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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c5gc01056j | O=C1Nc2ccc(Cl)cc2C1(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1 | 13 | 13 | [0.15105939 0.73203131 0.305985 0.83046876] | [0.14912627 0.84140631 0.66720199 0.85546882] | 1H NMR | 400 MHz | DMSO-d6 | 9.78 (s, 1H), 7.54 (d, J = 7.3 Hz, 2H), 7.47 (t, J = 7.2 Hz, 1H), 7.39 (t, J = 7.4 Hz, 2H), 7.21 (t, J = 7.4 Hz, 1H), 7.18-6.95 (m, 8H), 6.90 (d, J = 1.8 Hz, 1H), 6.50 (s, 2H), 6.19 (d, J = 8.3 Hz, 1H), 3.68 (d, J = 12.7 Hz, 1H), 3.28 (d, J = 12.7 Hz, 1H) | null | [('s', [], '1H', 9.78, 9.78), ('d', ['7.3Hz'], '2H', 7.54, 7.54), ('t', ['7.2Hz'], '1H', 7.47, 7.47), ('t', ['7.4Hz'], '2H', 7.39, 7.39), ('t', ['7.4Hz'], '1H', 7.21, 7.21), ('m', [], '8H', 7.18, 6.95), ('d', ['1.8Hz'], '1H', 6.9, 6.9), ('s', [], '2H', 6.5, 6.5), ('d', ['8.3Hz'], '1H', 6.19, 6.19), ('d', ['12.7Hz'], '1... | 21 | 11 | 21 |
10.1039_c5gc01056j | O=C1Nc2ccc(Cl)cc2C1(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1 | 13 | 13 | [0.15105939 0.73203131 0.305985 0.83046876] | [0.14912627 0.84140631 0.66720199 0.85546882] | 13C NMR | 101 MHz | DMSO-d6 | 178.16, 170.53, 140.71, 139.98, 136.34, 135.54, 135.03, 131.16, 131.02, 128.67, 128.59, 128.45, 128.37, 127.83, 127.64, 127.05, 125.47, 124.70, 110.91, 70.91, 47.30 | null | [(178.16, None, None), (170.53, None, None), (140.71, None, None), (139.98, None, None), (136.34, None, None), (135.54, None, None), (135.03, None, None), (131.16, None, None), (131.02, None, None), (128.67, None, None), (128.59, None, None), (128.45, None, None), (128.37, None, None), (127.83, None, None), (127.64, No... | 28 | 18 | 21 |
10.1039_c5gc01056j | O=C1Nc2ccc(Br)cc2C1(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1 | 14 | 14 | [0.15133554 0.27773439 0.305985 0.37578128] | [0.14857395 0.41093753 0.84781045 0.47031252] | 1H NMR | 400 MHz | DMSO-d6 | 9.78 (s, 1H), 7.53 (d, J = 7.3 Hz, 2H), 7.47 (t, J = 7.1 Hz, 1H), 7.40 (t, J = 7.4 Hz, 2H), 7.26-7.01 (m, 7H), 7.02-6.96 (m, 3H), 6.51 (s, 2H), 6.15 (d, J = 8.3 Hz, 1H), 3.67 (d, J = 12.7 Hz, 1H), 3.26 (d, J = 12.7 Hz, 1H) | null | [('s', [], '1H', 9.78, 9.78), ('d', ['7.3Hz'], '2H', 7.53, 7.53), ('t', ['7.1Hz'], '1H', 7.47, 7.47), ('t', ['7.4Hz'], '2H', 7.4, 7.4), ('m', [], '7H', 7.26, 7.01), ('m', [], '3H', 7.02, 6.96), ('s', [], '2H', 6.51, 6.51), ('d', ['8.3Hz'], '1H', 6.15, 6.15), ('d', ['12.7Hz'], '1H', 3.67, 3.67), ('d', ['12.7Hz'], '1H', ... | 21 | 11 | 21 |
10.1039_c5gc01056j | O=C1Nc2ccc(Br)cc2C1(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1 | 14 | 14 | [0.15133554 0.27773439 0.305985 0.37578128] | [0.14857395 0.41093753 0.84781045 0.47031252] | 13C NMR | 101 MHz | DMSO-d6 | 178.03, 170.52, 141.09, 139.98, 136.33, 135.56, 135.44, 131.21, 131.05, 128.69, 128.59, 128.47, 127.83, 127.65, 127.45, 127.06, 113.08, 111.46, 70.84, 47.26 | null | [(178.03, None, None), (170.52, None, None), (141.09, None, None), (139.98, None, None), (136.33, None, None), (135.56, None, None), (135.44, None, None), (131.21, None, None), (131.05, None, None), (128.69, None, None), (128.59, None, None), (128.47, None, None), (127.83, None, None), (127.65, None, None), (127.45, No... | 28 | 18 | 20 |
10.1039_c5gc01056j | NC1(Cc2ccccc2)C(=O)Nc2ccccc21 | 14 | 14 | [0.15133554 0.63671875 0.29687175 0.71953128] | [0.14802163 0.76328131 0.84725811 0.82265626] | 1H NMR | 400 MHz | DMSO-d6 | 10.02 (s, 1H), 7.24 (d, J = 7.3 Hz, 1H), 7.13-6.99 (m, 4H), 6.93 (t, J = 7.4 Hz, 1H), 6.84 (dd, J = 6.4, 2.7 Hz, 2H), 6.59 (d, J = 7.7 Hz, 1H), 2.99 (dd, J = 42.5, 12.7 Hz, 2H), 2.21 (s, 2H) | null | [('s', [], '1H', 10.02, 10.02), ('d', ['7.3Hz'], '1H', 7.24, 7.24), ('m', [], '4H', 7.13, 6.99), ('t', ['7.4Hz'], '1H', 6.93, 6.93), ('dd', ['6.4Hz', '2.7Hz'], '2H', 6.84, 6.84), ('d', ['7.7Hz'], '1H', 6.59, 6.59), ('dd', ['42.5Hz', '12.7Hz'], '2H', 2.99, 2.99), ('s', [], '2H', 2.21, 2.21)] | 14 | 10 | 14 |
10.1039_c5gc01056j | NC1(Cc2ccccc2)C(=O)Nc2ccccc21 | 14 | 14 | [0.15133554 0.63671875 0.29687175 0.71953128] | [0.14802163 0.76328131 0.84725811 0.82265626] | 13C NMR | 101 MHz | DMSO-d6 | 181.37, 142.14, 136.27, 132.70, 130.34, 128.68, 127.86, 126.68, 124.76, 121.55, 109.58, 62.96, 45.37 | null | [(181.37, None, None), (142.14, None, None), (136.27, None, None), (132.7, None, None), (130.34, None, None), (128.68, None, None), (127.86, None, None), (126.68, None, None), (124.76, None, None), (121.55, None, None), (109.58, None, None), (62.96, None, None), (45.37, None, None)] | 15 | 13 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccc(F)cc2)C(=O)Nc2ccccc21 | 15 | 15 | [0.15105939 0.08969727 0.32448772 0.17246094] | [0.15464947 0.19316407 0.68377158 0.20644533] | 1H NMR | 400 MHz | DMSO-d6 | 10.03 (s, 1H), 7.23 (d, J = 7.3 Hz, 1H), 7.10 (t, J = 7.6 Hz, 1H), 6.99-6.80 (m, 5H), 6.61 (d, J = 7.7 Hz, 1H), 2.98 (dd, J = 46.4, 12.8 Hz, 2H), 2.21 (s, 2H) | null | [('s', [], '1H', 10.03, 10.03), ('d', ['7.3Hz'], '1H', 7.23, 7.23), ('t', ['7.6Hz'], '1H', 7.1, 7.1), ('m', [], '5H', 6.99, 6.8), ('d', ['7.7Hz'], '1H', 6.61, 6.61), ('dd', ['46.4Hz', '12.8Hz'], '2H', 2.98, 2.98), ('s', [], '2H', 2.21, 2.21)] | 13 | 9 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccc(F)cc2)C(=O)Nc2ccccc21 | 15 | 15 | [0.15105939 0.08969727 0.32448772 0.17246094] | [0.15464947 0.19316407 0.68377158 0.20644533] | 13C NMR | 101 MHz | DMSO-d6 | 181.34, 162.58, 160.17, 142.09, 132.51, 132.44, 132.41, 132.14, 132.06, 128.78, 124.77, 121.62, 114.69, 114.48, 109.62, 62.93, 44.36 | null | [(181.34, None, None), (162.58, None, None), (160.17, None, None), (142.09, None, None), (132.51, None, None), (132.44, None, None), (132.41, None, None), (132.14, None, None), (132.06, None, None), (128.78, None, None), (124.77, None, None), (121.62, None, None), (114.69, None, None), (114.48, None, None), (109.62, No... | 15 | 13 | 17 |
10.1039_c5gc01056j | [N+](c1ccc(CC2(N)C(=O)Nc3ccccc32)cc1)(=O)[O-] | 15 | 15 | [0.15133554 0.36328129 0.34685664 0.44609378] | [0.14926434 0.46679691 0.67051588 0.48007815] | 1H NMR | 400 MHz | DMSO-d6 | 10.14 (s, 1H), 7.97 (d, J = 8.3 Hz, 2H), 7.22 (t, J = 8.6 Hz, 1H), 7.19-7.07 (m, 3H), 6.95 (t, J = 7.4 Hz, 1H), 6.65 (d, J = 7.6 Hz, 1H), 3.14 (dd, J = 56.8, 12.5 Hz, 2H), 2.37 (s, 2H) | null | [('s', [], '1H', 10.14, 10.14), ('d', ['8.3Hz'], '2H', 7.97, 7.97), ('t', ['8.6Hz'], '1H', 7.22, 7.22), ('m', [], '3H', 7.19, 7.07), ('t', ['7.4Hz'], '1H', 6.95, 6.95), ('d', ['7.6Hz'], '1H', 6.65, 6.65), ('dd', ['56.8Hz', '12.5Hz'], '2H', 3.14, 3.14), ('s', [], '2H', 2.37, 2.37)] | 13 | 9 | 13 |
10.1039_c5gc01056j | [N+](c1ccc(CC2(N)C(=O)Nc3ccccc32)cc1)(=O)[O-] | 15 | 15 | [0.15133554 0.36328129 0.34685664 0.44609378] | [0.14926434 0.46679691 0.67051588 0.48007815] | 13C NMR | 101 MHz | DMSO-d6 | 181.00, 146.61, 144.66, 141.93, 132.04, 131.72, 129.00, 124.86, 122.91, 121.78, 109.79, 62.81, 44.74 | null | [(181.0, None, None), (146.61, None, None), (144.66, None, None), (141.93, None, None), (132.04, None, None), (131.72, None, None), (129.0, None, None), (124.86, None, None), (122.91, None, None), (121.78, None, None), (109.79, None, None), (62.81, None, None), (44.74, None, None)] | 15 | 13 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2ccccc21 | 15 | 15 | [0.1516117 0.63671875 0.34299042 0.71953128] | [0.14857395 0.76250003 0.84891508 0.82343754] | 1H NMR | 400 MHz | DMSO-d6 | 10.09 (s, 1H), 7.45 (d, J = 8.0 Hz, 2H), 7.25 (d, J = 7.3 Hz, 1H), 7.10 (dd, J = 19.3, 7.8 Hz, 3H), 6.95 (t, J = 7.5 Hz, 1H), 6.63 (d, J = 7.7 Hz, 1H), 3.09 (dd, J = 50.5, 12.6 Hz, 2H), 2.28 (s, 2H) | null | [('s', [], '1H', 10.09, 10.09), ('d', ['8.0Hz'], '2H', 7.45, 7.45), ('d', ['7.3Hz'], '1H', 7.25, 7.25), ('dd', ['19.3Hz', '7.8Hz'], '3H', 7.1, 7.1), ('t', ['7.5Hz'], '1H', 6.95, 6.95), ('d', ['7.7Hz'], '1H', 6.63, 6.63), ('dd', ['50.5Hz', '12.6Hz'], '2H', 3.09, 3.09), ('s', [], '2H', 2.28, 2.28)] | 13 | 9 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2ccccc21 | 15 | 15 | [0.1516117 0.63671875 0.34299042 0.71953128] | [0.14857395 0.76250003 0.84891508 0.82343754] | 13C NMR | 101 MHz | DMSO-d6 | 181.10, 142.00, 141.22, 132.28, 131.16, 128.92, 127.59, 127.28, 126.15, 124.80, 124.67, 124.64, 123.44, 121.71, 109.69, 62.82, 44.90 | null | [(181.1, None, None), (142.0, None, None), (141.22, None, None), (132.28, None, None), (131.16, None, None), (128.92, None, None), (127.59, None, None), (127.28, None, None), (126.15, None, None), (124.8, None, None), (124.67, None, None), (124.64, None, None), (123.44, None, None), (121.71, None, None), (109.69, None,... | 16 | 14 | 17 |
10.1039_c5gc01056j | NC1(Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2ccccc21 | 15 | 15 | [0.1516117 0.63671875 0.34299042 0.71953128] | [0.14857395 0.76250003 0.84891508 0.82343754] | 19F NMR | 376 MHz | DMSO-d6 | -60.81 | null | [(-60.81, None, None)] | 3 | 1 | 1 |
10.1039_c5gc01056j | N#Cc1ccc(CC2(N)C(=O)Nc3ccccc32)cc1 | 16 | 16 | [0.15133554 0.12226563 0.33691491 0.20546876] | [0.1502309 0.22578126 0.75557311 0.23906251] | 1H NMR | 400 MHz | DMSO-d6 | 10.06 (s, 1H), 7.24 (d, J = 7.3 Hz, 1H), 7.11 (t, J = 9.1 Hz, 3H), 6.94 (t, J = 7.4 Hz, 1H), 6.85 (d, J = 8.3 Hz, 2H), 6.63 (d, J = 7.7 Hz, 1H), 2.99 (dd, J = 47.3, 12.7 Hz, 2H), 2.24 (s, 2H) | null | [('s', [], '1H', 10.06, 10.06), ('d', ['7.3Hz'], '1H', 7.24, 7.24), ('t', ['9.1Hz'], '3H', 7.11, 7.11), ('t', ['7.4Hz'], '1H', 6.94, 6.94), ('d', ['8.3Hz'], '2H', 6.85, 6.85), ('d', ['7.7Hz'], '1H', 6.63, 6.63), ('dd', ['47.3Hz', '12.7Hz'], '2H', 2.99, 2.99), ('s', [], '2H', 2.24, 2.24)] | 13 | 9 | 13 |
10.1039_c5gc01056j | N#Cc1ccc(CC2(N)C(=O)Nc3ccccc32)cc1 | 16 | 16 | [0.15133554 0.12226563 0.33691491 0.20546876] | [0.1502309 0.22578126 0.75557311 0.23906251] | 13C NMR | 101 MHz | DMSO-d6 | 181.24, 142.06, 135.29, 132.40, 132.14, 131.51, 128.84, 127.83, 124.78, 121.67, 109.67, 62.88, 44.51 | null | [(181.24, None, None), (142.06, None, None), (135.29, None, None), (132.4, None, None), (132.14, None, None), (131.51, None, None), (128.84, None, None), (127.83, None, None), (124.78, None, None), (121.67, None, None), (109.67, None, None), (62.88, None, None), (44.51, None, None)] | 16 | 14 | 13 |
10.1039_c5gc01056j | CCOc1ccc(CC2(N)C(=O)Nc3ccccc32)cc1 | 16 | 16 | [0.15119747 0.39531253 0.36121697 0.47890626] | [0.15464947 0.49921879 0.68377158 0.51171879] | 1H NMR | 400 MHz | DMSO-d6 | 9.99 (s, 1H), 7.24 (d, J = 7.3 Hz, 1H), 7.09 (t, J = 7.6 Hz, 1H), 6.93 (t, J = 7.4 Hz, 1H), 6.73 (d, J = 8.5 Hz, 2H), 6.60 (t, J = 7.8 Hz, 3H), 3.86 (q, J = 6.9 Hz, 2H), 2.92 (dd, J = 41.6, 12.9 Hz, 2H), 2.16 (s, 2H), 1.24 (t, J = 6.9 Hz, 3H) | null | [('s', [], '1H', 9.99, 9.99), ('d', ['7.3Hz'], '1H', 7.24, 7.24), ('t', ['7.6Hz'], '1H', 7.09, 7.09), ('t', ['7.4Hz'], '1H', 6.93, 6.93), ('d', ['8.5Hz'], '2H', 6.73, 6.73), ('t', ['7.8Hz'], '3H', 6.6, 6.6), ('q', ['6.9Hz'], '2H', 3.86, 3.86), ('dd', ['41.6Hz', '12.9Hz'], '2H', 2.92, 2.92), ('s', [], '2H', 2.16, 2.16),... | 18 | 11 | 18 |
10.1039_c5gc01056j | CCOc1ccc(CC2(N)C(=O)Nc3ccccc32)cc1 | 16 | 16 | [0.15119747 0.39531253 0.36121697 0.47890626] | [0.15464947 0.49921879 0.68377158 0.51171879] | 13C NMR | 101 MHz | DMSO-d6 | 181.50, 157.43, 142.18, 132.84, 131.30, 128.64, 127.98, 124.71, 121.55, 113.71, 109.56, 63.01, 44.55, 15.13 | null | [(181.5, None, None), (157.43, None, None), (142.18, None, None), (132.84, None, None), (131.3, None, None), (128.64, None, None), (127.98, None, None), (124.71, None, None), (121.55, None, None), (113.71, None, None), (109.56, None, None), (63.01, None, None), (44.55, None, None), (15.13, None, None)] | 17 | 15 | 14 |
10.1039_c5gc01056j | NC1(Cc2ccc(-c3ccccc3)cc2)C(=O)Nc2ccccc21 | 16 | 16 | [0.15147363 0.67265628 0.36894942 0.76640628] | [0.14857395 0.81406256 0.84836274 0.87343751] | 1H NMR | 400 MHz | DMSO-d6 | 10.06 (s, 1H), 7.57 (d, J = 7.5 Hz, 2H), 7.39 (dd, J = 12.0, 5.2 Hz, 4H), 7.35-7.25 (m, 2H), 7.11 (t, J = 7.6 Hz, 1H), 6.96 (dd, J = 10.5, 8.0 Hz, 3H), 6.63 (d, J = 7.6 Hz, 1H), 3.05 (dd, J = 45.0, 12.7 Hz, 2H), 2.26 (s, 2H) | null | [('s', [], '1H', 10.06, 10.06), ('d', ['7.5Hz'], '2H', 7.57, 7.57), ('dd', ['12.0Hz', '5.2Hz'], '4H', 7.39, 7.39), ('m', [], '2H', 7.35, 7.25), ('t', ['7.6Hz'], '1H', 7.11, 7.11), ('dd', ['10.5Hz', '8.0Hz'], '3H', 6.96, 6.96), ('d', ['7.6Hz'], '1H', 6.63, 6.63), ('dd', ['45.0Hz', '12.7Hz'], '2H', 3.05, 3.05), ('s', [],... | 18 | 12 | 18 |
10.1039_c5gc01056j | NC1(Cc2ccc(-c3ccccc3)cc2)C(=O)Nc2ccccc21 | 16 | 16 | [0.15147363 0.67265628 0.36894942 0.76640628] | [0.14857395 0.81406256 0.84836274 0.87343751] | 13C NMR | 101 MHz | DMSO-d6 | 181.34, 142.17, 140.12, 138.30, 135.63, 132.74, 130.98, 129.32, 128.78, 127.69, 126.82, 126.05, 124.80, 121.66, 109.65, 62.92, 44.93 | null | [(181.34, None, None), (142.17, None, None), (140.12, None, None), (138.3, None, None), (135.63, None, None), (132.74, None, None), (130.98, None, None), (129.32, None, None), (128.78, None, None), (127.69, None, None), (126.82, None, None), (126.05, None, None), (124.8, None, None), (121.66, None, None), (109.65, None... | 21 | 17 | 17 |
10.1039_c5gc01056j | CCc1ccc(CC2(N)C(=O)Nc3ccccc32)cc1 | 17 | 17 | [0.15105939 0.14472657 0.33691491 0.22871094] | [0.15464947 0.24921876 0.67548678 0.26210939] | 1H NMR | 400 MHz | CDCl3 | 7.74 (s, 1H), 7.29 (s, 1H), 7.19 (t, J = 7.6 Hz, 1H), 7.05 (t, J = 7.4 Hz, 1H), 6.93 (d, J = 7.5 Hz, 2H), 6.82 (d, J = 7.2 Hz, 2H), 6.71 (d, J = 7.6 Hz, 1H), 3.09 (dd, J = 45.7, 12.7 Hz, 2H), 2.53 (q, J = 7.5 Hz, 2H), 2.05 (s, 2H), 1.15 (t, J = 7.5 Hz, 3H) | null | [('s', [], '1H', 7.74, 7.74), ('s', [], '1H', 7.29, 7.29), ('t', ['7.6Hz'], '1H', 7.19, 7.19), ('t', ['7.4Hz'], '1H', 7.05, 7.05), ('d', ['7.5Hz'], '2H', 6.93, 6.93), ('d', ['7.2Hz'], '2H', 6.82, 6.82), ('d', ['7.6Hz'], '1H', 6.71, 6.71), ('dd', ['45.7Hz', '12.7Hz'], '2H', 3.09, 3.09), ('q', ['7.5Hz'], '2H', 2.53, 2.53... | 18 | 11 | 18 |
10.1039_c5gc01056j | CCc1ccc(CC2(N)C(=O)Nc3ccccc32)cc1 | 17 | 17 | [0.15105939 0.14472657 0.33691491 0.22871094] | [0.15464947 0.24921876 0.67548678 0.26210939] | 13C NMR | 101 MHz | CDCl3 | 182.59, 142.64, 140.54, 131.85, 131.60, 130.23, 128.94, 127.26, 124.65, 122.47, 110.08, 62.79, 44.70, 28.37, 15.40 | null | [(182.59, None, None), (142.64, None, None), (140.54, None, None), (131.85, None, None), (131.6, None, None), (130.23, None, None), (128.94, None, None), (127.26, None, None), (124.65, None, None), (122.47, None, None), (110.08, None, None), (62.79, None, None), (44.7, None, None), (28.37, None, None), (15.4, None, Non... | 17 | 15 | 15 |
10.1039_c5gc01056j | Cc1ccc(CC2(N)C(=O)Nc3ccccc32)cc1 | 17 | 17 | [0.15105939 0.41875003 0.32144995 0.50234376] | [0.14967859 0.52226565 0.68432387 0.53554689] | 1H NMR | 400 MHz | CDCl3 | 8.79 (s, 1H), 7.29-7.21 (m, 1H), 7.17 (t, J = 7.6 Hz, 1H), 7.03 (t, J = 7.5 Hz, 1H), 6.83 (dd, J = 32.9, 7.7 Hz, 4H), 6.72 (d, J = 7.7 Hz, 1H), 3.04 (dd, J = 43.1, 13.0 Hz, 2H), 2.19 (s, 3H), 1.96 (s, 2H) | null | [('s', [], '1H', 8.79, 8.79), ('m', [], '1H', 7.29, 7.21), ('t', ['7.6Hz'], '1H', 7.17, 7.17), ('t', ['7.5Hz'], '1H', 7.03, 7.03), ('dd', ['32.9Hz', '7.7Hz'], '4H', 6.83, 6.83), ('d', ['7.7Hz'], '1H', 6.72, 6.72), ('dd', ['43.1Hz', '13.0Hz'], '2H', 3.04, 3.04), ('s', [], '3H', 2.19, 2.19), ('s', [], '2H', 1.96, 1.96)] | 16 | 10 | 16 |
10.1039_c5gc01056j | Cc1ccc(CC2(N)C(=O)Nc3ccccc32)cc1 | 17 | 17 | [0.15105939 0.41875003 0.32144995 0.50234376] | [0.14967859 0.52226565 0.68432387 0.53554689] | 13C NMR | 101 MHz | CDCl3 | 182.52, 140.54, 136.28, 131.59, 131.55, 130.12, 128.95, 128.48, 124.62, 122.48, 110.06, 62.85, 44.72, 21.04 | null | [(182.52, None, None), (140.54, None, None), (136.28, None, None), (131.59, None, None), (131.55, None, None), (130.12, None, None), (128.95, None, None), (128.48, None, None), (124.62, None, None), (122.48, None, None), (110.06, None, None), (62.85, None, None), (44.72, None, None), (21.04, None, None)] | 16 | 14 | 14 |
10.1039_c5gc01056j | NC1(Cc2ccc(Cl)cc2)C(=O)Nc2ccccc21 | 17 | 17 | [0.15133554 0.69140632 0.32973474 0.77578126] | [0.15478754 0.79492195 0.68377158 0.80781254] | 1H NMR | 400 MHz | DMSO-d6 | 10.06 (s, 1H), 7.24 (d, J = 7.3 Hz, 1H), 7.11 (t, J = 9.0 Hz, 3H), 6.94 (t, J = 7.4 Hz, 1H), 6.85 (d, J = 8.3 Hz, 2H), 6.63 (d, J = 7.7 Hz, 1H), 2.99 (dd, J = 47.3, 12.7 Hz, 2H), 2.24 (s, 2H) | null | [('s', [], '1H', 10.06, 10.06), ('d', ['7.3Hz'], '1H', 7.24, 7.24), ('t', ['9.0Hz'], '3H', 7.11, 7.11), ('t', ['7.4Hz'], '1H', 6.94, 6.94), ('d', ['8.3Hz'], '2H', 6.85, 6.85), ('d', ['7.7Hz'], '1H', 6.63, 6.63), ('dd', ['47.3Hz', '12.7Hz'], '2H', 2.99, 2.99), ('s', [], '2H', 2.24, 2.24)] | 13 | 9 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccc(Cl)cc2)C(=O)Nc2ccccc21 | 17 | 17 | [0.15133554 0.69140632 0.32973474 0.77578126] | [0.15478754 0.79492195 0.68377158 0.80781254] | 13C NMR | 101 MHz | DMSO-d6 | 181.24, 142.06, 135.29, 132.40, 132.14, 131.50, 128.84, 127.83, 124.78, 121.67, 109.67, 62.88, 44.51 | null | [(181.24, None, None), (142.06, None, None), (135.29, None, None), (132.4, None, None), (132.14, None, None), (131.5, None, None), (128.84, None, None), (127.83, None, None), (124.78, None, None), (121.67, None, None), (109.67, None, None), (62.88, None, None), (44.51, None, None)] | 15 | 13 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccc(Br)cc2)C(=O)Nc2ccccc21 | 18 | 18 | [0.15105939 0.14511719 0.3308394 0.22871094] | [0.15464947 0.24902346 0.68432387 0.26230471] | 1H NMR | 400 MHz | DMSO-d6 | 10.04 (s, 1H), 7.25 (t, J = 7.9 Hz, 3H), 7.10 (t, J = 7.4 Hz, 1H), 6.94 (t, J = 7.4 Hz, 1H), 6.79 (d, J = 8.3 Hz, 2H), 6.62 (d, J = 7.7 Hz, 1H), 2.96 (dd, J = 47.2, 12.7 Hz, 2H), 2.27 (s, 2H) | null | [('s', [], '1H', 10.04, 10.04), ('t', ['7.9Hz'], '3H', 7.25, 7.25), ('t', ['7.4Hz'], '1H', 7.1, 7.1), ('t', ['7.4Hz'], '1H', 6.94, 6.94), ('d', ['8.3Hz'], '2H', 6.79, 6.79), ('d', ['7.7Hz'], '1H', 6.62, 6.62), ('dd', ['47.2Hz', '12.7Hz'], '2H', 2.96, 2.96), ('s', [], '2H', 2.27, 2.27)] | 13 | 9 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccc(Br)cc2)C(=O)Nc2ccccc21 | 18 | 18 | [0.15105939 0.14511719 0.3308394 0.22871094] | [0.15464947 0.24902346 0.68432387 0.26230471] | 13C NMR | 101 MHz | DMSO-d6 | 181.18, 142.05, 135.71, 132.54, 132.38, 130.76, 128.84, 124.78, 121.68, 120.07, 109.67, 62.81, 44.55 | null | [(181.18, None, None), (142.05, None, None), (135.71, None, None), (132.54, None, None), (132.38, None, None), (130.76, None, None), (128.84, None, None), (124.78, None, None), (121.68, None, None), (120.07, None, None), (109.67, None, None), (62.81, None, None), (44.55, None, None)] | 15 | 13 | 13 |
10.1039_c5gc01056j | NC1(Cc2cccc3ccccc23)C(=O)Nc2ccccc21 | 18 | 18 | [0.15105939 0.42343752 0.29714789 0.53593753] | [0.14857395 0.58125004 0.84836274 0.71171878] | 1H NMR | 400 MHz | DMSO-d6 | 10.03 (s, 1H), 8.12-8.02 (m, 1H), 7.82-7.73 (m, 1H), 7.67 (d, J = 8.1 Hz, 1H), 7.42-7.33 (m, 2H), 7.27-7.16 (m, 2H), 7.10 (d, J = 7.0 Hz, 1H), 7.01 (t, J = 7.5 Hz, 1H), 6.79 (t, J = 7.5 Hz, 1H), 6.56 (d, J = 7.7 Hz, 1H), 3.53 (s, 2H), 2.32 (s, 2H) | null | [('s', [], '1H', 10.03, 10.03), ('m', [], '1H', 8.12, 8.02), ('m', [], '1H', 7.82, 7.73), ('d', ['8.1Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.42, 7.33), ('m', [], '2H', 7.27, 7.16), ('d', ['7.0Hz'], '1H', 7.1, 7.1), ('t', ['7.5Hz'], '1H', 7.01, 7.01), ('t', ['7.5Hz'], '1H', 6.79, 6.79), ('d', ['7.7Hz'], '1H', 6.56, 6... | 16 | 14 | 16 |
10.1039_c5gc01056j | NC1(Cc2ccco2)C(=O)Nc2ccccc21 | 18 | 18 | [0.15105939 0.73046882 0.28941541 0.81328128] | [0.14912627 0.83281253 0.74894523 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 9.10 (s, 1H), 7.31-7.17 (m, 2H), 7.14 (d, J = 7.3 Hz, 1H), 7.01 (t, J = 7.5 Hz, 1H), 6.84 (d, J = 7.7 Hz, 1H), 6.18 (s, 1H), 5.90 (d, J = 2.5 Hz, 1H), 3.14 (dd, J = 42.9, 14.6 Hz, 2H), 2.04 (s, 2H) | null | [('s', [], '1H', 9.1, 9.1), ('m', [], '2H', 7.31, 7.17), ('d', ['7.3Hz'], '1H', 7.14, 7.14), ('t', ['7.5Hz'], '1H', 7.01, 7.01), ('d', ['7.7Hz'], '1H', 6.84, 6.84), ('s', [], '1H', 6.18, 6.18), ('d', ['2.5Hz'], '1H', 5.9, 5.9), ('dd', ['42.9Hz', '14.6Hz'], '2H', 3.14, 3.14), ('s', [], '2H', 2.04, 2.04)] | 12 | 10 | 12 |
10.1039_c5gc01056j | NC1(Cc2ccco2)C(=O)Nc2ccccc21 | 18 | 18 | [0.15105939 0.73046882 0.28941541 0.81328128] | [0.14912627 0.83281253 0.74894523 0.84531256] | 13C NMR | 101 MHz | CDCl3 | 182.21, 149.98, 141.77, 140.47, 131.56, 129.09, 124.41, 122.66, 110.29, 110.20, 108.38, 61.43, 37.28 | null | [(182.21, None, None), (149.98, None, None), (141.77, None, None), (140.47, None, None), (131.56, None, None), (129.09, None, None), (124.41, None, None), (122.66, None, None), (110.29, None, None), (110.2, None, None), (108.38, None, None), (61.43, None, None), (37.28, None, None)] | 13 | 13 | 13 |
10.1039_c5gc01056j | NC1(Cc2cccs2)C(=O)Nc2ccccc21 | 19 | 19 | [0.15105939 0.19326173 0.28941541 0.27539064] | [0.15478754 0.29550783 0.68487621 0.30839847] | 1H NMR | 400 MHz | CDCl3 | 7.55 (t, J = 21.3 Hz, 1H), 7.30 (d, J = 7.2 Hz, 1H), 7.23 (d, J = 7.6 Hz, 1H), 7.08 (t, J = 7.5 Hz, 1H), 7.03 (d, J = 4.9 Hz, 1H), 6.78 (t, J = 6.1 Hz, 2H), 6.63 (s, 1H), 3.45-3.25 (m, 2H), 1.86 (s, 2H) | null | [('t', ['21.3Hz'], '1H', 7.55, 7.55), ('d', ['7.2Hz'], '1H', 7.3, 7.3), ('d', ['7.6Hz'], '1H', 7.23, 7.23), ('t', ['7.5Hz'], '1H', 7.08, 7.08), ('d', ['4.9Hz'], '1H', 7.03, 7.03), ('t', ['6.1Hz'], '2H', 6.78, 6.78), ('s', [], '1H', 6.63, 6.63), ('m', [], '2H', 3.45, 3.25), ('s', [], '2H', 1.86, 1.86)] | 12 | 10 | 12 |
10.1039_c5gc01056j | NC1(Cc2cccs2)C(=O)Nc2ccccc21 | 19 | 19 | [0.15105939 0.19326173 0.28941541 0.27539064] | [0.15478754 0.29550783 0.68487621 0.30839847] | 13C NMR | 101 MHz | CDCl3 | 181.85, 140.71, 136.38, 131.07, 129.35, 127.47, 126.34, 124.76, 124.61, 122.81, 110.09, 62.38, 39.20 | null | [(181.85, None, None), (140.71, None, None), (136.38, None, None), (131.07, None, None), (129.35, None, None), (127.47, None, None), (126.34, None, None), (124.76, None, None), (124.61, None, None), (122.81, None, None), (110.09, None, None), (62.38, None, None), (39.2, None, None)] | 13 | 13 | 13 |
10.1039_c5gc01056j | CC1(N)C(=O)Nc2ccccc21 | 19 | 19 | [0.15133554 0.46875004 0.26207561 0.52656254] | [0.14967859 0.55039065 0.61638856 0.56289064] | 1H NMR | 400 MHz | CDCl3 | 8.32 (s, 1H), 7.40 (d, J = 7.3 Hz, 1H), 7.24 (d, J = 7.7 Hz, 1H), 7.08 (t, J = 7.5 Hz, 1H), 6.92 (d, J = 7.7 Hz, 1H), 1.84 (s, 2H), 1.49 (s, 3H) | null | [('s', [], '1H', 8.32, 8.32), ('d', ['7.3Hz'], '1H', 7.4, 7.4), ('d', ['7.7Hz'], '1H', 7.24, 7.24), ('t', ['7.5Hz'], '1H', 7.08, 7.08), ('d', ['7.7Hz'], '1H', 6.92, 6.92), ('s', [], '2H', 1.84, 1.84), ('s', [], '3H', 1.49, 1.49)] | 10 | 7 | 10 |
10.1039_c5gc01056j | CC1(N)C(=O)Nc2ccccc21 | 19 | 19 | [0.15133554 0.46875004 0.26207561 0.52656254] | [0.14967859 0.55039065 0.61638856 0.56289064] | 13C NMR | 101 MHz | DMSO-d6 | 182.64, 141.55, 135.40, 128.58, 123.80, 121.93, 109.89, 58.06, 26.26 | null | [(182.64, None, None), (141.55, None, None), (135.4, None, None), (128.58, None, None), (123.8, None, None), (121.93, None, None), (109.89, None, None), (58.06, None, None), (26.26, None, None)] | 9 | 9 | 9 |
10.1039_c5gc01056j | NC1(Cc2ccccc2)C(=O)Nc2ccc(F)cc21 | 19 | 19 | [0.15244018 0.69609378 0.32310692 0.78046879] | [0.14912627 0.82343754 0.84725811 0.88281257] | 1H NMR | 400 MHz | DMSO-d6 | 10.05 (s, 1H), 7.13 (dd, J = 8.4, 2.6 Hz, 1H), 7.11-7.03 (m, 3H), 6.89 (ddd, J = 8.0, 7.5, 2.5 Hz, 3H), 6.57 (dd, J = 8.4, 4.4 Hz, 1H), 3.02 (dd, J = 41.8, 12.7 Hz, 2H), 2.34 (s, 2H) | null | [('s', [], '1H', 10.05, 10.05), ('dd', ['8.4Hz', '2.6Hz'], '1H', 7.13, 7.13), ('m', [], '3H', 7.11, 7.03), ('ddd', ['8.0Hz', '7.5Hz', '2.5Hz'], '3H', 6.89, 6.89), ('dd', ['8.4Hz', '4.4Hz'], '1H', 6.57, 6.57), ('dd', ['41.8Hz', '12.7Hz'], '2H', 3.02, 3.02), ('s', [], '2H', 2.34, 2.34)] | 13 | 9 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccccc2)C(=O)Nc2ccc(F)cc21 | 19 | 19 | [0.15244018 0.69609378 0.32310692 0.78046879] | [0.14912627 0.82343754 0.84725811 0.88281257] | 19F NMR | 376 MHz | DMSO-d6 | -122.22 | null | [(-122.22, None, None)] | 1 | 1 | 1 |
10.1039_c5gc01056j | NC1(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc21 | 20 | 20 | [0.15133554 0.19140627 0.32945857 0.27539064] | [0.14912627 0.31835938 0.84946742 0.3777344 ] | 1H NMR | 400 MHz | DMSO-d6 | 10.13 (s, 1H), 7.29 (d, J = 2.0 Hz, 1H), 7.12 (dd, J = 8.2, 2.1 Hz, 1H), 7.11-7.04 (m, 3H), 6.86 (dd, J = 6.2, 2.8 Hz, 2H), 6.59 (d, J = 8.2 Hz, 1H), 3.01 (dd, J = 48.5, 12.7 Hz, 2H), 2.31 (s, 2H) | null | [('s', [], '1H', 10.13, 10.13), ('d', ['2.0Hz'], '1H', 7.29, 7.29), ('dd', ['8.2Hz', '2.1Hz'], '1H', 7.12, 7.12), ('m', [], '3H', 7.11, 7.04), ('dd', ['6.2Hz', '2.8Hz'], '2H', 6.86, 6.86), ('d', ['8.2Hz'], '1H', 6.59, 6.59), ('dd', ['48.5Hz', '12.7Hz'], '2H', 3.01, 3.01), ('s', [], '2H', 2.31, 2.31)] | 13 | 9 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc21 | 20 | 20 | [0.15133554 0.19140627 0.32945857 0.27539064] | [0.14912627 0.31835938 0.84946742 0.3777344 ] | 13C NMR | 101 MHz | DMSO-d6 | 181.00, 140.99, 135.96, 135.05, 130.30, 128.43, 127.98, 126.83, 125.64, 125.00, 110.92, 63.36, 45.17 | null | [(181.0, None, None), (140.99, None, None), (135.96, None, None), (135.05, None, None), (130.3, None, None), (128.43, None, None), (127.98, None, None), (126.83, None, None), (125.64, None, None), (125.0, None, None), (110.92, None, None), (63.36, None, None), (45.17, None, None)] | 15 | 13 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccccc2)C(=O)Nc2ccc(Br)cc21 | 20 | 20 | [0.15216403 0.46484379 0.33001091 0.54843752] | [0.14967859 0.56835941 0.67769604 0.58164065] | 1H NMR | 400 MHz | DMSO-d6 | 10.14 (s, 1H), 7.40 (s, 1H), 7.25 (dd, J = 8.2, 1.9 Hz, 1H), 7.17-6.98 (m, 3H), 6.95-6.78 (m, 2H), 6.55 (d, J = 8.2 Hz, 1H), 3.00 (dd, J = 50.3, 12.7 Hz, 2H), 2.31 (s, 2H) | null | [('s', [], '1H', 10.14, 10.14), ('s', [], '1H', 7.4, 7.4), ('dd', ['8.2Hz', '1.9Hz'], '1H', 7.25, 7.25), ('m', [], '3H', 7.17, 6.98), ('m', [], '2H', 6.95, 6.78), ('d', ['8.2Hz'], '1H', 6.55, 6.55), ('dd', ['50.3Hz', '12.7Hz'], '2H', 3.0, 3.0), ('s', [], '2H', 2.31, 2.31)] | 13 | 9 | 13 |
10.1039_c5gc01056j | NC1(Cc2ccccc2)C(=O)Nc2ccc(Br)cc21 | 20 | 20 | [0.15216403 0.46484379 0.33001091 0.54843752] | [0.14967859 0.56835941 0.67769604 0.58164065] | 13C NMR | 101 MHz | DMSO-d6 | 180.87, 141.40, 135.96, 135.46, 131.28, 130.32, 127.97, 127.75, 126.84, 113.35, 111.48, 63.33, 45.18 | null | [(180.87, None, None), (141.4, None, None), (135.96, None, None), (135.46, None, None), (131.28, None, None), (130.32, None, None), (127.97, None, None), (127.75, None, None), (126.84, None, None), (113.35, None, None), (111.48, None, None), (63.33, None, None), (45.18, None, None)] | 15 | 13 | 13 |
10.1039_c5gc01056j | NC(=O)c1ccccc1 | 21 | 21 | [0.15105939 0.25234376 0.26207561 0.30781251] | [0.14912627 0.33222657 0.45124506 0.3451172 ] | 1H NMR | 400 MHz | DMSO-d6 | 8.04 (s, 1H), 7.92 (d, J = 7.9 Hz, 2H), 7.58-7.50 (m, 1H), 7.46 (dd, J = 11.4, 4.1 Hz, 3H) | null | [('s', [], '1H', 8.04, 8.04), ('d', ['7.9Hz'], '2H', 7.92, 7.92), ('m', [], '1H', 7.58, 7.5), ('dd', ['11.4Hz', '4.1Hz'], '3H', 7.46, 7.46)] | 7 | 4 | 7 |
10.1039_c5gc01056j | NC(=O)c1ccccc1 | 21 | 21 | [0.15105939 0.25234376 0.26207561 0.30781251] | [0.14912627 0.33222657 0.45124506 0.3451172 ] | 13C NMR | 101 MHz | DMSO-d6 | 168.46, 134.71, 131.69, 128.67, 127.94 | null | [(168.46, None, None), (134.71, None, None), (131.69, None, None), (128.67, None, None), (127.94, None, None)] | 7 | 5 | 5 |
10.1039_c5gc01056j | Cc1ccc(C(N)=O)cc1 | 21 | 21 | [0.15078323 0.46015626 0.28113062 0.51640628] | [0.14967859 0.54062502 0.51862802 0.55312501] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 8.1 Hz, 2H), 7.26 (d, J = 8.1 Hz, 2H), 6.02 (d, J = 105.1 Hz, 2H), 2.41 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.72, 7.72), ('d', ['8.1Hz'], '2H', 7.26, 7.26), ('d', ['105.1Hz'], '2H', 6.02, 6.02), ('s', [], '3H', 2.41, 2.41)] | 9 | 4 | 9 |
10.1039_c5gc01056j | Cc1ccc(C(N)=O)cc1 | 21 | 21 | [0.15078323 0.46015626 0.28113062 0.51640628] | [0.14967859 0.54062502 0.51862802 0.55312501] | 13C NMR | 101 MHz | CDCl3 | 169.62, 142.61, 130.38, 129.30, 127.42, 21.51 | null | [(169.62, None, None), (142.61, None, None), (130.38, None, None), (129.3, None, None), (127.42, None, None), (21.51, None, None)] | 8 | 6 | 6 |
10.1039_c5gc01056j | Cc1ccccc1C(N)=O | 21 | 21 | [0.15133554 0.66875003 0.26235178 0.72500001] | [0.1474693 0.77187501 0.84781045 0.80781254] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 7.6 Hz, 1H), 7.35 (t, J = 7.5 Hz, 1H), 7.26-7.19 (m, 2H), 5.97 (s, 2H), 2.51 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 7.47, 7.47), ('t', ['7.5Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 7.26, 7.19), ('s', [], '2H', 5.97, 5.97), ('s', [], '3H', 2.51, 2.51)] | 9 | 6 | 9 |
10.1039_c5gc01056j | Cc1ccccc1C(N)=O | 21 | 21 | [0.15133554 0.66875003 0.26235178 0.72500001] | [0.1474693 0.77187501 0.84781045 0.80781254] | 13C NMR | 101 MHz | CDCl3 | 172.41, 136.31, 135.22, 131.21, 130.29, 126.98, 125.75, 19.99 | null | [(172.41, None, None), (136.31, None, None), (135.22, None, None), (131.21, None, None), (130.29, None, None), (126.98, None, None), (125.75, None, None), (19.99, None, None)] | 8 | 8 | 8 |
10.1039_c5gc01056j | CCc1ccc(C(N)=O)cc1 | 22 | 22 | [0.1516117 0.0944336 0.30294725 0.15048829] | [0.14912627 0.17509767 0.506477 0.18779298] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.0 Hz, 2H), 7.28 (d, J = 7.9 Hz, 2H), 5.94 (d, J = 149.4 Hz, 2H), 2.71 (q, J = 7.6 Hz, 2H), 1.26 (t, J = 7.6 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.74, 7.74), ('d', ['7.9Hz'], '2H', 7.28, 7.28), ('d', ['149.4Hz'], '2H', 5.94, 5.94), ('q', ['7.6Hz'], '2H', 2.71, 2.71), ('t', ['7.6Hz'], '3H', 1.26, 1.26)] | 11 | 5 | 11 |
10.1039_c5gc01056j | CCc1ccc(C(N)=O)cc1 | 22 | 22 | [0.1516117 0.0944336 0.30294725 0.15048829] | [0.14912627 0.17509767 0.506477 0.18779298] | 13C NMR | 101 MHz | CDCl3 | 169.70, 148.77, 130.70, 129.81, 128.12, 127.51, 126.12, 28.81, 15.29 | null | [(169.7, None, None), (148.77, None, None), (130.7, None, None), (129.81, None, None), (128.12, None, None), (127.51, None, None), (126.12, None, None), (28.81, None, None), (15.29, None, None)] | 9 | 7 | 9 |
10.1039_c5gc01056j | CCOc1ccc(C(N)=O)cc1 | 22 | 22 | [0.15133554 0.32421875 0.32531618 0.38515626] | [0.1495405 0.40703128 0.51973265 0.41953127] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 8.8 Hz, 2H), 6.94 (d, J = 8.8 Hz, 2H), 6.28 (s, 2H), 4.10 (q, J = 7.0 Hz, 2H), 1.45 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 7.8, 7.8), ('d', ['8.8Hz'], '2H', 6.94, 6.94), ('s', [], '2H', 6.28, 6.28), ('q', ['7.0Hz'], '2H', 4.1, 4.1), ('t', ['7.0Hz'], '3H', 1.45, 1.45)] | 11 | 5 | 11 |
10.1039_c5gc01056j | CCOc1ccc(C(N)=O)cc1 | 22 | 22 | [0.15133554 0.32421875 0.32531618 0.38515626] | [0.1495405 0.40703128 0.51973265 0.41953127] | 13C NMR | 101 MHz | DMSO-d6 | 167.92, 161.33, 129.82, 126.80, 114.21, 63.70, 15.01 | null | [(167.92, None, None), (161.33, None, None), (129.82, None, None), (126.8, None, None), (114.21, None, None), (63.7, None, None), (15.01, None, None)] | 9 | 7 | 7 |
10.1039_c5gc01056j | C(c1ccc(C(N)=O)cc1)#N | 22 | 22 | [0.15105939 0.53281252 0.29880486 0.59375004] | [0.14871203 0.61484381 0.51089557 0.62734376] | 1H NMR | 400 MHz | DMSO-d6 | 8.24 (s, 1H), 8.00 (dd, J = 31.4, 8.3 Hz, 4H), 7.70 (s, 1H) | null | [('s', [], '1H', 8.24, 8.24), ('dd', ['31.4Hz', '8.3Hz'], '4H', 8.0, 8.0), ('s', [], '1H', 7.7, 7.7)] | 6 | 3 | 6 |
10.1039_c5gc01056j | C(c1ccc(C(N)=O)cc1)#N | 22 | 22 | [0.15105939 0.53281252 0.29880486 0.59375004] | [0.14871203 0.61484381 0.51089557 0.62734376] | 13C NMR | 101 MHz | DMSO-d6 | 166.91, 138.75, 132.84, 128.72, 118.84, 114.11 | null | [(166.91, None, None), (138.75, None, None), (132.84, None, None), (128.72, None, None), (118.84, None, None), (114.11, None, None)] | 8 | 6 | 6 |
10.1039_c5gc01056j | [N+](c1ccc(C(N)=O)cc1)(=O)[O-] | 22 | 22 | [0.15188787 0.71718751 0.30929893 0.77968751] | [0.15050707 0.80000004 0.50399158 0.81250007] | 1H NMR | 400 MHz | DMSO-d6 | 8.31 (d, J = 8.4 Hz, 3H), 8.12 (d, J = 8.5 Hz, 2H), 7.75 (s, 1H) | null | [('d', ['8.4Hz'], '3H', 8.31, 8.31), ('d', ['8.5Hz'], '2H', 8.12, 8.12), ('s', [], '1H', 7.75, 7.75)] | 6 | 3 | 6 |
10.1039_c5gc01056j | [N+](c1ccc(C(N)=O)cc1)(=O)[O-] | 22 | 22 | [0.15188787 0.71718751 0.30929893 0.77968751] | [0.15050707 0.80000004 0.50399158 0.81250007] | 13C NMR | 101 MHz | DMSO-d6 | 166.68, 149.51, 140.44, 129.37, 123.90 | null | [(166.68, None, None), (149.51, None, None), (140.44, None, None), (129.37, None, None), (123.9, None, None)] | 7 | 5 | 5 |
10.1039_c5gc01056j | NC(=O)c1ccc(-c2ccccc2)cc1 | 23 | 23 | [0.15133554 0.34609376 0.32531618 0.42851565] | [0.14967859 0.4480469 0.59760972 0.46132814] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 8.3 Hz, 2H), 7.69 (d, J = 8.3 Hz, 2H), 7.62 (d, J = 7.5 Hz, 2H), 7.48 (t, J = 7.5 Hz, 2H), 7.40 (t, J = 7.3 Hz, 1H), 6.19 (d, J = 143.5 Hz, 2H) | null | [('d', ['8.3Hz'], '2H', 7.92, 7.92), ('d', ['8.3Hz'], '2H', 7.69, 7.69), ('d', ['7.5Hz'], '2H', 7.62, 7.62), ('t', ['7.5Hz'], '2H', 7.48, 7.48), ('t', ['7.3Hz'], '1H', 7.4, 7.4), ('d', ['143.5Hz'], '2H', 6.19, 6.19)] | 11 | 6 | 11 |
10.1039_c5gc01056j | NC(=O)c1ccc(-c2ccccc2)cc1 | 23 | 23 | [0.15133554 0.34609376 0.32531618 0.42851565] | [0.14967859 0.4480469 0.59760972 0.46132814] | 13C NMR | 101 MHz | DMSO-d6 | 168.06, 143.23, 139.70, 133.57, 129.48, 128.65, 128.48, 127.34, 126.92 | null | [(168.06, None, None), (143.23, None, None), (139.7, None, None), (133.57, None, None), (129.48, None, None), (128.65, None, None), (128.48, None, None), (127.34, None, None), (126.92, None, None)] | 13 | 9 | 9 |
10.1039_c5gc01056j | NC(=O)c1ccc(F)cc1 | 23 | 23 | [0.15133554 0.59765629 0.2861015 0.65781256] | [0.14912627 0.67929693 0.5092386 0.69257817] | 1H NMR | 400 MHz | CDCl3 | 7.85 (dd, J = 8.6, 5.3 Hz, 2H), 7.14 (t, J = 8.5 Hz, 2H), 6.09 (s, 2H) | null | [('dd', ['8.6Hz', '5.3Hz'], '2H', 7.85, 7.85), ('t', ['8.5Hz'], '2H', 7.14, 7.14), ('s', [], '2H', 6.09, 6.09)] | 6 | 3 | 6 |
10.1039_c5gc01056j | NC(=O)c1ccc(F)cc1 | 23 | 23 | [0.15133554 0.59765629 0.2861015 0.65781256] | [0.14912627 0.67929693 0.5092386 0.69257817] | 13C NMR | 101 MHz | DMSO-d6 | 167.31, 165.62, 163.16, 131.21, 131.18, 130.62, 130.53, 115.65, 115.43 | null | [(167.31, None, None), (165.62, None, None), (163.16, None, None), (131.21, None, None), (131.18, None, None), (130.62, None, None), (130.53, None, None), (115.65, None, None), (115.43, None, None)] | 7 | 5 | 9 |
10.1039_c5gc01056j | NC(=O)c1ccc(F)cc1 | 23 | 23 | [0.15133554 0.59765629 0.2861015 0.65781256] | [0.14912627 0.67929693 0.5092386 0.69257817] | 19F NMR | 376 MHz | DMSO-d6 | -109.56 | null | [(-109.56, None, None)] | 1 | 1 | 1 |
10.1039_c5gc01056j | NC(=O)c1ccc(Cl)cc1 | 24 | 24 | [0.15105939 0.09267579 0.29493861 0.15400391] | [0.1481597 0.17500001 0.51807568 0.18750002] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 8.5 Hz, 2H), 7.44 (d, J = 8.5 Hz, 2H), 6.03 (s, 2H) | null | [('d', ['8.5Hz'], '2H', 7.77, 7.77), ('d', ['8.5Hz'], '2H', 7.44, 7.44), ('s', [], '2H', 6.03, 6.03)] | 6 | 3 | 6 |
10.1039_c5gc01056j | NC(=O)c1ccc(Cl)cc1 | 24 | 24 | [0.15105939 0.09267579 0.29493861 0.15400391] | [0.1481597 0.17500001 0.51807568 0.18750002] | 13C NMR | 101 MHz | DMSO-d6 | 167.30, 136.56, 133.48, 129.87, 128.75 | null | [(167.3, None, None), (136.56, None, None), (133.48, None, None), (129.87, None, None), (128.75, None, None)] | 7 | 5 | 5 |
10.1039_c5gc01056j | NC(=O)c1ccc(Br)cc1 | 24 | 24 | [0.15216403 0.27773439 0.29466246 0.33945315] | [0.14912627 0.36015628 0.51365717 0.37265627] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 8.5 Hz, 2H), 7.60 (d, J = 8.5 Hz, 2H), 5.98 (d, J = 142.0 Hz, 2H) | null | [('d', ['8.5Hz'], '2H', 7.7, 7.7), ('d', ['8.5Hz'], '2H', 7.6, 7.6), ('d', ['142.0Hz'], '2H', 5.98, 5.98)] | 6 | 3 | 6 |
10.1039_c5gc01056j | NC(=O)c1ccc(Br)cc1 | 24 | 24 | [0.15216403 0.27773439 0.29466246 0.33945315] | [0.14912627 0.36015628 0.51365717 0.37265627] | 13C NMR | 101 MHz | DMSO-d6 | 167.39, 133.86, 131.70, 130.07, 125.49 | null | [(167.39, None, None), (133.86, None, None), (131.7, None, None), (130.07, None, None), (125.49, None, None)] | 7 | 5 | 5 |
10.1039_c5gc01056j | NC(=O)c1cccc2ccccc12 | 24 | 24 | [0.14995474 0.48515628 0.28113062 0.54765628] | [0.14967859 0.56875001 0.48990742 0.58125004] | 1H NMR | 400 MHz | DMSO-d6 | 8.34 (d, J = 7.6 Hz, 1H), 8.09-7.94 (m, 3H), 7.70-7.61 (m, 2H), 7.56 (ddd, J = 20.2, 10.9, 6.4 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 8.34, 8.34), ('m', [], '3H', 8.09, 7.94), ('m', [], '2H', 7.7, 7.61), ('ddd', ['20.2Hz', '10.9Hz', '6.4Hz'], '3H', 7.56, 7.56)] | 9 | 8 | 9 |
10.1039_c5gc01056j | NC(=O)c1cccc2ccccc12 | 24 | 24 | [0.14995474 0.48515628 0.28113062 0.54765628] | [0.14967859 0.56875001 0.48990742 0.58125004] | 13C NMR | 101 MHz | DMSO-d6 | 171.12, 135.13, 133.68, 130.26, 130.21, 128.65, 127.08, 126.60, 126.08, 125.63, 125.41 | null | [(171.12, None, None), (135.13, None, None), (133.68, None, None), (130.26, None, None), (130.21, None, None), (128.65, None, None), (127.08, None, None), (126.6, None, None), (126.08, None, None), (125.63, None, None), (125.41, None, None)] | 11 | 11 | 11 |
10.1039_c5gc01056j | NC(=O)c1ccco1 | 24 | 24 | [0.15078323 0.71796879 0.2573809 0.76093754] | [0.14912627 0.78203128 0.53740686 0.79453131] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 0.8 Hz, 1H), 7.18 (d, J = 3.5 Hz, 1H), 6.53 (dd, J = 3.4, 1.7 Hz, 1H), 6.05 (d, J = 207.7 Hz, 2H) | null | [('d', ['0.8Hz'], '1H', 7.48, 7.48), ('d', ['3.5Hz'], '1H', 7.18, 7.18), ('dd', ['3.4Hz', '1.7Hz'], '1H', 6.53, 6.53), ('d', ['207.7Hz'], '2H', 6.05, 6.05)] | 5 | 4 | 5 |
10.1039_c5gc01056j | NC(=O)c1ccco1 | 24 | 24 | [0.15078323 0.71796879 0.2573809 0.76093754] | [0.14912627 0.78203128 0.53740686 0.79453131] | 13C NMR | 101 MHz | DMSO-d6 | 159.89, 148.50, 145.46, 114.08, 112.24 | null | [(159.89, None, None), (148.5, None, None), (145.46, None, None), (114.08, None, None), (112.24, None, None)] | 5 | 5 | 5 |
10.1039_c5gc01056j | NC(=O)c1cccs1 | 25 | 25 | [0.15078323 0.09296876 0.2573809 0.13515626] | [0.14871203 0.15673828 0.57165071 0.16904297] | 1H NMR | 400 MHz | CDCl3 | 7.58 (d, J = 3.7 Hz, 1H), 7.55 (d, J = 4.9 Hz, 1H), 7.11 (dd, J = 4.8, 3.9 Hz, 1H), 5.95 (s, 2H) | null | [('d', ['3.7Hz'], '1H', 7.58, 7.58), ('d', ['4.9Hz'], '1H', 7.55, 7.55), ('dd', ['4.8Hz', '3.9Hz'], '1H', 7.11, 7.11), ('s', [], '2H', 5.95, 5.95)] | 5 | 4 | 5 |
10.1039_c5gc01056j | NC(=O)c1cccs1 | 25 | 25 | [0.15078323 0.09296876 0.2573809 0.13515626] | [0.14871203 0.15673828 0.57165071 0.16904297] | 13C NMR | 101 MHz | DMSO-d6 | 163.35, 140.78, 131.44, 129.13, 128.35 | null | [(163.35, None, None), (140.78, None, None), (131.44, None, None), (129.13, None, None), (128.35, None, None)] | 5 | 5 | 5 |
10.1039_c5gc01056j | NC(=O)CCc1ccccc1 | 25 | 25 | [0.1502309 0.28496095 0.30267108 0.34121095] | [0.14857395 0.36503909 0.5379592 0.37792972] | 1H NMR | 400 MHz | CDCl3 | 7.30 (t, J = 7.4 Hz, 2H), 7.22 (d, J = 6.9 Hz, 3H), 5.58 (d, J = 54.8 Hz, 2H), 2.98 (t, J = 7.7 Hz, 2H), 2.55 (t, J = 7.8 Hz, 2H) | null | [('t', ['7.4Hz'], '2H', 7.3, 7.3), ('d', ['6.9Hz'], '3H', 7.22, 7.22), ('d', ['54.8Hz'], '2H', 5.58, 5.58), ('t', ['7.7Hz'], '2H', 2.98, 2.98), ('t', ['7.8Hz'], '2H', 2.55, 2.55)] | 11 | 6 | 11 |
10.1039_c5gc01056j | NC(=O)CCc1ccccc1 | 25 | 25 | [0.1502309 0.28496095 0.30267108 0.34121095] | [0.14857395 0.36503909 0.5379592 0.37792972] | 13C NMR | 101 MHz | CDCl3 | 174.00, 139.65, 127.54, 127.28, 125.27, 36.48, 30.36 | null | [(174.0, None, None), (139.65, None, None), (127.54, None, None), (127.28, None, None), (125.27, None, None), (36.48, None, None), (30.36, None, None)] | 9 | 7 | 7 |
10.1021_jacs.2c11552 | C=CCCc1ccc(C(F)(F)F)cc1 | 6 | 6 | [0.68446694 0.33320313 0.8098346 0.36718754] | [0.1167739 0.40273439 0.8841453 0.47070316] | 1H NMR | 500 MHz | CDCl3 | 7.53 (d, J = 7.9 Hz, 2H), 7.29 (d, J = 7.9 Hz, 2H), 5.83 (m, 1H), 5.10-4.95 (m, 2H), 2.77 (t, J = 7.7 Hz, 2H), 2.39 (m, 2H) | null | [('d', ['7.9Hz'], '2H', 7.53, 7.53), ('d', ['7.9Hz'], '2H', 7.29, 7.29), ('m', [], '1H', 5.83, 5.83), ('m', [], '2H', 5.1, 4.95), ('t', ['7.7Hz'], '2H', 2.77, 2.77), ('m', [], '2H', 2.39, 2.39)] | 11 | 6 | 11 |
10.1021_jacs.2c11552 | C=CCCc1ccc(C(F)(F)F)cc1 | 6 | 6 | [0.68446694 0.33320313 0.8098346 0.36718754] | [0.1167739 0.40273439 0.8841453 0.47070316] | 13C NMR | 101 MHz | CDCl3 | 146.2, 137.5, 128.9, 128.5 (d, J = 31.7 Hz), 125.3 (q, J = 3.9 Hz), 124.7 (d, J = 271.6 Hz), 115.5, 35.3 (2C) | null | [(146.2, None, None), (137.5, None, None), (128.9, None, None), (128.5, 'd', 31.7), (125.3, 'q', 3.9), (124.7, 'd', 271.6), (115.5, None, None), (35.3, None, None)] | 11 | 9 | 8 |
10.1021_jacs.2c11552 | C=CCCc1ccc(C(F)(F)F)cc1 | 6 | 6 | [0.68446694 0.33320313 0.8098346 0.36718754] | [0.1167739 0.40273439 0.8841453 0.47070316] | 19F NMR | 377 MHz | CDCl3 | -62.74 | null | [(-62.74, None, None)] | 3 | 1 | 1 |
10.1021_jacs.2c11552 | O=C1CCC(N2C(=O)c3cccc(C(=O)O)c3C2=O)C(=O)N1 | 7 | 7 | [0.11955423 0.15390626 0.29471508 0.23164063] | [0.11626839 0.23593752 0.80781256 0.25078126] | 13C NMR | 126 MHz | DMSO-d6 | 173.2, 170.2, 167.1, 166.8, 165.7, 135.5, 133.9, 132.4, 131.9, 128.0, 125.4, 49.6, 31.4, 22.3 | null | [(173.2, None, None), (170.2, None, None), (167.1, None, None), (166.8, None, None), (165.7, None, None), (135.5, None, None), (133.9, None, None), (132.4, None, None), (131.9, None, None), (128.0, None, None), (125.4, None, None), (49.6, None, None), (31.4, None, None), (22.3, None, None)] | 14 | 14 | 14 |
10.1021_jacs.2c11552 | O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 | 7 | 7 | [0.11955423 0.35859376 0.33389247 0.4292969 ] | [0.11576287 0.43437503 0.8098346 0.44921879] | 1H NMR | 500 MHz | DMSO-d6 | 13.77 (s, 1H), 11.15 (s, 1H), 8.41 (d, J = 7.8 Hz, 1H), 8.28 (s, 1H), 8.06 (d, J = 7.8 Hz, 1H), 5.20 (dd, J = 12.8, 5.4 Hz, 1H), 2.91 (ddd, J = 18.6, 14.2, 5.5 Hz, 1H), 2.66-2.51 (m, 2H), 2.09 (dq, J = 12.6, 5.0 Hz, 1H) | null | [('s', [], '1H', 13.77, 13.77), ('s', [], '1H', 11.15, 11.15), ('d', ['7.8Hz'], '1H', 8.41, 8.41), ('s', [], '1H', 8.28, 8.28), ('d', ['7.8Hz'], '1H', 8.06, 8.06), ('dd', ['12.8Hz', '5.4Hz'], '1H', 5.2, 5.2), ('ddd', ['18.6Hz', '14.2Hz', '5.5Hz'], '1H', 2.91, 2.91), ('m', [], '2H', 2.66, 2.51), ('dq', ['12.6Hz', '5.0Hz... | 10 | 8 | 10 |
10.1021_jacs.2c11552 | O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 | 7 | 7 | [0.11955423 0.35859376 0.33389247 0.4292969 ] | [0.11576287 0.43437503 0.8098346 0.44921879] | 13C NMR | 126 MHz | DMSO-d6 | 173.2, 170.2, 166.9, 166.8, 166.2, 137.2, 136.2, 134.9, 132.1, 124.3, 123.9, 49.7, 31.4, 22.4 | null | [(173.2, None, None), (170.2, None, None), (166.9, None, None), (166.8, None, None), (166.2, None, None), (137.2, None, None), (136.2, None, None), (134.9, None, None), (132.1, None, None), (124.3, None, None), (123.9, None, None), (49.7, None, None), (31.4, None, None), (22.4, None, None)] | 14 | 14 | 14 |
10.1021_jacs.2c11552 | O=C(Oc1ccccn1)c1cccc2ccccc12 | 7 | 7 | [0.11980699 0.59921877 0.283341 0.6632813 ] | [0.11829045 0.66640627 0.49186582 0.68203127] | 1H NMR | 500 MHz | CDCl3 | 9.05 (dd, J = 8.6, 1.1 Hz, 1H), 8.53 (dd, J = 7.3, 1.3 Hz, 1H), 8.49 (dd, J = 5.2, 2.0 Hz, 1H), 8.09 (dt, J = 8.2, 1.1 Hz, 1H), 7.90 (dd, J = 8.2, 1.4 Hz, 1H), 7.85 (dd, J = 7.9, 2.0 Hz, 1H), 7.62 (m, 1H), 7.58-7.51 (m, 2H), 7.30-7.21 (m, 2H) | null | [('dd', ['8.6Hz', '1.1Hz'], '1H', 9.05, 9.05), ('dd', ['7.3Hz', '1.3Hz'], '1H', 8.53, 8.53), ('dd', ['5.2Hz', '2.0Hz'], '1H', 8.49, 8.49), ('dt', ['8.2Hz', '1.1Hz'], '1H', 8.09, 8.09), ('dd', ['8.2Hz', '1.4Hz'], '1H', 7.9, 7.9), ('dd', ['7.9Hz', '2.0Hz'], '1H', 7.85, 7.85), ('m', [], '1H', 7.62, 7.62), ('m', [], '2H', ... | 11 | 11 | 11 |
10.1021_jacs.2c11552 | O=C(Oc1ccccn1)c1cccc2ccccc12 | 7 | 7 | [0.11980699 0.59921877 0.283341 0.6632813 ] | [0.11829045 0.66640627 0.49186582 0.68203127] | 13C NMR | 126 MHz | CDCl3 | 165.4, 158.5, 148.9, 139.7, 134.8, 134.1, 131.87, 131.89, 128.8, 128.4, 126.6, 125.9, 125.4, 124.7, 122.3, 117.0 | null | [(165.4, None, None), (158.5, None, None), (148.9, None, None), (139.7, None, None), (134.8, None, None), (134.1, None, None), (131.87, None, None), (131.89, None, None), (128.8, None, None), (128.4, None, None), (126.6, None, None), (125.9, None, None), (125.4, None, None), (124.7, None, None), (122.3, None, None), (1... | 16 | 16 | 16 |
10.1021_jacs.2c11552 | C(#N)c1ccc(C(=O)Oc2ccccn2)cc1 | 8 | 8 | [0.11980699 0.09375001 0.30153953 0.16328126] | [0.11690029 0.16650391 0.52725185 0.18154298] | 1H NMR | 400 MHz | CDCl3 | 8.47 (ddd, J = 4.9, 2.0, 0.8 Hz, 1H), 8.36-8.29 (m, 2H), 7.87 (ddd, J = 8.1, 7.4, 2.0 Hz, 1H), 7.85-7.77 (m, 2H), 7.31 (ddd, J = 7.4, 4.9, 1.0 Hz, 1H), 7.21 (dt, J = 8.2, 0.9 Hz, 1H) | null | [('ddd', ['4.9Hz', '2.0Hz', '0.8Hz'], '1H', 8.47, 8.47), ('m', [], '2H', 8.36, 8.29), ('ddd', ['8.1Hz', '7.4Hz', '2.0Hz'], '1H', 7.87, 7.87), ('m', [], '2H', 7.85, 7.77), ('ddd', ['7.4Hz', '4.9Hz', '1.0Hz'], '1H', 7.31, 7.31), ('dt', ['8.2Hz', '0.9Hz'], '1H', 7.21, 7.21)] | 8 | 6 | 8 |
10.1021_jacs.2c11552 | C(#N)c1ccc(C(=O)Oc2ccccn2)cc1 | 8 | 8 | [0.11980699 0.09375001 0.30153953 0.16328126] | [0.11690029 0.16650391 0.52725185 0.18154298] | 13C NMR | 101 MHz | CDCl3 | 163.3, 157.8, 148.9, 139.9, 133.1, 132.5 (2C), 130.9 (2C), 122.7, 117.9, 117.4, 116.5 | null | [(163.3, None, None), (157.8, None, None), (148.9, None, None), (139.9, None, None), (133.1, None, None), (132.5, None, None), (130.9, None, None), (122.7, None, None), (117.9, None, None), (117.4, None, None), (116.5, None, None)] | 13 | 11 | 11 |
10.1021_jacs.2c11552 | Cc1ccccc1C(=O)Oc1ccccn1 | 8 | 8 | [0.11930148 0.36093752 0.26387869 0.42500001] | [0.11690029 0.4292969 0.51714155 0.44414066] | 1H NMR | 500 MHz | CDCl3 | 8.47 (ddd, J = 4.9, 2.1, 0.8 Hz, 1H), 8.23 (dd, J = 7.8, 1.5 Hz, 1H), 7.84 (ddd, J = 8.0, 7.3, 2.0 Hz, 1H), 7.48 (td, J = 7.5, 1.5 Hz, 1H), 7.32-7.23 (m, 3H), 7.19 (dt, J = 8.2, 0.9 Hz, 1H), 2.69 (s, 3H) | null | [('ddd', ['4.9Hz', '2.1Hz', '0.8Hz'], '1H', 8.47, 8.47), ('dd', ['7.8Hz', '1.5Hz'], '1H', 8.23, 8.23), ('ddd', ['8.0Hz', '7.3Hz', '2.0Hz'], '1H', 7.84, 7.84), ('td', ['7.5Hz', '1.5Hz'], '1H', 7.48, 7.48), ('m', [], '3H', 7.32, 7.23), ('dt', ['8.2Hz', '0.9Hz'], '1H', 7.19, 7.19), ('s', [], '3H', 2.69, 2.69)] | 11 | 9 | 11 |
10.1021_jacs.2c11552 | Cc1ccccc1C(=O)Oc1ccccn1 | 8 | 8 | [0.11930148 0.36093752 0.26387869 0.42500001] | [0.11690029 0.4292969 0.51714155 0.44414066] | 13C NMR | 126 MHz | CDCl3 | 165.3, 158.4, 148.7, 141.8, 139.5, 133.1, 132.0, 131.5, 128.0, 126.0, 122.1, 116.8, 22.0 | null | [(165.3, None, None), (158.4, None, None), (148.7, None, None), (141.8, None, None), (139.5, None, None), (133.1, None, None), (132.0, None, None), (131.5, None, None), (128.0, None, None), (126.0, None, None), (122.1, None, None), (116.8, None, None), (22.0, None, None)] | 13 | 13 | 13 |
10.1021_jacs.2c11552 | CC1(C)OB(c2ccc(C(=O)Oc3ccccn3)cc2)OC1(C)C | 8 | 8 | [0.12056526 0.60820316 0.33237594 0.70664069] | [0.11272979 0.71093758 0.89476113 0.86875006] | 1H NMR | 500 MHz | CDCl3 | 8.46 (dd, J = 5.1, 2.0 Hz, 1H), 8.23-8.19 (m, 2H), 7.96-7.92 (m, 2H), 7.84 (td, J = 7.7, 2.0 Hz, 1H), 7.30-7.25 (m, 1H), 7.23 (dd, J = 8.1, 1.0 Hz, 1H), 1.37 (s, 12H) | null | [('dd', ['5.1Hz', '2.0Hz'], '1H', 8.46, 8.46), ('m', [], '2H', 8.23, 8.19), ('m', [], '2H', 7.96, 7.92), ('td', ['7.7Hz', '2.0Hz'], '1H', 7.84, 7.84), ('m', [], '1H', 7.3, 7.25), ('dd', ['8.1Hz', '1.0Hz'], '1H', 7.23, 7.23), ('s', [], '12H', 1.37, 1.37)] | 20 | 7 | 20 |
10.1021_jacs.2c11552 | CC1(C)OB(c2ccc(C(=O)Oc3ccccn3)cc2)OC1(C)C | 8 | 8 | [0.12056526 0.60820316 0.33237594 0.70664069] | [0.11272979 0.71093758 0.89476113 0.86875006] | 13C NMR | 126 MHz | CDCl3 | 165.0, 158.4, 148.8, 139.7, 135.0, 131.4, 129.5, 122.3, 116.8, 84.4, 25.0 (4C) | null | [(165.0, None, None), (158.4, None, None), (148.8, None, None), (139.7, None, None), (135.0, None, None), (131.4, None, None), (129.5, None, None), (122.3, None, None), (116.8, None, None), (84.4, None, None), (25.0, None, None)] | 18 | 12 | 11 |
10.1021_jacs.2c11552 | O=C(Oc1ccccn1)c1ccc(C(F)(F)F)cc1 | 9 | 9 | [0.12005976 0.39472657 0.29142923 0.46328127] | [0.11626839 0.46601563 0.60712318 0.48203127] | 1H NMR | 400 MHz | CDCl3 | 8.48 (d, J = 4.8 Hz, 1H), 8.35 (m, 2H), 7.88 (t, J = 7.9 Hz, 1H), 7.79 (m, 2H), 7.31 (t, J = 6.3 Hz, 1H), 7.23 (d, J = 8.2 Hz, 1H) | null | [('d', ['4.8Hz'], '1H', 8.48, 8.48), ('m', [], '2H', 8.35, 8.35), ('t', ['7.9Hz'], '1H', 7.88, 7.88), ('m', [], '2H', 7.79, 7.79), ('t', ['6.3Hz'], '1H', 7.31, 7.31), ('d', ['8.2Hz'], '1H', 7.23, 7.23)] | 8 | 6 | 8 |
10.1021_jacs.2c11552 | O=C(Oc1ccccn1)c1ccc(C(F)(F)F)cc1 | 9 | 9 | [0.12005976 0.39472657 0.29142923 0.46328127] | [0.11626839 0.46601563 0.60712318 0.48203127] | 13C NMR | 126 MHz | CDCl3 | 163.8, 158.0, 148.9, 139.9, 135.4 (q, JCF = 32.7 Hz), 132.5, 130.9, 125.8 (q, JCF = 3.8 Hz), 123.7 (q, JCF =272.8 Hz), 122.6, 116.6 19 | null | [(163.8, None, None), (116.6, None, None), (158.0, None, None), (148.9, None, None), (139.9, None, None), (135.4, 'q', 32.7), (132.5, None, None), (130.9, None, None), (125.8, 'q', 3.8), (123.7, 'q', 272.8), (122.6, None, None), (19.0, None, None)] | 13 | 11 | 12 |
10.1021_jacs.2c11552 | O=C(Oc1ccccn1)c1ccccn1 | 9 | 9 | [0.11980699 0.6789063 0.26337318 0.74296878] | [0.11525736 0.76445316 0.87302394 0.88593755] | 1H NMR | 500 MHz | CDCl3 | 8.85 (m, 1H), 8.47 (m, 1H), 8.30 (ddd, J = 7.8, 7.8, 1.1 Hz, 1H), 7.91 (ddd, J = 7.8, 7.8, 1.7 Hz, 1H), 7.85 (m, 1H), 7.56 (m, 1H), 7.29 (m, 1H), 7.26 (dt, J = 8.1, 0.8 Hz, 1H) | null | [('m', [], '1H', 8.85, 8.85), ('m', [], '1H', 8.47, 8.47), ('ddd', ['7.8Hz', '7.8Hz', '1.1Hz'], '1H', 8.3, 8.3), ('ddd', ['7.8Hz', '7.8Hz', '1.7Hz'], '1H', 7.91, 7.91), ('m', [], '1H', 7.85, 7.85), ('m', [], '1H', 7.56, 7.56), ('m', [], '1H', 7.29, 7.29), ('dt', ['8.1Hz', '0.8Hz'], '1H', 7.26, 7.26)] | 8 | 8 | 8 |
10.1021_jacs.2c11552 | O=C(Oc1ccccn1)c1ccccn1 | 9 | 9 | [0.11980699 0.6789063 0.26337318 0.74296878] | [0.11525736 0.76445316 0.87302394 0.88593755] | 13C NMR | 126 MHz | CDCl3 | 163.5, 158.3, 150.4, 148.9, 147.3, 139.8, 137.3, 127.7, 126.2, 122.5, 116.6 | null | [(163.5, None, None), (158.3, None, None), (150.4, None, None), (148.9, None, None), (147.3, None, None), (139.8, None, None), (137.3, None, None), (127.7, None, None), (126.2, None, None), (122.5, None, None), (116.6, None, None)] | 11 | 11 | 11 |
10.1021_jacs.2c11552 | c1(CCC)nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2ccccn2)cc1 | 10 | 10 | [0.12056526 0.09375001 0.26413146 0.21914064] | [0.1167739 0.22226563 0.88515627 0.25585939] | 1H NMR | 500 MHz | CDCl3 | 8.28 (ddd, J = 5.0, 2.0, 0.8 Hz, 1H), 8.10 (dd, J = 7.8, 1.4 Hz, 1H), 7.82-7.77 (m, 1H), 7.61-7.55 (m, 2H), 7.50-7.40 (m, 3H), 7.37-7.33 (m, 3H), 7.30-7.26 (m, 3H), 7.12-7.06 (m, 2H), 7.02 (ddd, J = 7.3, 4.9, 1.0 Hz, 1H), 6.77 (dt, J = 8.1, 0.9 Hz, 1H), 3.69 (s, 2H), 2.91-2.85 (m, 2H), 2.76 (s, 3H), 2.16 (s, 3H), 1.83 ... | null | [('ddd', ['5.0Hz', '2.0Hz', '0.8Hz'], '1H', 8.28, 8.28), ('dd', ['7.8Hz', '1.4Hz'], '1H', 8.1, 8.1), ('m', [], '1H', 7.82, 7.77), ('m', [], '2H', 7.61, 7.55), ('m', [], '3H', 7.5, 7.4), ('m', [], '3H', 7.37, 7.33), ('m', [], '3H', 7.3, 7.26), ('m', [], '2H', 7.12, 7.06), ('ddd', ['7.3Hz', '4.9Hz', '1.0Hz'], '1H', 7.02,... | 33 | 22 | 33 |
10.1021_jacs.2c11552 | c1(CCC)nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2ccccn2)cc1 | 10 | 10 | [0.12056526 0.09375001 0.26413146 0.21914064] | [0.1167739 0.22226563 0.88515627 0.25585939] | 13C NMR | 126 MHz | CDCl3 | 165.9, 158.0, 156.5, 154.8, 148.6, 143.3, 143.1, 143.0, 141.0, 139.5, 136.8, 135.1, 135.1, 132.4, 131.2, 131.0, 129.6, 129.4 (2C), 129.2, 127.7, 126.0 (2C), 124.0, 122.6, 122.4, 122.1, 119.7, 116.1, 109.6, 108.9, 47.1, 31.9, 31.0, 30.0, 22.0, 17.0, 14.2 | null | [(165.9, None, None), (158.0, None, None), (156.5, None, None), (154.8, None, None), (148.6, None, None), (143.3, None, None), (143.1, None, None), (143.0, None, None), (141.0, None, None), (139.5, None, None), (136.8, None, None), (135.1, None, None), (135.1, None, None), (132.4, None, None), (131.2, None, None), (131... | 38 | 36 | 36 |
10.1021_jacs.2c11552 | Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)Oc1ccccn1 | 10 | 10 | [0.11879597 0.46953128 0.34779413 0.53984378] | [0.11626839 0.56132816 0.88363977 0.61289065] | 1H NMR | 500 MHz | CDCl3 | 8.46 (dt, J = 4.8, 2.1 Hz, 1H), 8.23 (t, J = 2.3 Hz, 1H), 8.15-8.10 (m, 1H), 7.85 (td, J = 7.8, 2.0 Hz, 1H), 7.29 (dt, J = 7.1, 3.2 Hz, 1H), 7.21 (d, J = 8.1 Hz, 1H), 7.03 (d, J = 8.9 Hz, 1H), 3.91 (d, J = 6.5 Hz, 2H), 2.83 (d, J = 1.9 Hz, 3H), 2.21 (septet, J = 6.3 Hz, 1H), 1.09 (d, J = 6.7 Hz, 6H) | null | [('dt', ['4.8Hz', '2.1Hz'], '1H', 8.46, 8.46), ('t', ['2.3Hz'], '1H', 8.23, 8.23), ('m', [], '1H', 8.15, 8.1), ('td', ['7.8Hz', '2.0Hz'], '1H', 7.85, 7.85), ('dt', ['7.1Hz', '3.2Hz'], '1H', 7.29, 7.29), ('d', ['8.1Hz'], '1H', 7.21, 7.21), ('d', ['8.9Hz'], '1H', 7.03, 7.03), ('d', ['6.5Hz'], '2H', 3.91, 3.91), ('d', ['1... | 19 | 11 | 19 |
10.1021_jacs.2c11552 | Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)Oc1ccccn1 | 10 | 10 | [0.11879597 0.46953128 0.34779413 0.53984378] | [0.11626839 0.56132816 0.88363977 0.61289065] | 13C NMR | 126 MHz | CDCl3 | 168.7, 163.8, 162.9, 160.1, 157.6, 148.9, 139.8, 132.9, 132.4, 126.0, 122.6, 120.4, 116.6, 115.5, 112.8, 103.3, 75.9, 43.1, 28.3, 19.2, 17.9 | null | [(168.7, None, None), (163.8, None, None), (162.9, None, None), (160.1, None, None), (157.6, None, None), (148.9, None, None), (139.8, None, None), (132.9, None, None), (132.4, None, None), (126.0, None, None), (122.6, None, None), (120.4, None, None), (116.6, None, None), (115.5, None, None), (112.8, None, None), (103... | 21 | 20 | 21 |
10.1021_jacs.2c11552 | Cn1c(C(=O)Oc2ccccn2)cc2ccccc21 | 10 | 10 | [0.11980699 0.73828133 0.29597887 0.81093752] | [0.11765855 0.81406256 0.51815262 0.82968756] | 1H NMR | 500 MHz | CDCl3 | 8.48 (ddd, J = 4.9, 2.0, 0.8 Hz, 1H), 7.88-7.82 (m, 1H), 7.74 (dt, J = 8.1, 1.0 Hz, 1H), 7.62 (d, J = 0.7 Hz, 1H), 7.45-7.38 (m, 2H), 7.30-7.25 (m, 1H), 7.25-7.15 (m, 2H), 4.12 (s, 3H) | null | [('ddd', ['4.9Hz', '2.0Hz', '0.8Hz'], '1H', 8.48, 8.48), ('m', [], '1H', 7.88, 7.82), ('dt', ['8.1Hz', '1.0Hz'], '1H', 7.74, 7.74), ('d', ['0.7Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.45, 7.38), ('m', [], '1H', 7.3, 7.25), ('m', [], '2H', 7.25, 7.15), ('s', [], '3H', 4.12, 4.12)] | 12 | 10 | 12 |
10.1021_jacs.2c11552 | Cn1c(C(=O)Oc2ccccn2)cc2ccccc21 | 10 | 10 | [0.11980699 0.73828133 0.29597887 0.81093752] | [0.11765855 0.81406256 0.51815262 0.82968756] | 13C NMR | 126 MHz | CDCl3 | 160.3, 158.1, 148.9, 140.5, 139.7, 126.4, 126.0, 125.9, 123.2, 122.2, 121.0, 116.8, 112.6, 110.5, 31.8 | null | [(160.3, None, None), (158.1, None, None), (148.9, None, None), (140.5, None, None), (139.7, None, None), (126.4, None, None), (126.0, None, None), (125.9, None, None), (123.2, None, None), (122.2, None, None), (121.0, None, None), (116.8, None, None), (112.6, None, None), (110.5, None, None), (31.8, None, None)] | 15 | 15 | 15 |
10.1021_jacs.2c11552 | O=C1CCC(N2C(=O)c3cccc(C(=O)Oc4ccccn4)c3C2=O)C(=O)N1 | 11 | 11 | [0.11980699 0.19921877 0.300023 0.32265627] | [0.11424633 0.32714844 0.88465084 0.48203127] | 1H NMR | 500 MHz | CDCl3 | 8.48 (dd, J = 4.9, 1.9 Hz, 1H), 8.25 (dd, J = 7.8, 1.0 Hz, 1H), 8.14-8.06 (m, 2H), 7.94-7.85 (m, 2H), 7.42 (dt, J = 8.3, 0.9 Hz, 1H), 7.31 (ddd, J = 7.3, 4.8, 1.0 Hz, 1H), 5.03 (dd, J = 12.6, 5.4 Hz, 1H), 2.96-2.81 (m, 2H), 2.79-2.68 (m, 1H), 2.23-2.14 (m, 1H), 13 | null | [('dd', ['4.9Hz', '1.9Hz'], '1H', 8.48, 8.48), ('dd', ['7.8Hz', '1.0Hz'], '1H', 8.25, 8.25), ('m', [], '2H', 8.14, 8.06), ('m', [], '2H', 7.94, 7.85), ('dt', ['8.3Hz', '0.9Hz'], '1H', 7.42, 7.42), ('ddd', ['7.3Hz', '4.8Hz', '1.0Hz'], '1H', 7.31, 7.31), ('dd', ['12.6Hz', '5.4Hz'], '1H', 5.03, 5.03), ('m', [], '2H', 2.96... | 13 | 11 | 13 |
10.1021_jacs.2c11552 | O=C1CCC(N2C(=O)c3ccc(C(=O)Oc4ccccn4)cc3C2=O)C(=O)N1 | 11 | 11 | [0.11879597 0.50273441 0.37458642 0.57460939] | [0.11576287 0.58437502 0.89071695 0.73437508] | 1H NMR | 500 MHz | DMSO-d6 | 11.17 (s, 1H), 8.62 (dd, J = 7.8, 1.5 Hz, 1H), 8.48 (q, J = 2.6 Hz, 2H), 8.18 (d, J = 7.8 Hz, 1H), 8.07 (td, J = 7.7, 2.0 Hz, 1H), 7.51-7.44 (m, 2H), 5.24 (dd, J = 12.8, 5.4 Hz, 1H), 3.01-2.83 (m, 1H), 2.76-2.53 (m, 2H), 2.12 (ddt, J = 12.7, 5.5, 3.2 Hz, 1H) | null | [('s', [], '1H', 11.17, 11.17), ('dd', ['7.8Hz', '1.5Hz'], '1H', 8.62, 8.62), ('q', ['2.6Hz'], '2H', 8.48, 8.48), ('d', ['7.8Hz'], '1H', 8.18, 8.18), ('td', ['7.7Hz', '2.0Hz'], '1H', 8.07, 8.07), ('m', [], '2H', 7.51, 7.44), ('dd', ['12.8Hz', '5.4Hz'], '1H', 5.24, 5.24), ('m', [], '1H', 3.01, 2.83), ('m', [], '2H', 2.7... | 13 | 11 | 13 |
10.1021_jacs.2c11552 | O=C1CCC(N2C(=O)c3ccc(C(=O)Oc4ccccn4)cc3C2=O)C(=O)N1 | 11 | 11 | [0.11879597 0.50273441 0.37458642 0.57460939] | [0.11576287 0.58437502 0.89071695 0.73437508] | 13C NMR | 126 MHz | DMSO-d6 | 173.2, 170.1, 166.7, 166.6, 163.4, 157.9, 149.0, 141.0, 136.8, 135.9, 134.8, 132.4, 124.7, 124.4, 123.6, 117.2, 49.8, 31.4, 22.4 | null | [(173.2, None, None), (170.1, None, None), (166.7, None, None), (166.6, None, None), (163.4, None, None), (157.9, None, None), (149.0, None, None), (141.0, None, None), (136.8, None, None), (135.9, None, None), (134.8, None, None), (132.4, None, None), (124.7, None, None), (124.4, None, None), (123.6, None, None), (117... | 19 | 19 | 19 |
10.1021_jacs.2c11552 | F[B-](F)(F)F.N(CCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)C(=O)OC(C)(C)C | 12 | 12 | [0.12081802 0.50078128 0.33465075 0.55859379] | [0.11576287 0.56250004 0.8841453 0.61093752] | 1H NMR | 400 MHz | DMSO-d6 | 8.48 (s, 2H), 8.30-8.23 (m, 2H), 7.86 (dd, J = 6.6, 2.9 Hz, 4H), 7.75-7.68 (m, 6H), 7.68-7.57 (m, 3H), 6.54 (t, J = 5.6 Hz, 1H), 4.34 (t, J = 7.7 Hz, 2H), 2.43 (q, J = 6.7 Hz, 2H), 1.33 (s, 11H), 0.80 (p, J = 7.3 Hz, 2H) | null | [('s', [], '2H', 8.48, 8.48), ('m', [], '2H', 8.3, 8.23), ('dd', ['6.6Hz', '2.9Hz'], '4H', 7.86, 7.86), ('m', [], '6H', 7.75, 7.68), ('m', [], '3H', 7.68, 7.57), ('t', ['5.6Hz'], '1H', 6.54, 6.54), ('t', ['7.7Hz'], '2H', 4.34, 4.34), ('q', ['6.7Hz'], '2H', 2.43, 2.43), ('s', [], '11H', 1.33, 1.33), ('p', ['7.3Hz'], '2H... | 35 | 13 | 35 |
10.1021_jacs.2c11552 | F[B-](F)(F)F.N(CCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)C(=O)OC(C)(C)C | 12 | 12 | [0.12081802 0.50078128 0.33465075 0.55859379] | [0.11576287 0.56250004 0.8841453 0.61093752] | 13C NMR | 126 MHz | DMSO-d6 | 156.5, 155.8, 154.6, 133.6, 133.5, 132.9, 131.4, 130.0, 129.7, 129.5, 129.2, 126.6, 77.9, 54.7, 28.7, 26.9, 26.4, 9.0 | null | [(156.5, None, None), (155.8, None, None), (154.6, None, None), (133.6, None, None), (133.5, None, None), (132.9, None, None), (131.4, None, None), (130.0, None, None), (129.7, None, None), (129.5, None, None), (129.2, None, None), (126.6, None, None), (77.9, None, None), (54.7, None, None), (28.7, None, None), (26.9, ... | 32 | 18 | 18 |
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