), 127.5 (C), 126.7 (CH), 125.2 (CH), 123.9 (C), 113.9 (CH), 56.9 (CH2), 24.4 (CH2), 21.6 (CH2), 13.6 (CH3) | null | [(151.2, None, None), (138.1, None, None), (132.0, None, None), (129.9, None, None), (129.3, None, None), (127.5, None, None), (126.7, None, None), (125.2, None, None), (123.9, None, None), (113.9, None, None), (56.9, None, None), (24.4, None, None), (21.6, None, None), (13.6, None, None)] | 14 | 14 | 14 |
10.1002_adsc.202301106 | c1(CS(c2cc3ccccc3cc2O)(=O)=O)ccccc1 | 18 | 18 | [0.69481797 0.75703129 0.85499062 0.81562504] | [0.11819637 0.82968756 0.87818797 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 8.24 (s, 1H), 7.99 (s, 1H), 7.71 (d, J = 8.4 Hz, 2H), 7.56 (t, J = 7.2 Hz, 1H), 7.38 (t, J = 7.6 Hz, 1H), 7.34-7.31 (m, 2H), 7.24 (t, J = 8.0 Hz, 2H), 7.08 (d, J = 7.6 Hz, 2H), 4.46 (s, 2H) | null | [('s', [], '1H', 8.24, 8.24), ('s', [], '1H', 7.99, 7.99), ('d', ['8.4Hz'], '2H', 7.71, 7.71), ('t', ['7.2Hz'], '1H', 7.56, 7.56), ('t', ['7.6Hz'], '1H', 7.38, 7.38), ('m', [], '2H', 7.34, 7.31), ('t', ['8.0Hz'], '2H', 7.24, 7.24), ('d', ['7.6Hz'], '2H', 7.08, 7.08), ('s', [], '2H', 4.46, 4.46)] | 14 | 11 | 14 |
10.1002_adsc.202301106 | O=S(=O)(c1ccccc1)c1cc2c(cc1O)CCCC2 | 19 | 19 | [0.71470144 0.50234376 0.8583045 0.56171879] | [0.11819637 0.58203129 0.87321712 0.61875006] | 1H NMR | 400 MHz | CDCl3 | 8.88 (s, 1H), 7.93 (d, J = 7.2 Hz, 2H), 7.58 (t, J = 7.2 Hz, 1H), 7.51 (t, J = 8.0 Hz, 2H), 7.33 (s, 1H), 6.70 (s, 1H), 2.71 (s, 2H), 2.65 (s, 2H), 1.73 (quintet, J = 3.6 Hz, 4H) | null | [('s', [], '1H', 8.88, 8.88), ('d', ['7.2Hz'], '2H', 7.93, 7.93), ('t', ['7.2Hz'], '1H', 7.58, 7.58), ('t', ['8.0Hz'], '2H', 7.51, 7.51), ('s', [], '1H', 7.33, 7.33), ('s', [], '1H', 6.7, 6.7), ('s', [], '2H', 2.71, 2.71), ('s', [], '2H', 2.65, 2.65), ('p', ['3.6Hz'], '4H', 1.73, 1.73)] | 16 | 10 | 16 |
10.1002_adsc.202301106 | O=S(=O)(c1ccccc1)c1cc2c(cc1O)CCC2 | 20 | 20 | [0.72353857 0.15371095 0.86051381 0.21289064] | [0.1187487 0.23789065 0.55342416 0.25195314] | 1H NMR | 400 MHz | CDCl3 | 9.11 (s, 1H), 7.92 (dt, J = 7.6, 1.6 Hz, 2H), 7.57 (tt, J = 7.2, 1.2 Hz, 1H), 7.52-7.49 (m, 2H), 7.45 (s, 1H), 6.85 (s, 1H), 2.86 (t, J = 7.6 Hz , 2H), 2.80 (t, J = 7.6 Hz , 2H), 2.04 (quintet, J = 7.6 Hz, 2H) | null | [('s', [], '1H', 9.11, 9.11), ('dt', ['7.6Hz', '1.6Hz'], '2H', 7.92, 7.92), ('tt', ['7.2Hz', '1.2Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.52, 7.49), ('s', [], '1H', 7.45, 7.45), ('s', [], '1H', 6.85, 6.85), ('t', ['7.6Hz'], '2H', 2.86, 2.86), ('t', ['7.6Hz'], '2H', 2.8, 2.8), ('p', ['7.6Hz'], '2H', 2.04, 2.04)] | 14 | 9 | 14 |
10.1002_adsc.202301106 | O=S(=O)(c1ccccc1)c1cc2c(cc1O)CCCCC2 | 20 | 20 | [0.71635841 0.59882817 0.8687986 0.6589844 ] | [0.11819637 0.68359382 0.76551482 0.69765626] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 7.6 Hz, 2H), 7.58 (t, J = 7.6 Hz, 1H), 7.51 (t, J = 8.0 Hz, 2H), 7.32 (s, 1H), 6.75 (s, 1H), 2.72-2.67 (m, 4H), 1.80-1.74 (m, 2H), 1.62-1.55 (m, 4H) | null | [('d', ['7.6Hz'], '2H', 7.93, 7.93), ('t', ['7.6Hz'], '1H', 7.58, 7.58), ('t', ['8.0Hz'], '2H', 7.51, 7.51), ('s', [], '1H', 7.32, 7.32), ('s', [], '1H', 6.75, 6.75), ('m', [], '4H', 2.72, 2.67), ('m', [], '2H', 1.8, 1.74), ('m', [], '4H', 1.62, 1.55)] | 18 | 11 | 17 |
10.1002_adsc.202301106 | c1(S(c2cc3c(cc2O)-c2ccccc2CC3)(=O)=O)ccccc1 | 21 | 21 | [0.6903994 0.23671876 0.85388599 0.3199219 ] | [0.11985333 0.33437501 0.7903692 0.35078126] | 1H NMR | 400 MHz | CDCl3 | 9.11 (s, 1H), 7.98 (d, J = 7.2 Hz, 2H), 7.71-7.68 (m, 1H), 7.61 (tt, J = 7.2, 2.4 Hz, 1H), 7.54 (t, J = 7.6 Hz, 2H), 7.48 (s, 1H), 7.36 (s, 1H), 7.33-7.27 (m, 2H), 7.24-7.22 (m, 1H), 2.85-2.75 (m, 4H) | null | [('s', [], '1H', 9.11, 9.11), ('d', ['7.2Hz'], '2H', 7.98, 7.98), ('m', [], '1H', 7.71, 7.68), ('tt', ['7.2Hz', '2.4Hz'], '1H', 7.61, 7.61), ('t', ['7.6Hz'], '2H', 7.54, 7.54), ('s', [], '1H', 7.48, 7.48), ('s', [], '1H', 7.36, 7.36), ('m', [], '2H', 7.33, 7.27), ('m', [], '1H', 7.24, 7.22), ('m', [], '4H', 2.85, 2.75)... | 16 | 12 | 16 |
10.1002_adsc.202301106 | CCc1cc(O)c(S(=O)(=O)c2ccccc2)cc1C | 21 | 21 | [0.70475968 0.68984376 0.86382775 0.74843751] | [0.1187487 0.75742193 0.72022463 0.77226565] | 1H NMR | 400 MHz | CDCl3 | 9.00 (s, 1H), 7.93 (dt, J = 8.4, 3.2 Hz, 2H), 7.58 (tt, J = 7.6, 1.2 Hz, 1H), 7.53-7.49 (m, 2H), 7.36 (s, 1H), 6.81 (s, 1H), 2.54 (q, J = 7.6 Hz, 2H), 2.18 (s, 3H), 1.17 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 9.0, 9.0), ('dt', ['8.4Hz', '3.2Hz'], '2H', 7.93, 7.93), ('tt', ['7.6Hz', '1.2Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.53, 7.49), ('s', [], '1H', 7.36, 7.36), ('s', [], '1H', 6.81, 6.81), ('q', ['7.6Hz'], '2H', 2.54, 2.54), ('s', [], '3H', 2.18, 2.18), ('t', ['7.2Hz'], '3H', 1.17, 1.17)] | 16 | 9 | 16 |
10.1002_adsc.202301106 | S(c1c(O)cc2ccccc2c1C)(c1ccccc1)(=O)=O | 22 | 22 | [0.70807361 0.34765629 0.8583045 0.41171877] | [0.11819637 0.43437503 0.68708546 0.44843751] | 1H NMR | 400 MHz | CDCl3 | 10.28 (s, 1H), 7.97-7.92 (m, 3H), 7.67 (d, J = 8.4 Hz, 1H), 7.60 (tt, J = 7.2, 1.2 Hz, 1H), 7.54-7.49 (m, 3H), 7.36-7.33 (m, 2H), 2.79 (s, 3H) | null | [('s', [], '1H', 10.28, 10.28), ('m', [], '3H', 7.97, 7.92), ('d', ['8.4Hz'], '1H', 7.67, 7.67), ('tt', ['7.2Hz', '1.2Hz'], '1H', 7.6, 7.6), ('m', [], '3H', 7.54, 7.49), ('m', [], '2H', 7.36, 7.33), ('s', [], '3H', 2.79, 2.79)] | 14 | 10 | 14 |
10.1002_adsc.202301106 | c1(S(c2c(O)cc3ccccc3c2-c2ccccc2)(=O)=O)ccccc1 | 22 | 22 | [0.72132926 0.76875004 0.86272307 0.82968756] | [0.11819637 0.83281253 0.42473371 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 10.42 (s, 1H), 7.71 (d, J = 8.4 Hz, 1H), 7.50 (s, 1H), 7.48-7.44 (m, 2H), 7.36 (tt, J = 8.8, 1.2 Hz, 3H), 7.30-7.27 (m, 2H), 7.22 (t, J = 8.0 Hz, 2H), 7.11 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 6.98 (d, J = 8.8 Hz, 1H), 6.83 (dd, J = 8.0, 0.8 Hz, 2H) | null | [('s', [], '1H', 10.42, 10.42), ('d', ['8.4Hz'], '1H', 7.71, 7.71), ('s', [], '1H', 7.5, 7.5), ('m', [], '2H', 7.48, 7.44), ('tt', ['8.8Hz', '1.2Hz'], '3H', 7.36, 7.36), ('m', [], '2H', 7.3, 7.27), ('t', ['8.0Hz'], '2H', 7.22, 7.22), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.11, 7.11), ('d', ['8.8Hz'], '1H', 6.98, 6... | 16 | 12 | 16 |
10.1002_adsc.202301106 | c1(S(c2cc3[nH]c4ccccc4c3cc2O)(=O)=O)ccccc1 | 25 | 25 | [0.68598083 0.13027344 0.86051381 0.19960939] | [0.11985333 0.21171876 0.57717391 0.22656252] | 1H NMR | 400 MHz | CD3OD | 8.14 (s, 1H), 8.05-8.00 (m, 3H), 7.64 (t, J = 7.6 Hz, 1H), 7.57 (t, J = 7.6 Hz, 2H), 7.53 (s, 1H), 7.49-7.44 (m, 2H), 7.17 (ddd, J = 8.0, 5.6, 2.0 Hz, 1H) | null | [('s', [], '1H', 8.14, 8.14), ('m', [], '3H', 8.05, 8.0), ('t', ['7.6Hz'], '1H', 7.64, 7.64), ('t', ['7.6Hz'], '2H', 7.57, 7.57), ('s', [], '1H', 7.53, 7.53), ('m', [], '2H', 7.49, 7.44), ('ddd', ['8.0Hz', '5.6Hz', '2.0Hz'], '1H', 7.17, 7.17)] | 13 | 11 | 11 |
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