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_d1cc07191b | C(#N)N[C@H](C1C=C2C(C=CC=C2)=CC=1)CC(SC1C(C)=CC(C)=CC=1C)=O | 12 | 12 | [0.07849841 0.59765629 0.333601 0.66796882] | [0.31620293 0.58789066 0.92789673 0.67304692] | 1H NMR | 300 MHz | CDCl3 | 7.91-7.81 (m, 4H), 7.54-7.45 (m, 3H), 6.95 (s, 2H), 4.90-4.85 (m, 2H), 3.35 (dd, 1H, J = 4.6, 15.9 Hz), 3.24 (dd, 1H, J = 4.6, 15.9 Hz), 2.28 (s, 3H), 2.15 (s, 6H) | null | [('m', [], '4H', 7.91, 7.81), ('m', [], '3H', 7.54, 7.45), ('s', [], '2H', 6.95, 6.95), ('m', [], '2H', 4.9, 4.85), ('dd', ['4.6Hz', '15.9Hz'], '1H', 3.35, 3.35), ('dd', ['4.6Hz', '15.9Hz'], '1H', 3.24, 3.24), ('s', [], '3H', 2.28, 2.28), ('s', [], '6H', 2.15, 2.15)] | 22 | 13 | 22 |
10.1039_d1cc07191b | C(#N)N[C@H](C1C=C2C(C=CC=C2)=CC=1)CC(SC1C(C)=CC(C)=CC=1C)=O | 12 | 12 | [0.07849841 0.59765629 0.333601 0.66796882] | [0.31620293 0.58789066 0.92789673 0.67304692] | 13C NMR | 125 MHz | CDCl3 | 195.8, 142.3, 140.5, 134.9, 133.4, 133.1, 129.3, 129.2, 128.1, 127.7, 126.7, 126.7, 126.3, 123.8, 122.4, 114.2, 57.3, 47.9, 21.3, 21.1 | null | [(195.8, None, None), (142.3, None, None), (140.5, None, None), (134.9, None, None), (133.4, None, None), (133.1, None, None), (129.3, None, None), (129.2, None, None), (128.1, None, None), (127.7, None, None), (126.7, None, None), (126.7, None, None), (126.3, None, None), (123.8, None, None), (122.4, None, None), (114... | 23 | 20 | 20 |
10.1039_d1cc07191b | C(#N)N[C@@H](CC(=O)Sc1c(C)cc(C)cc1C)c1ccco1 | 13 | 13 | [0.07815321 0.1140625 0.28113062 0.18515625] | [0.29604326 0.10429688 0.92789673 0.20898439] | 1H NMR | 300 MHz | CDCl3 | 7.43-7.42 (m, 1H), 6.98 (s, 2H), 6.40-6.36 (m, 2H), 4.79-4.73 (m, 1H), 4.67 (br, 1H), 3.41-3.20 (m, 2H), 2.29 (s, 3H), 2.26 (s, 6H) | null | [('m', [], '1H', 7.43, 7.42), ('s', [], '2H', 6.98, 6.98), ('m', [], '2H', 6.4, 6.36), ('m', [], '1H', 4.79, 4.73), ('br', [], '1H', 4.67, 4.67), ('m', [], '2H', 3.41, 3.2), ('s', [], '3H', 2.29, 2.29), ('s', [], '6H', 2.26, 2.26)] | 18 | 9 | 18 |
10.1039_d1cc07191b | C(#N)N[C@@H](CC(=O)Sc1c(C)cc(C)cc1C)c1ccco1 | 13 | 13 | [0.07815321 0.1140625 0.28113062 0.18515625] | [0.29604326 0.10429688 0.92789673 0.20898439] | 13C NMR | 125 MHz | CDCl3 | 195.2, 150.2, 143.2, 142.4, 140.6, 129.4, 122.4, 113.7, 110.7, 108.6, 50.9, 45.1, 21.5, 21.1 | null | [(195.2, None, None), (150.2, None, None), (143.2, None, None), (142.4, None, None), (140.6, None, None), (129.4, None, None), (122.4, None, None), (113.7, None, None), (110.7, None, None), (108.6, None, None), (50.9, None, None), (45.1, None, None), (21.5, None, None), (21.1, None, None)] | 17 | 14 | 14 |
10.1039_d1cc07191b | C(#N)N[C@@H](CC(=O)Sc1c(C)cc(C)cc1C)c1cccs1 | 13 | 13 | [0.07787705 0.42578129 0.28057831 0.49687503] | [0.29493861 0.41718751 0.92789673 0.51640628] | 1H NMR | 300 MHz | CDCl3 | 7.35-7.32 (m, 1H), 7.22-7.10 (m, 1H), 7.02-6.98 (m, 3H), 5.00-4.94 (m, 1H), 4.79 (br, 1H), 3.37 (dd, J = 5.0, 16.1 Hz, 1H), 3.25 (dd, J = 5.0, 16.1 Hz, 1H), 2.29 (s, 3H), 2.24 (s, 6H) | null | [('m', [], '1H', 7.35, 7.32), ('m', [], '1H', 7.22, 7.1), ('m', [], '3H', 7.02, 6.98), ('m', [], '1H', 5.0, 4.94), ('br', [], '1H', 4.79, 4.79), ('dd', ['5.0Hz', '16.1Hz'], '1H', 3.37, 3.37), ('dd', ['5.0Hz', '16.1Hz'], '1H', 3.25, 3.25), ('s', [], '3H', 2.29, 2.29), ('s', [], '6H', 2.24, 2.24)] | 18 | 9 | 18 |
10.1039_d1cc07191b | C(#N)N[C@@H](CC(=O)Sc1c(C)cc(C)cc1C)c1cccs1 | 13 | 13 | [0.07787705 0.42578129 0.28057831 0.49687503] | [0.29493861 0.41718751 0.92789673 0.51640628] | 13C NMR | 125 MHz | CDCl3 | 195.4, 142.4, 140.6, 140.5, 129.4, 127.1, 126.4, 126.3, 122.3, 113.6, 52.9, 48.1, 21.4, 21.1 | null | [(195.4, None, None), (142.4, None, None), (140.6, None, None), (140.5, None, None), (129.4, None, None), (127.1, None, None), (126.4, None, None), (126.3, None, None), (122.3, None, None), (113.6, None, None), (52.9, None, None), (48.1, None, None), (21.4, None, None), (21.1, None, None)] | 17 | 14 | 14 |
10.1039_d1cc07191b | c1([C@@H](CC(OC)=O)NC#N)ccccc1 | 14 | 14 | [0.59981898 0.53671877 0.73016639 0.58671878] | [0.07456314 0.62812504 0.92513513 0.71406254] | 13C NMR | 125 MHz | CDCl3 | 171.5, 137.9, 129.2, 129.0, 126.8, 114.5, 58.5, 52.3, 39.9 | null | [(171.5, None, None), (137.9, None, None), (129.2, None, None), (129.0, None, None), (126.8, None, None), (114.5, None, None), (58.5, None, None), (52.3, None, None), (39.9, None, None)] | 11 | 9 | 9 |
10.1039_c6cc02865a | N(C)(C)C(CNC(OCC1C=CC=CC=1)=O)=O | 1 | 1 | [0.1529925 0.76328131 0.31813604 0.81015631] | [0.14802163 0.83203132 0.84725811 0.88359378] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.27 (m, 5H), 5.86 (br s, 1H), 5.10 (s, 2H), 3.98 (d, J = 4.1 Hz, 2H), 2.94 (d, J = 7.9 Hz, 6H) | null | [('m', [], '5H', 7.36, 7.27), ('brs', [], '1H', 5.86, 5.86), ('s', [], '2H', 5.1, 5.1), ('d', ['4.1Hz'], '2H', 3.98, 3.98), ('d', ['7.9Hz'], '6H', 2.94, 2.94)] | 16 | 7 | 16 |
10.1039_c6cc02865a | N(C)(C)C(CNC(OCC1C=CC=CC=1)=O)=O | 1 | 1 | [0.1529925 0.76328131 0.31813604 0.81015631] | [0.14802163 0.83203132 0.84725811 0.88359378] | 13C NMR | 101 MHz | CDCl3 | 167.93, 156.29, 136.54, 128.53, 128.10, 128.04, 66.85, 42.69, 35.87, 35.62 | null | [(167.93, None, None), (156.29, None, None), (136.54, None, None), (128.53, None, None), (128.1, None, None), (128.04, None, None), (66.85, None, None), (42.69, None, None), (35.87, None, None), (35.62, None, None)] | 12 | 9 | 10 |
10.1039_c6cc02865a | N(C)(C)C(CN)=O | 2 | 2 | [0.15851569 0.09887696 0.2532385 0.12890626] | [0.14857395 0.14316407 0.84836274 0.19335939] | 1H NMR | 400 MHz | CDCl3 | 3.36-3.20 (m, 2H), 2.84-2.74 (m, 6H), 2.02 (br s, 2H) | null | [('m', [], '2H', 3.36, 3.2), ('m', [], '6H', 2.84, 2.74), ('brs', [], '2H', 2.02, 2.02)] | 10 | 3 | 10 |
10.1039_c6cc02865a | N(C)(C)C(CN)=O | 2 | 2 | [0.15851569 0.09887696 0.2532385 0.12890626] | [0.14857395 0.14316407 0.84836274 0.19335939] | 13C NMR | 101 MHz | CDCl3 | 172.41, 42.86, 35.55, 35.43 | null | [(172.41, None, None), (42.86, None, None), (35.55, None, None), (35.43, None, None)] | 4 | 3 | 4 |
10.1039_c6cc02865a | CC(C)C(C(N(C)C)=O)NC(=O)CCc1ccccc1 | 3 | 3 | [0.15547794 0.39492189 0.27754056 0.44882815] | [0.14802163 0.46250002 0.84946742 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J=15.6 Hz, 1H), 7.49-7.47 (m, 2H), 7.38-7.31 (m, 3H), 6.85 (br s, 1H), 6.52 (d, J = 15.6 Hz, 1H), 4.96 (dd, J = 8.7, 6.9 Hz, 1H), 3.17 (s, 3H), 2.98 (s, 3H), 2.10-2.01 (m,1H), 0.96 (dd, J = 13.3, 6.7 Hz, 6H), 0.90-0.78 (m, 1H) | null | [('d', ['15.6Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.49, 7.47), ('m', [], '3H', 7.38, 7.31), ('brs', [], '1H', 6.85, 6.85), ('d', ['15.6Hz'], '1H', 6.52, 6.52), ('dd', ['8.7Hz', '6.9Hz'], '1H', 4.96, 4.96), ('s', [], '3H', 3.17, 3.17), ('s', [], '3H', 2.98, 2.98), ('m', [], '1H', 2.1, 2.01), ('dd', ['13.3Hz', '6.7Hz... | 24 | 10 | 23 |
10.1039_c6cc02865a | CC(C)C(C(N(C)C)=O)NC(=O)CCc1ccccc1 | 3 | 3 | [0.15547794 0.39492189 0.27754056 0.44882815] | [0.14802163 0.46250002 0.84946742 0.55156253] | 13C NMR | 101 MHz | CDCl3 | 172.20, 165.94, 141.25, 135.01, 129.72, 128.88, 127.91, 120.87, 53.79, 37.65, 35.81, 31.89, 19.65, 17.93 | null | [(172.2, None, None), (165.94, None, None), (141.25, None, None), (135.01, None, None), (129.72, None, None), (128.88, None, None), (127.91, None, None), (120.87, None, None), (53.79, None, None), (37.65, None, None), (35.81, None, None), (31.89, None, None), (19.65, None, None), (17.93, None, None)] | 16 | 12 | 14 |
10.1039_c6cc02865a | O=C(O)CNC(=O)CCc1ccccc1 | 3 | 3 | [0.15271634 0.58046876 0.2601425 0.63203129] | [0.14802163 0.64804693 0.84781045 0.71835943] | 1H NMR | 400 MHz | DMSO-d6 | 12.49 (s, 1H), 8.20 (br s, 1H), 7.30-7.24 (m, 2H), 7.21 (d, J = 7.1 Hz, 2H), 7.17 (t, J = 7.1 Hz, 1H), 3.74 (d, J = 5.8 Hz, 2H), 2.81 (t, J = 7.8 Hz, 2H), 2.43 (t, J = 7.8 Hz, 2H) | null | [('s', [], '1H', 12.49, 12.49), ('brs', [], '1H', 8.2, 8.2), ('m', [], '2H', 7.3, 7.24), ('d', ['7.1Hz'], '2H', 7.21, 7.21), ('t', ['7.1Hz'], '1H', 7.17, 7.17), ('d', ['5.8Hz'], '2H', 3.74, 3.74), ('t', ['7.8Hz'], '2H', 2.81, 2.81), ('t', ['7.8Hz'], '2H', 2.43, 2.43)] | 13 | 8 | 13 |
10.1039_c6cc02865a | O=C(O)CNC(=O)CCc1ccccc1 | 3 | 3 | [0.15271634 0.58046876 0.2601425 0.63203129] | [0.14802163 0.64804693 0.84781045 0.71835943] | 13C NMR | 101 MHz | DMSO-d6 | 171.81, 171.43, 141.32, 128.30, 128.23, 125.89, 40.60, 36.70, 30.96 | null | [(171.81, None, None), (171.43, None, None), (141.32, None, None), (128.3, None, None), (128.23, None, None), (125.89, None, None), (40.6, None, None), (36.7, None, None), (30.96, None, None)] | 11 | 9 | 9 |
10.1039_c6cc02865a | O(C(=O)CNC(=O)CCc1ccccc1)C | 3 | 3 | [0.1529925 0.74687503 0.2689796 0.80000004] | [0.1474693 0.81484376 0.84836274 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 7.24-7.22 (m, 2H), 7.17-7.15 (m, 3H), 5.93 (br s, 1H), 3.98 (d, J = 5.1 Hz, 2H), 3.70 (s, 3H), 2.96-2.91 (m, 2H), 2.54-2.48 (m, 2H) | null | [('m', [], '2H', 7.24, 7.22), ('m', [], '3H', 7.17, 7.15), ('brs', [], '1H', 5.93, 5.93), ('d', ['5.1Hz'], '2H', 3.98, 3.98), ('s', [], '3H', 3.7, 3.7), ('m', [], '2H', 2.96, 2.91), ('m', [], '2H', 2.54, 2.48)] | 15 | 8 | 15 |
10.1039_c6cc02865a | O(C(=O)CNC(=O)CCc1ccccc1)C | 3 | 3 | [0.1529925 0.74687503 0.2689796 0.80000004] | [0.1474693 0.81484376 0.84836274 0.88515626] | 13C NMR | 101 MHz | CDCl3 | 172.39, 170.57, 140.77, 128.67, 128.43, 126.40, 52.51, 41.35, 38.10, 31.55 | null | [(172.39, None, None), (170.57, None, None), (140.77, None, None), (128.67, None, None), (128.43, None, None), (126.4, None, None), (52.51, None, None), (41.35, None, None), (38.1, None, None), (31.55, None, None)] | 12 | 10 | 10 |
10.1039_c6cc02865a | CCC(NCC(N(C)C)=O)=O | 4 | 4 | [0.1516117 0.28710939 0.27726439 0.32968752] | [0.1474693 0.34062503 0.84891508 0.39218752] | 1H NMR | 400 MHz | CDCl3 | 6.63 (br s, 1H), 4.00 (d, J=4.0 Hz, 2H), 2.95 (s, 6H), 2.27-2.21 (m, 2H), 1.13 (t, J = 7.6 Hz, 3H) | null | [('brs', [], '1H', 6.63, 6.63), ('d', ['4.0Hz'], '2H', 4.0, 4.0), ('s', [], '6H', 2.95, 2.95), ('m', [], '2H', 2.27, 2.21), ('t', ['7.6Hz'], '3H', 1.13, 1.13)] | 14 | 5 | 14 |
10.1039_c6cc02865a | CCC(NCC(N(C)C)=O)=O | 4 | 4 | [0.1516117 0.28710939 0.27726439 0.32968752] | [0.1474693 0.34062503 0.84891508 0.39218752] | 13C NMR | 101 MHz | CDCl3 | 173.99, 168.24, 41.41, 36.04, 35.70, 29.63, 9.91 | null | [(173.99, None, None), (168.24, None, None), (41.41, None, None), (36.04, None, None), (35.7, None, None), (29.63, None, None), (9.91, None, None)] | 7 | 6 | 7 |
10.1039_c6cc02865a | CN(C)C(=O)CNC(=O)/C(C)=C/C | 4 | 4 | [0.15050707 0.41953127 0.28085448 0.47421877] | [0.14857395 0.48828129 0.84836274 0.55625002] | 1H NMR | 400 MHz | CDCl3 | 6.84 (br s, 1H), 6.59-6.41 (m, 1H), 4.04 (d, J = 3.5 Hz, 2H), 2.96 (s, 6H), 1.83 (s, 3H), 1.71 (d, J = 6.7 Hz, 3H) | null | [('brs', [], '1H', 6.84, 6.84), ('m', [], '1H', 6.59, 6.41), ('d', ['3.5Hz'], '2H', 4.04, 4.04), ('s', [], '6H', 2.96, 2.96), ('s', [], '3H', 1.83, 1.83), ('d', ['6.7Hz'], '3H', 1.71, 1.71)] | 16 | 6 | 16 |
10.1039_c6cc02865a | CN(C)C(=O)CNC(=O)/C(C)=C/C | 4 | 4 | [0.15050707 0.41953127 0.28085448 0.47421877] | [0.14857395 0.48828129 0.84836274 0.55625002] | 13C NMR | 101 MHz | CDCl3 | 169.08, 168.29, 131.60, 131.05, 41.56, 35.93, 35.57, 13.95, 12.22 | null | [(169.08, None, None), (168.29, None, None), (131.6, None, None), (131.05, None, None), (41.56, None, None), (35.93, None, None), (35.57, None, None), (13.95, None, None), (12.22, None, None)] | 9 | 8 | 9 |
10.1039_c6cc02865a | CC/C=C(\C)/C(=O)NCC(=O)N(C)C | 4 | 4 | [0.15851569 0.58281253 0.2861015 0.64531253] | [0.14802163 0.65625 0.85167668 0.72500001] | 1H NMR | 400 MHz | CDCl3 | 6.81 (br s, 1H), 6.31 (t, J=7.3 Hz, 1H), 3.98 (d, J=4.0 Hz, 2H), 2.90 (d, J=4.6 Hz, 6H), 2.09-2.01 (m, 2H), 1.76 (s, 3H), 0.92 (t, J=7.6 Hz, 3H) | null | [('brs', [], '1H', 6.81, 6.81), ('t', ['7.3Hz'], '1H', 6.31, 6.31), ('d', ['4.0Hz'], '2H', 3.98, 3.98), ('d', ['4.6Hz'], '6H', 2.9, 2.9), ('m', [], '2H', 2.09, 2.01), ('s', [], '3H', 1.76, 1.76), ('t', ['7.6Hz'], '3H', 0.92, 0.92)] | 18 | 7 | 18 |
10.1039_c6cc02865a | CC/C=C(\C)/C(=O)NCC(=O)N(C)C | 4 | 4 | [0.15851569 0.58281253 0.2861015 0.64531253] | [0.14802163 0.65625 0.85167668 0.72500001] | 13C NMR | 101 MHz | CDCl3 | 169.00, 168.15, 138.24, 129.49, 41.39, 35.78, 35.39, 21.49, 13.12, 12.23 | null | [(169.0, None, None), (168.15, None, None), (138.24, None, None), (129.49, None, None), (41.39, None, None), (35.78, None, None), (35.39, None, None), (21.49, None, None), (13.12, None, None), (12.23, None, None)] | 10 | 9 | 10 |
10.1039_c6cc02865a | CCC(C(NCC(N(C)C)=O)=O)C | 5 | 5 | [0.15906802 0.09101563 0.28168296 0.13496094] | [0.14802163 0.14335939 0.84946742 0.21367189] | 1H NMR | 400 MHz | CDCl3 | 6.58 (br s, 1H), 4.03 (d, J = 3.9 Hz, 2H), 2.98 (d, J = 6.3 Hz, 6H), 2.24-2.17 (m, 1H), 1.72-1.61 (m, 1H), 1.49-1.38 (m, 1H), 1.15-1.11 (m, 3H), 0.91-0.84 (m, 3H) | null | [('brs', [], '1H', 6.58, 6.58), ('d', ['3.9Hz'], '2H', 4.03, 4.03), ('d', ['6.3Hz'], '6H', 2.98, 2.98), ('m', [], '1H', 2.24, 2.17), ('m', [], '1H', 1.72, 1.61), ('m', [], '1H', 1.49, 1.38), ('m', [], '3H', 1.15, 1.11), ('m', [], '3H', 0.91, 0.84)] | 18 | 7 | 18 |
10.1039_c6cc02865a | CCC(C(NCC(N(C)C)=O)=O)C | 5 | 5 | [0.15906802 0.09101563 0.28168296 0.13496094] | [0.14802163 0.14335939 0.84946742 0.21367189] | 13C NMR | 101 MHz | CDCl3 | 176.61, 168.29, 43.02, 41.28, 35.99, 35.65, 27.39, 17.48, 12.01 | null | [(176.61, None, None), (168.29, None, None), (43.02, None, None), (41.28, None, None), (35.99, None, None), (35.65, None, None), (27.39, None, None), (17.48, None, None), (12.01, None, None)] | 9 | 8 | 9 |
10.1039_c6cc02865a | O=C1c2ccccc2C(=O)N1NC(C(NCC(N(C)C)=O)=O)(C)C | 5 | 5 | [0.15520178 0.75703129 0.30985125 0.80390629] | [0.14912627 0.82031257 0.84836274 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 7.76-7.73 (m, 2H), 7.69-7.64 (m, 2H), 6.91 (br s, 1H), 4.05 (d, J = 3.8 Hz, 2H), 2.95 (d, J = 4.3 Hz, 6H), 1.84 (s, 6H) | null | [('m', [], '2H', 7.76, 7.73), ('m', [], '2H', 7.69, 7.64), ('brs', [], '1H', 6.91, 6.91), ('d', ['3.8Hz'], '2H', 4.05, 4.05), ('d', ['4.3Hz'], '6H', 2.95, 2.95), ('s', [], '6H', 1.84, 1.84)] | 20 | 7 | 19 |
10.1039_c6cc02865a | O=C1c2ccccc2C(=O)N1NC(C(NCC(N(C)C)=O)=O)(C)C | 5 | 5 | [0.15520178 0.75703129 0.30985125 0.80390629] | [0.14912627 0.82031257 0.84836274 0.89218756] | 13C NMR | 101 MHz | CDCl3 | 172.89, 168.67, 167.93, 134.10, 131.94, 123.17, 61.28, 41.79, 35.90, 35.58, 24.78 | null | [(172.89, None, None), (168.67, None, None), (167.93, None, None), (134.1, None, None), (131.94, None, None), (123.17, None, None), (61.28, None, None), (41.79, None, None), (35.9, None, None), (35.58, None, None), (24.78, None, None)] | 16 | 10 | 11 |
10.1039_c6cc02865a | N(C(=O)CNC(=O)C(C)CNc1ccccc1)(C)C | 6 | 6 | [0.15713489 0.09892578 0.32227844 0.13935548] | [0.14802163 0.16191407 0.84946742 0.23183595] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.81 (m, 2H), 7.71-7.69 (m, 2H), 6.73 (br s, 1H), 4.03 (d, J = 3.9 Hz, 2H), 3.95-3.89 (m, 1H), 3.81-3.68 (m, 1H), 2.95 (s, 6H), 2.10-1.70 (m, 1H), 1.20 (d, J = 4.4 Hz, 3H) | null | [('m', [], '2H', 7.83, 7.81), ('m', [], '2H', 7.71, 7.69), ('brs', [], '1H', 6.73, 6.73), ('d', ['3.9Hz'], '2H', 4.03, 4.03), ('m', [], '1H', 3.95, 3.89), ('m', [], '1H', 3.81, 3.68), ('s', [], '6H', 2.95, 2.95), ('m', [], '1H', 2.1, 1.7), ('d', ['4.4Hz'], '3H', 1.2, 1.2)] | 21 | 10 | 19 |
10.1039_c6cc02865a | N(C(=O)CNC(=O)C(C)CNc1ccccc1)(C)C | 6 | 6 | [0.15713489 0.09892578 0.32227844 0.13935548] | [0.14802163 0.16191407 0.84946742 0.23183595] | 13C NMR | 101 MHz | CDCl3 | 173.54, 168.34, 167.93, 134.05, 132.07, 123.44, 41.44, 41.21, 39.90, 35.97, 35.61, 15.57 | null | [(173.54, None, None), (168.34, None, None), (167.93, None, None), (134.05, None, None), (132.07, None, None), (123.44, None, None), (41.44, None, None), (41.21, None, None), (39.9, None, None), (35.97, None, None), (35.61, None, None), (15.57, None, None)] | 14 | 11 | 12 |
10.1039_c6cc02865a | N(C)(C)C(CNC(CCC1C=CC=CC=1)=O)=O | 7 | 7 | [0.15630642 0.40273439 0.27505511 0.45507816] | [0.14857395 0.47187504 0.84836274 0.54062502] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.24 (m, 2H), 7.20-7.15 (m, 3H), 6.66 (br s, 1H), 4.01 (d, J = 3.9 Hz, 2H), 2.98-2.93 (m, 8H), 2.57-2.52 (m, 2H) | null | [('m', [], '2H', 7.28, 7.24), ('m', [], '3H', 7.2, 7.15), ('brs', [], '1H', 6.66, 6.66), ('d', ['3.9Hz'], '2H', 4.01, 4.01), ('m', [], '8H', 2.98, 2.93), ('m', [], '2H', 2.57, 2.52)] | 18 | 8 | 18 |
10.1039_c6cc02865a | N(C)(C)C(CNC(CCC1C=CC=CC=1)=O)=O | 7 | 7 | [0.15630642 0.40273439 0.27505511 0.45507816] | [0.14857395 0.47187504 0.84836274 0.54062502] | 13C NMR | 101 MHz | CDCl3 | 172.13, 168.01, 140.87, 128.54, 128.35, 126.22, 41.36, 38.06, 35.94, 35.60, 31.62 | null | [(172.13, None, None), (168.01, None, None), (140.87, None, None), (128.54, None, None), (128.35, None, None), (126.22, None, None), (41.36, None, None), (38.06, None, None), (35.94, None, None), (35.6, None, None), (31.62, None, None)] | 13 | 10 | 11 |
10.1039_c6cc02865a | N(C(=O)CNC(=O)CCc1ccccc1Cl)(C)C | 7 | 7 | [0.1502309 0.56757817 0.28499687 0.62539064] | [0.14802163 0.63828131 0.85057205 0.70781253] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.34 (m, 1H), 7.31-7.28 (m, 1H), 7.22-7.16 (m, 2H), 6.69 (br s, 1H), 4.07 (d, J = 3.9 Hz, 2H), 3.15-3.10 (m, 2H), 3.01 (s, 6H), 2.64-2.58 (m, 2H) | null | [('m', [], '1H', 7.39, 7.34), ('m', [], '1H', 7.31, 7.28), ('m', [], '2H', 7.22, 7.16), ('brs', [], '1H', 6.69, 6.69), ('d', ['3.9Hz'], '2H', 4.07, 4.07), ('m', [], '2H', 3.15, 3.1), ('s', [], '6H', 3.01, 3.01), ('m', [], '2H', 2.64, 2.58)] | 17 | 9 | 17 |
10.1039_c6cc02865a | N(C(=O)CNC(=O)CCc1ccccc1Cl)(C)C | 7 | 7 | [0.1502309 0.56757817 0.28499687 0.62539064] | [0.14802163 0.63828131 0.85057205 0.70781253] | 13C NMR | 101 MHz | CDCl3 | 171.86, 167.99, 138.44, 133.97, 130.62, 129.61, 127.84, 126.99, 41.40, 36.02, 35.98, 35.63, 29.60 | null | [(171.86, None, None), (167.99, None, None), (138.44, None, None), (133.97, None, None), (130.62, None, None), (129.61, None, None), (127.84, None, None), (126.99, None, None), (41.4, None, None), (36.02, None, None), (35.98, None, None), (35.63, None, None), (29.6, None, None)] | 13 | 12 | 13 |
10.1039_c6cc02865a | N(C(=O)CNC(=O)CCc1ccccc1Br)(C)C | 7 | 7 | [0.15492562 0.73398443 0.2916247 0.79257818] | [0.14857395 0.80625006 0.84781045 0.87500007] | 13C NMR | 101 MHz | CDCl3 | 171.72, 167.95, 140.11, 132.85, 130.54, 128.01, 127.59, 124.33, 41.34, 36.07, 35.92, 35.57, 32.03 | null | [(171.72, None, None), (167.95, None, None), (140.11, None, None), (132.85, None, None), (130.54, None, None), (128.01, None, None), (127.59, None, None), (124.33, None, None), (41.34, None, None), (36.07, None, None), (35.92, None, None), (35.57, None, None), (32.03, None, None)] | 13 | 12 | 13 |
10.1039_c6cc02865a | COc1ccccc1CCC(=O)NCC(=O)N(C)C | 8 | 8 | [0.15658258 0.09057618 0.30405188 0.15390625] | [0.14912627 0.16230469 0.84836274 0.23203125] | 1H NMR | 400 MHz | CDCl3 | 7.19-7.12 (m, 2H), 6.87-6.80 (m, 2H), 6.64 (br s, 1H), 4.01 (d, J = 3.9 Hz, 2H), 3.81 (s, 3H), 2.95 (d, J = 4.0 Hz, 6H), 2.94-2.91 (m, 2H), 2.57-2.49 (m, 2H) | null | [('m', [], '2H', 7.19, 7.12), ('m', [], '2H', 6.87, 6.8), ('brs', [], '1H', 6.64, 6.64), ('d', ['3.9Hz'], '2H', 4.01, 4.01), ('s', [], '3H', 3.81, 3.81), ('d', ['4.0Hz'], '6H', 2.95, 2.95), ('m', [], '2H', 2.94, 2.91), ('m', [], '2H', 2.57, 2.49)] | 20 | 10 | 20 |
10.1039_c6cc02865a | COc1ccccc1CCC(=O)NCC(=O)N(C)C | 8 | 8 | [0.15658258 0.09057618 0.30405188 0.15390625] | [0.14912627 0.16230469 0.84836274 0.23203125] | 13C NMR | 101 MHz | CDCl3 | 172.76, 168.11, 157.45, 130.01, 129.08, 127.57, 120.48, 110.24, 55.23, 41.35, 36.39, 35.96, 35.59, 26.80 | null | [(172.76, None, None), (168.11, None, None), (157.45, None, None), (130.01, None, None), (129.08, None, None), (127.57, None, None), (120.48, None, None), (110.24, None, None), (55.23, None, None), (41.35, None, None), (36.39, None, None), (35.96, None, None), (35.59, None, None), (26.8, None, None)] | 14 | 13 | 14 |
10.1039_c6cc02865a | C(c1cccc(CCC(=O)NCC(N(C)C)=O)c1)(F)(F)F | 8 | 8 | [0.15382098 0.26054689 0.30985125 0.31367188] | [0.14802163 0.32890628 0.84946742 0.43359379] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.42 (m, 2H), 7.41-7.37 (m, 2H), 6.62 (br s, 1H), 4.01 (d, J = 4.0 Hz, 2H), 3.05-3.01 (m, 2H), 2.97 (d, J = 1.8 Hz, 6H), 2.59-2.54 (m, 2H) | null | [('m', [], '2H', 7.46, 7.42), ('m', [], '2H', 7.41, 7.37), ('brs', [], '1H', 6.62, 6.62), ('d', ['4.0Hz'], '2H', 4.01, 4.01), ('m', [], '2H', 3.05, 3.01), ('d', ['1.8Hz'], '6H', 2.97, 2.97), ('m', [], '2H', 2.59, 2.54)] | 17 | 9 | 17 |
10.1039_c6cc02865a | C(c1cccc(CCC(=O)NCC(N(C)C)=O)c1)(F)(F)F | 8 | 8 | [0.15382098 0.26054689 0.30985125 0.31367188] | [0.14802163 0.32890628 0.84946742 0.43359379] | 13C NMR | 101 MHz | CDCl3 | 171.57, 167.93, 141.87, 131.92 (d, JC-F = 1.0 Hz), 130.85 (q, JC-F = 32.0 Hz), 129.04, 125.21 (q, JC-F = 4.0 Hz), 124.28 (q, JC-F = 260.0 Hz), 123.23 (q, JC-F = 4.0 Hz), 41.41, 37.73, 35.98, 35.66, 31.37 | null | [(171.57, None, None), (167.93, None, None), (141.87, None, None), (131.92, 'd', 1.0), (130.85, 'q', 32.0), (129.04, None, None), (125.21, 'q', 4.0), (124.28, 'q', 260.0), (123.23, 'q', 4.0), (41.41, None, None), (37.73, None, None), (35.98, None, None), (35.66, None, None), (31.37, None, None)] | 14 | 13 | 14 |
10.1039_c6cc02865a | C(c1cccc(CCC(=O)NCC(N(C)C)=O)c1)(F)(F)F | 8 | 8 | [0.15382098 0.26054689 0.30985125 0.31367188] | [0.14802163 0.32890628 0.84946742 0.43359379] | 19F NMR | 376 MHz | CDCl3 | -62.59 | null | [(-62.59, None, None)] | 3 | 1 | 1 |
10.1039_c6cc02865a | CN(C)C(=O)CNC(=O)CCc1ccc(Br)cc1 | 8 | 8 | [0.15464947 0.46562503 0.2902439 0.51875004] | [0.14802163 0.53281252 0.84836274 0.60312502] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.42 (m, 2H), 7.15-7.11 (m, 2H), 6.61 (br s, 1H), 4.06 (d, J = 3.9 Hz, 2H), 3.03 (d, J = 5.6 Hz, 6H), 3.00-2.96 (m, 2H), 2.61-2.56 (m, 2H) | null | [('m', [], '2H', 7.45, 7.42), ('m', [], '2H', 7.15, 7.11), ('brs', [], '1H', 6.61, 6.61), ('d', ['3.9Hz'], '2H', 4.06, 4.06), ('d', ['5.6Hz'], '6H', 3.03, 3.03), ('m', [], '2H', 3.0, 2.96), ('m', [], '2H', 2.61, 2.56)] | 17 | 7 | 17 |
10.1039_c6cc02865a | CN(C)C(=O)CNC(=O)CCc1ccc(Br)cc1 | 8 | 8 | [0.15464947 0.46562503 0.2902439 0.51875004] | [0.14802163 0.53281252 0.84836274 0.60312502] | 13C NMR | 101 MHz | CDCl3 | 171.71, 167.95, 139.90, 131.68, 130.26, 120.12, 41.44, 37.84, 36.01, 35.71, 31.00 | null | [(171.71, None, None), (167.95, None, None), (139.9, None, None), (131.68, None, None), (130.26, None, None), (120.12, None, None), (41.44, None, None), (37.84, None, None), (36.01, None, None), (35.71, None, None), (31.0, None, None)] | 13 | 10 | 11 |
10.1039_c6cc02865a | C1CCC(C(C(NCC(N(C)C)=O)=O)Cc2ccccc2)CC1 | 8 | 8 | [0.15658258 0.63593754 0.2758836 0.70000003] | [0.14802163 0.71796879 0.84946742 0.82421882] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.18 (m, 2H), 7.16-7.09 (m, 3H), 6.28 (br s, 1H), 4.02 (dd, J = 17.5, 4.4 Hz, 1H), 3.70 (dd, J = 17.5, 3.0 Hz, 1H), 2.90 (d, J = 11.2 Hz, 6H), 2.88-2.83 (m, 2H), 2.24-2.16 (m, 1H), 1.92 (d, J = 12.3 Hz, 1H), 1.78-1.63 (m, 4H), 1.29-1.11 (m, 4H), 1.08-0.98 (m, 2H) | null | [('m', [], '2H', 7.23, 7.18), ('m', [], '3H', 7.16, 7.09), ('brs', [], '1H', 6.28, 6.28), ('dd', ['17.5Hz', '4.4Hz'], '1H', 4.02, 4.02), ('dd', ['17.5Hz', '3.0Hz'], '1H', 3.7, 3.7), ('d', ['11.2Hz'], '6H', 2.9, 2.9), ('m', [], '2H', 2.88, 2.83), ('m', [], '1H', 2.24, 2.16), ('d', ['12.3Hz'], '1H', 1.92, 1.92), ('m', []... | 28 | 12 | 28 |
10.1039_c6cc02865a | C1CCC(C(C(NCC(N(C)C)=O)=O)Cc2ccccc2)CC1 | 8 | 8 | [0.15658258 0.63593754 0.2758836 0.70000003] | [0.14802163 0.71796879 0.84946742 0.82421882] | 13C NMR | 101 MHz | CDCl3 | 174.25, 167.92, 140.49, 128.89, 128.37, 126.07, 56.37, 41.09, 40.37, 35.96, 35.88, 35.54, 31.15, 31.11, 26.49, 26.38 | null | [(174.25, None, None), (167.92, None, None), (140.49, None, None), (128.89, None, None), (128.37, None, None), (126.07, None, None), (56.37, None, None), (41.09, None, None), (40.37, None, None), (35.96, None, None), (35.88, None, None), (35.54, None, None), (31.15, None, None), (31.11, None, None), (26.49, None, None)... | 19 | 14 | 16 |
10.1039_c6cc02865a | N(C(=O)CNC(=O)C(CC)Cc1ccccc1)(C)C | 9 | 9 | [0.15271634 0.09750977 0.273122 0.16152345] | [0.1474693 0.1819336 0.84836274 0.26875001] | 1H NMR | 400 MHz | CDCl3 | 7.24-7.20 (m, 2H), 7.16-7.11 (m, 3H), 6.48 (br s, 1H), 4.04 (dd, J = 17.5, 4.4 Hz, 1H), 3.83 (dd, J = 17.5, 3.5 Hz, 1H), 2.95-2.89 (m, 7H), 2.70 (dd, J = 13.5, 6.5 Hz, 1H), 2.38-2.31 (m, 1H), 1.71-1.60 (m, 1H), 1.54-1.45 (m, 1H), 0.88 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.24, 7.2), ('m', [], '3H', 7.16, 7.11), ('brs', [], '1H', 6.48, 6.48), ('dd', ['17.5Hz', '4.4Hz'], '1H', 4.04, 4.04), ('dd', ['17.5Hz', '3.5Hz'], '1H', 3.83, 3.83), ('m', [], '7H', 2.95, 2.89), ('dd', ['13.5Hz', '6.5Hz'], '1H', 2.7, 2.7), ('m', [], '1H', 2.38, 2.31), ('m', [], '1H', 1.71, 1.6), ('m', ... | 22 | 10 | 22 |
10.1039_c6cc02865a | N(C(=O)CNC(=O)C(CC)Cc1ccccc1)(C)C | 9 | 9 | [0.15271634 0.09750977 0.273122 0.16152345] | [0.1474693 0.1819336 0.84836274 0.26875001] | 13C NMR | 101 MHz | CDCl3 | 174.93, 167.93, 139.86, 128.89, 128.34, 126.16, 51.27, 41.12, 38.80, 35.86, 35.50, 25.54, 12.03 | null | [(174.93, None, None), (167.93, None, None), (139.86, None, None), (128.89, None, None), (128.34, None, None), (126.16, None, None), (51.27, None, None), (41.12, None, None), (38.8, None, None), (35.86, None, None), (35.5, None, None), (25.54, None, None), (12.03, None, None)] | 15 | 12 | 13 |
10.1039_c6cc02865a | N(C)(C)C(CN1C2C(=CC=CC=2)CC(N(C2C=CC=CC=2)C2C=CC=CC=2)C1=O)=O | 12 | 12 | [0.1543733 0.24140626 0.26953192 0.3152344 ] | [0.1474693 0.08696289 0.84891508 0.21191408] | 1H NMR | 400 MHz | CDCl3 | 7.89-7.86 (m, 2H), 7.77-7.70 (m, 2H), 7.23 (t, J = 8.0 Hz, 1H), 7.06 (d, J = 7.8 Hz, 1H), 6.73 (d, J = 8.1 Hz, 1H), 5.19 (dd, J = 14.9, 5.9 Hz, 1H), 5.10 (d, J = 16.5 Hz, 1H), 4.35 (d, J = 16.4 Hz, 1H), 3.84 (t, J = 14.9 Hz, 1H), 3.24 (dd, J = 15.0, 5.9 Hz, 1H), 3.15-3.05 (m, 4H), 2.98 (s, 3H), 1.28 (d, J = 6.8 Hz, 3H)... | null | [('m', [], '2H', 7.89, 7.86), ('m', [], '2H', 7.77, 7.7), ('t', ['8.0Hz'], '1H', 7.23, 7.23), ('d', ['7.8Hz'], '1H', 7.06, 7.06), ('d', ['8.1Hz'], '1H', 6.73, 6.73), ('dd', ['14.9Hz', '5.9Hz'], '1H', 5.19, 5.19), ('d', ['16.5Hz'], '1H', 5.1, 5.1), ('d', ['16.4Hz'], '1H', 4.35, 4.35), ('t', ['14.9Hz'], '1H', 3.84, 3.84)... | 25 | 11 | 25 |
10.1039_c6cc02865a | N(C)(C)C(CN1C2C(=CC=CC=2)CC(N(C2C=CC=CC=2)C2C=CC=CC=2)C1=O)=O | 12 | 12 | [0.1543733 0.24140626 0.26953192 0.3152344 ] | [0.1474693 0.08696289 0.84891508 0.21191408] | 13C NMR | 101 MHz | CDCl3 | 167.92, 166.78, 166.53, 146.26, 139.44, 134.27, 132.16, 127.99, 123.64, 121.55, 120.84, 113.62, 49.25, 46.27, 36.63, 36.03, 29.50, 25.66, 23.33, 23.25 | null | [(167.92, None, None), (166.78, None, None), (166.53, None, None), (146.26, None, None), (139.44, None, None), (134.27, None, None), (132.16, None, None), (127.99, None, None), (123.64, None, None), (121.55, None, None), (120.84, None, None), (113.62, None, None), (49.25, None, None), (46.27, None, None), (36.63, None,... | 25 | 16 | 20 |
10.1039_c6cc02865a | C/C=C1\C(=O)N(CC(N(C)C)=O)c2ccccc2C1c1ccccc1 | 15 | 15 | [0.1557541 0.08857423 0.26456104 0.16865235] | [0.14857395 0.18095704 0.84891508 0.28554689] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.47 (m, 2H), 7.46-7.41 (m, 1H), 7.33-7.27 (m, 4H), 7.21-7.15 (m, 2H), 7.10 (d, J = 8.4 Hz, 1H), 5.25 (d, J = 16.4 Hz, 1H), 4.99 (d, J = 16.4 Hz, 1H), 4.55-4.49 (m, 1H), 3.14 (s, 3H), 2.98 (s, 3H), 1.61 (d, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.55, 7.47), ('m', [], '1H', 7.46, 7.41), ('m', [], '4H', 7.33, 7.27), ('m', [], '2H', 7.21, 7.15), ('d', ['8.4Hz'], '1H', 7.1, 7.1), ('d', ['16.4Hz'], '1H', 5.25, 5.25), ('d', ['16.4Hz'], '1H', 4.99, 4.99), ('m', [], '1H', 4.55, 4.49), ('s', [], '3H', 3.14, 3.14), ('s', [], '3H', 2.98, 2.98), ('d', ['... | 22 | 12 | 22 |
10.1039_c6cc02865a | C/C=C1\C(=O)N(CC(N(C)C)=O)c2ccccc2C1c1ccccc1 | 15 | 15 | [0.1557541 0.08857423 0.26456104 0.16865235] | [0.14857395 0.18095704 0.84891508 0.28554689] | 13C NMR | 101 MHz | CDCl3 | 166.59, 161.94, 144.80, 138.86, 137.36, 135.15, 129.81, 128.72, 128.48, 127.87, 126.33, 122.20, 120.71, 114.08, 44.36, 39.19, 36.57, 35.99, 20.49 | null | [(166.59, None, None), (161.94, None, None), (144.8, None, None), (138.86, None, None), (137.36, None, None), (135.15, None, None), (129.81, None, None), (128.72, None, None), (128.48, None, None), (127.87, None, None), (126.33, None, None), (122.2, None, None), (120.71, None, None), (114.08, None, None), (44.36, None,... | 21 | 18 | 19 |
10.1039_c6cc02865a | CCC=C1C(=O)N(CC(N(C)C)=O)c2ccccc2C1c1ccccc1 | 15 | 15 | [0.15354483 0.3199219 0.25903784 0.40195315] | [0.14802163 0.42109376 0.84891508 0.54609379] | 1H NMR | 400 MHz | CDCl3 | 7.58 (s, 1H), 7.52 (d, J = 7.7 Hz, 1H), 7.43 (t, J = 7.9 Hz, 1H), 7.33 (d, J = 7.0 Hz, 2H), 7.27 (d, J = 9.2 Hz, 2H), 7.20-7.18 (m, 1H), 7.17-7.15 (m, 1H), 7.09 (d, J = 8.5 Hz, 1H), 5.24 (d, J = 16.4 Hz, 1H), 4.96 (d, J = 16.4 Hz, 1H), 4.25 (dd, J = 9.1, 6.2 Hz, 1H), 3.11 (s, 3H), 2.97 (s, 3H), 2.13-2.06 (m, 1H), 2.02-... | null | [('s', [], '1H', 7.58, 7.58), ('d', ['7.7Hz'], '1H', 7.52, 7.52), ('t', ['7.9Hz'], '1H', 7.43, 7.43), ('d', ['7.0Hz'], '2H', 7.33, 7.33), ('d', ['9.2Hz'], '2H', 7.27, 7.27), ('m', [], '1H', 7.2, 7.18), ('m', [], '1H', 7.17, 7.15), ('d', ['8.5Hz'], '1H', 7.09, 7.09), ('d', ['16.4Hz'], '1H', 5.24, 5.24), ('d', ['16.4Hz']... | 24 | 13 | 24 |
10.1039_c6cc02865a | CCC=C1C(=O)N(CC(N(C)C)=O)c2ccccc2C1c1ccccc1 | 15 | 15 | [0.15354483 0.3199219 0.25903784 0.40195315] | [0.14802163 0.42109376 0.84891508 0.54609379] | 13C NMR | 101 MHz | CDCl3 | 166.56, 162.08, 143.16, 138.79, 136.37, 134.99, 129.76, 128.70, 128.47, 128.39, 126.33, 122.17, 120.73, 114.07, 46.67, 44.42, 36.53, 35.96, 27.52, 12.75 | null | [(166.56, None, None), (162.08, None, None), (143.16, None, None), (138.79, None, None), (136.37, None, None), (134.99, None, None), (129.76, None, None), (128.7, None, None), (128.47, None, None), (128.39, None, None), (126.33, None, None), (122.17, None, None), (120.73, None, None), (114.07, None, None), (46.67, None... | 22 | 19 | 20 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2ccccc21)(C)C | 16 | 16 | [0.1557541 0.55312501 0.2518577 0.62343751] | [0.14802163 0.63671875 0.84725811 0.70703132] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.13 (m, 2H), 6.98 (t, J = 7.4 Hz, 1H), 6.74 (d, J = 8.1 Hz, 1H), 4.69 (s, 2H), 3.12 (s, 3H), 2.98 (s, 3H), 2.96-2.91 (m, 2H), 2.73-2.68 (m, 2H) | null | [('m', [], '2H', 7.2, 7.13), ('t', ['7.4Hz'], '1H', 6.98, 6.98), ('d', ['8.1Hz'], '1H', 6.74, 6.74), ('s', [], '2H', 4.69, 4.69), ('s', [], '3H', 3.12, 3.12), ('s', [], '3H', 2.98, 2.98), ('m', [], '2H', 2.96, 2.91), ('m', [], '2H', 2.73, 2.68)] | 16 | 8 | 16 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2ccccc21)(C)C | 16 | 16 | [0.1557541 0.55312501 0.2518577 0.62343751] | [0.14802163 0.63671875 0.84725811 0.70703132] | 13C NMR | 101 MHz | CDCl3 | 170.98, 166.91, 140.12, 127.85, 127.52, 126.36, 123.01, 114.93, 44.58, 36.51, 35.94, 31.59, 25.49 | null | [(170.98, None, None), (166.91, None, None), (140.12, None, None), (127.85, None, None), (127.52, None, None), (126.36, None, None), (123.01, None, None), (114.93, None, None), (44.58, None, None), (36.51, None, None), (35.94, None, None), (31.59, None, None), (25.49, None, None)] | 13 | 12 | 13 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2c(Cl)cccc21)(C)C | 16 | 16 | [0.15464947 0.73828132 0.24964842 0.82343754] | [0.14802163 0.84140631 0.84725811 0.91015632] | 1H NMR | 400 MHz | CDCl3 | 7.12 (t, J = 8.0 Hz, 1H), 7.07 (d, J = 6.9 Hz, 1H), 6.67 (d, J = 7.1 Hz, 1H), 4.69 (s, 2H), 3.12 (s, 3H), 3.11-3.06 (m, 2H), 2.99 (s, 3H), 2.76-2.69 (m, 2H) | null | [('t', ['8.0Hz'], '1H', 7.12, 7.12), ('d', ['6.9Hz'], '1H', 7.07, 7.07), ('d', ['7.1Hz'], '1H', 6.67, 6.67), ('s', [], '2H', 4.69, 4.69), ('s', [], '3H', 3.12, 3.12), ('m', [], '2H', 3.11, 3.06), ('s', [], '3H', 2.99, 2.99), ('m', [], '2H', 2.76, 2.69)] | 15 | 7 | 15 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2c(Cl)cccc21)(C)C | 16 | 16 | [0.15464947 0.73828132 0.24964842 0.82343754] | [0.14802163 0.84140631 0.84725811 0.91015632] | 13C NMR | 101 MHz | CDCl3 | 170.53, 166.67, 141.70, 133.23, 128.07, 124.61, 124.04, 113.70, 44.89, 36.56, 36.01, 30.79, 22.40 | null | [(170.53, None, None), (166.67, None, None), (141.7, None, None), (133.23, None, None), (128.07, None, None), (124.61, None, None), (124.04, None, None), (113.7, None, None), (44.89, None, None), (36.56, None, None), (36.01, None, None), (30.79, None, None), (22.4, None, None)] | 13 | 12 | 13 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2c(Br)cccc21)(C)C | 17 | 17 | [0.15603027 0.10898438 0.2504769 0.19179689] | [0.14802163 0.20039063 0.84725811 0.26914065] | 1H NMR | 400 MHz | CDCl3 | 7.22 (d, J = 8.1 Hz, 1H), 7.03 (t, J = 8.1 Hz, 1H), 6.70 (d, J = 8.1 Hz, 1H), 4.67 (s, 2H), 3.11 (s, 3H), 3.09-3.03 (m, 2H), 2.97 (s, 3H), 2.74-2.66 (m, 2H) | null | [('d', ['8.1Hz'], '1H', 7.22, 7.22), ('t', ['8.1Hz'], '1H', 7.03, 7.03), ('d', ['8.1Hz'], '1H', 6.7, 6.7), ('s', [], '2H', 4.67, 4.67), ('s', [], '3H', 3.11, 3.11), ('m', [], '2H', 3.09, 3.03), ('s', [], '3H', 2.97, 2.97), ('m', [], '2H', 2.74, 2.66)] | 15 | 7 | 15 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2c(Br)cccc21)(C)C | 17 | 17 | [0.15603027 0.10898438 0.2504769 0.19179689] | [0.14802163 0.20039063 0.84725811 0.26914065] | 13C NMR | 101 MHz | CDCl3 | 170.51, 166.60, 141.54, 128.37, 127.16, 126.32, 123.57, 114.36, 44.85, 36.50, 35.94, 30.85, 25.32 | null | [(170.51, None, None), (166.6, None, None), (141.54, None, None), (128.37, None, None), (127.16, None, None), (126.32, None, None), (123.57, None, None), (114.36, None, None), (44.85, None, None), (36.5, None, None), (35.94, None, None), (30.85, None, None), (25.32, None, None)] | 13 | 12 | 13 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2c(OC)cccc21)(C)C | 17 | 17 | [0.15768722 0.30195315 0.2532385 0.3855469 ] | [0.14857395 0.40273439 0.84836274 0.47304689] | 1H NMR | 400 MHz | CDCl3 | 7.13 (t, J = 8.3 Hz, 1H), 6.61 (d, J = 8.3 Hz, 1H), 6.41 (d, J = 8.2 Hz, 1H), 4.70 (s, 2H), 3.83 (s, 3H), 3.12 (s, 3H), 2.98 (s, 3H), 2.96-2.91 (m, 2H), 2.70-2.64 (m, 2H) | null | [('t', ['8.3Hz'], '1H', 7.13, 7.13), ('d', ['8.3Hz'], '1H', 6.61, 6.61), ('d', ['8.2Hz'], '1H', 6.41, 6.41), ('s', [], '2H', 4.7, 4.7), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 3.12, 3.12), ('s', [], '3H', 2.98, 2.98), ('m', [], '2H', 2.96, 2.91), ('m', [], '2H', 2.7, 2.64)] | 18 | 8 | 18 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2c(OC)cccc21)(C)C | 17 | 17 | [0.15768722 0.30195315 0.2532385 0.3855469 ] | [0.14857395 0.40273439 0.84836274 0.47304689] | 13C NMR | 101 MHz | CDCl3 | 171.07, 167.10, 156.47, 141.28, 127.79, 114.61, 108.00, 105.81, 55.78, 44.79, 36.54, 35.99, 31.07, 18.05 | null | [(171.07, None, None), (167.1, None, None), (156.47, None, None), (141.28, None, None), (127.79, None, None), (114.61, None, None), (108.0, None, None), (105.81, None, None), (55.78, None, None), (44.79, None, None), (36.54, None, None), (35.99, None, None), (31.07, None, None), (18.05, None, None)] | 14 | 13 | 14 |
10.1039_c6cc02865a | C(c1ccc2c(c1)CCC(=O)N2CC(N(C)C)=O)(F)(F)F | 17 | 17 | [0.15823954 0.50351565 0.28637767 0.57695315] | [0.14802163 0.58828126 0.84946742 0.67656253] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 10.6 Hz, 2H), 6.82 (d, J = 8.3 Hz, 1H), 4.72 (s, 2H), 3.14 (s, 3H), 3.03-2.98 (m, 5H), 2.77-2.74 (m, 2H) | null | [('d', ['10.6Hz'], '2H', 7.44, 7.44), ('d', ['8.3Hz'], '1H', 6.82, 6.82), ('s', [], '2H', 4.72, 4.72), ('s', [], '3H', 3.14, 3.14), ('m', [], '5H', 3.03, 2.98), ('m', [], '2H', 2.77, 2.74)] | 15 | 7 | 15 |
10.1039_c6cc02865a | C(c1ccc2c(c1)CCC(=O)N2CC(N(C)C)=O)(F)(F)F | 17 | 17 | [0.15823954 0.50351565 0.28637767 0.57695315] | [0.14802163 0.58828126 0.84946742 0.67656253] | 13C NMR | 101 MHz | CDCl3 | 170.70, 166.42, 143.12 (d, JC-F = 1.0 Hz), 128.44 (q, JC-F = 54.0 Hz), 126.77, 124.95 (q, JC-F = 4.0 Hz), 124.89 (q, JC-F = 4.0 Hz), 124.03 (q, JC-F = 269.0 Hz), 114.97, 44.50, 36.56, 36.00, 31.17, 25.41 | null | [(170.7, None, None), (166.42, None, None), (143.12, 'd', 1.0), (128.44, 'q', 54.0), (126.77, None, None), (124.95, 'q', 4.0), (124.89, 'q', 4.0), (124.03, 'q', 269.0), (114.97, None, None), (44.5, None, None), (36.56, None, None), (36.0, None, None), (31.17, None, None), (25.41, None, None)] | 14 | 13 | 14 |
10.1039_c6cc02865a | C(c1ccc2c(c1)CCC(=O)N2CC(N(C)C)=O)(F)(F)F | 17 | 17 | [0.15823954 0.50351565 0.28637767 0.57695315] | [0.14802163 0.58828126 0.84946742 0.67656253] | 19F NMR | 376 MHz | CDCl3 | -62.03 | null | [(-62.03, None, None)] | 3 | 1 | 1 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2ccc(Br)cc21)(C)C | 17 | 17 | [0.15464947 0.70937501 0.2745028 0.77734382] | [0.14802163 0.79218754 0.84836274 0.86250004] | 1H NMR | 400 MHz | CDCl3 | 7.10 (dd, J = 8.0, 1.8 Hz, 1H), 7.02 (d, J = 8.0 Hz, 1H), 6.86 (d, J = 1.7 Hz, 1H), 4.65 (s, 2H), 3.13 (s, 3H), 3.00 (s, 3H), 2.91-2.87 (m, 2H), 2.72-2.68 (m, 2H) | null | [('dd', ['8.0Hz', '1.8Hz'], '1H', 7.1, 7.1), ('d', ['8.0Hz'], '1H', 7.02, 7.02), ('d', ['1.7Hz'], '1H', 6.86, 6.86), ('s', [], '2H', 4.65, 4.65), ('s', [], '3H', 3.13, 3.13), ('s', [], '3H', 3.0, 3.0), ('m', [], '2H', 2.91, 2.87), ('m', [], '2H', 2.72, 2.68)] | 15 | 7 | 15 |
10.1039_c6cc02865a | N(C(=O)CN1C(=O)CCc2ccc(Br)cc21)(C)C | 17 | 17 | [0.15464947 0.70937501 0.2745028 0.77734382] | [0.14802163 0.79218754 0.84836274 0.86250004] | 13C NMR | 101 MHz | CDCl3 | 170.70, 166.37, 141.65, 129.16, 125.84, 125.39, 120.88, 118.10, 44.62, 36.55, 36.00, 31.34, 25.15 | null | [(170.7, None, None), (166.37, None, None), (141.65, None, None), (129.16, None, None), (125.84, None, None), (125.39, None, None), (120.88, None, None), (118.1, None, None), (44.62, None, None), (36.55, None, None), (36.0, None, None), (31.34, None, None), (25.15, None, None)] | 13 | 12 | 13 |
10.1039_c6cc02865a | N(C(=O)C(C)N1C(=O)CCc2ccccc21)(C)C | 18 | 18 | [0.16182962 0.09970703 0.25544778 0.16572266] | [0.14802163 0.18056642 0.84836274 0.26718752] | 1H NMR | 400 MHz | CDCl3 | 7.26 (d, J = 5.9 Hz, 1H), 7.20-7.14 (m, 2H), 7.00 (t, J = 7.4 Hz, 1H), 5.78-5.71 (m, 1H), 2.92-2.85 (m, 2H), 2.82 (d, J = 8.0 Hz, 6H), 2.72-2.59 (m, 2H), 1.56 (d, J = 6.9 Hz, 3H) | null | [('d', ['5.9Hz'], '1H', 7.26, 7.26), ('m', [], '2H', 7.2, 7.14), ('t', ['7.4Hz'], '1H', 7.0, 7.0), ('m', [], '1H', 5.78, 5.71), ('m', [], '2H', 2.92, 2.85), ('d', ['8.0Hz'], '6H', 2.82, 2.82), ('m', [], '2H', 2.72, 2.59), ('d', ['6.9Hz'], '3H', 1.56, 1.56)] | 18 | 9 | 18 |
10.1039_c6cc02865a | N(C(=O)C(C)N1C(=O)CCc2ccccc21)(C)C | 18 | 18 | [0.16182962 0.09970703 0.25544778 0.16572266] | [0.14802163 0.18056642 0.84836274 0.26718752] | 13C NMR | 101 MHz | CDCl3 | 170.72, 170.05, 138.16, 128.17, 127.66, 126.94, 123.53, 116.38, 50.22, 36.92, 36.52, 32.27, 25.66, 15.57 | null | [(170.72, None, None), (170.05, None, None), (138.16, None, None), (128.17, None, None), (127.66, None, None), (126.94, None, None), (123.53, None, None), (116.38, None, None), (50.22, None, None), (36.92, None, None), (36.52, None, None), (32.27, None, None), (25.66, None, None), (15.57, None, None)] | 14 | 13 | 14 |
10.1039_c6cc02865a | C1CCC(C2Cc3c(cccc3)N(CC(N(C)C)=O)C2=O)CC1 | 18 | 18 | [0.15685874 0.30039065 0.2546193 0.3699219 ] | [0.14912627 0.3855469 0.84836274 0.4917969 ] | 1H NMR | 400 MHz | CDCl3 | 7.18 (d, J = 7.5 Hz, 1H), 7.14 (d, J = 7.4 Hz, 1H), 6.97 (t, J = 7.3 Hz, 1H), 6.71 (d, J = 8.0 Hz, 1H), 4.79 (d, J = 16.4 Hz, 1H), 4.57 (d, J = 16.4 Hz, 1H), 3.12 (s, 3H), 2.99 (s, 3H), 2.95-2.92 (m, 1H), 2.91-2.83 (m, 2H), 2.44 (dd, J = 12.5, 6.9 Hz, 1H), 1.75 (d, J = 11.8 Hz, 2H), 1.65 (dd, J = 29.1, 11.1 Hz, 4H), 1.... | null | [('d', ['7.5Hz'], '1H', 7.18, 7.18), ('d', ['7.4Hz'], '1H', 7.14, 7.14), ('t', ['7.3Hz'], '1H', 6.97, 6.97), ('d', ['8.0Hz'], '1H', 6.71, 6.71), ('d', ['16.4Hz'], '1H', 4.79, 4.79), ('d', ['16.4Hz'], '1H', 4.57, 4.57), ('s', [], '3H', 3.12, 3.12), ('s', [], '3H', 2.99, 2.99), ('m', [], '1H', 2.95, 2.92), ('m', [], '2H'... | 26 | 12 | 26 |
10.1039_c6cc02865a | C1CCC(C2Cc3c(cccc3)N(CC(N(C)C)=O)C2=O)CC1 | 18 | 18 | [0.15685874 0.30039065 0.2546193 0.3699219 ] | [0.14912627 0.3855469 0.84836274 0.4917969 ] | 13C NMR | 101 MHz | CDCl3 | 172.59, 167.08, 139.89, 128.09, 127.43, 126.00, 122.93, 114.66, 46.47, 44.80, 36.53, 36.03, 35.99, 31.34, 29.66, 27.68, 26.48, 26.41, 26.35 | null | [(172.59, None, None), (167.08, None, None), (139.89, None, None), (128.09, None, None), (127.43, None, None), (126.0, None, None), (122.93, None, None), (114.66, None, None), (46.47, None, None), (44.8, None, None), (36.53, None, None), (36.03, None, None), (35.99, None, None), (31.34, None, None), (29.66, None, None)... | 19 | 16 | 19 |
10.1039_c6cc02865a | O=C1CCc2ccccc2N1 | 19 | 19 | [0.15796338 0.60351566 0.2430206 0.64648438] | [0.14802163 0.66718754 0.85167668 0.73593756] | 1H NMR | 400 MHz | CDCl3 | 8.54 (br s, 1H), 7.17 (t, J = 7.7 Hz, 2H), 7.04 (t, J = 7.0 Hz, 1H), 6.79 (d, J = 7.7 Hz, 1H), 2.99-2.95 (m, 2H), 2.66-2.63 (m, 2H) | null | [('brs', [], '1H', 8.54, 8.54), ('t', ['7.7Hz'], '2H', 7.17, 7.17), ('t', ['7.0Hz'], '1H', 7.04, 7.04), ('d', ['7.7Hz'], '1H', 6.79, 6.79), ('m', [], '2H', 2.99, 2.95), ('m', [], '2H', 2.66, 2.63)] | 9 | 7 | 9 |
10.1039_c6cc02865a | O=C1CCc2ccccc2N1 | 19 | 19 | [0.15796338 0.60351566 0.2430206 0.64648438] | [0.14802163 0.66718754 0.85167668 0.73593756] | 13C NMR | 101 MHz | CDCl3 | 171.98, 137.37, 128.11, 127.67, 123.81, 123.24, 115.53, 30.87, 25.48 | null | [(171.98, None, None), (137.37, None, None), (128.11, None, None), (127.67, None, None), (123.81, None, None), (123.24, None, None), (115.53, None, None), (30.87, None, None), (25.48, None, None)] | 9 | 9 | 9 |
10.1002_anie.201505173 | CC(C)(C)OC(=O)N1C2(C(=O)c3c1cccc3)CCCC2 | 0 | 0 | [0.55909928 0.67578133 0.64200373 0.72421881] | [0.14457721 0.75625002 0.85330888 0.87656256] | 13C NMR | 100 MHz | CDCl3 | 204.5, 150.9, 136.9, 124.2, 123.0, 122.0, 117.1, 82.8, 75.8, 35.4, 28.7, 26.6 | null | [(204.5, None, None), (150.9, None, None), (136.9, None, None), (124.2, None, None), (123.0, None, None), (122.0, None, None), (117.1, None, None), (82.8, None, None), (75.8, None, None), (35.4, None, None), (28.7, None, None), (26.6, None, None)] | 17 | 13 | 12 |
10.1002_anie.201505173 | CC(C)(C)OC(=O)N1C2(C(=O)c3c1ccc(Br)c3)CCCC2 | 1 | 1 | [0.14685203 0.19726564 0.25098806 0.24531251] | [0.14508272 0.26796877 0.85330888 0.38632815] | 1H NMR | 400 MHz | CDCl3 | 8.05 (s, 1H), 7.80 (d, J = 2.4 Hz, 1H), 7.70-7.67 (m, 1H), 2.28-2.18 (m, 2H), 2.07-1.89 (m, 6H), 1.61 (s, 9H) | null | [('s', [], '1H', 8.05, 8.05), ('d', ['2.4Hz'], '1H', 7.8, 7.8), ('m', [], '1H', 7.7, 7.67), ('m', [], '2H', 2.28, 2.18), ('m', [], '6H', 2.07, 1.89), ('s', [], '9H', 1.61, 1.61)] | 20 | 6 | 20 |
10.1002_anie.201505173 | CC(C)(C)OC(=O)N1C2(C(=O)c3c1ccc(Br)c3)CCCC2 | 1 | 1 | [0.14685203 0.19726564 0.25098806 0.24531251] | [0.14508272 0.26796877 0.85330888 0.38632815] | 13C NMR | 100 MHz | CDCl3 | 202.9, 151.7, 150.5, 139.2, 126.5, 123.5, 118.7, 115.6, 83.1, 76.1, 35.3, 28.5, 27.9, 26.3 | null | [(202.9, None, None), (151.7, None, None), (150.5, None, None), (139.2, None, None), (126.5, None, None), (123.5, None, None), (118.7, None, None), (115.6, None, None), (83.1, None, None), (76.1, None, None), (35.3, None, None), (28.5, None, None), (27.9, None, None), (26.3, None, None)] | 17 | 13 | 14 |
10.1002_anie.201505173 | COC(=O)N1c2ccccc2C(=O)C12CCCC2 | 1 | 1 | [0.61369488 0.42265628 0.69659932 0.48750005] | [0.14356618 0.52812503 0.85431985 0.75468753] | 1H NMR | 400 MHz | CDCl3 | 8.13 (s, 1H), 7.73 (d, J = 7.5 Hz, 1H), 7.66-7.59 (m, 1H), 7.19-7.11 (m, 1H), 3.92 (d, J = 2.7 Hz, 3H), 2.28-2.12 (m, 2H), 2.08-1.88 (m, 6H) | null | [('s', [], '1H', 8.13, 8.13), ('d', ['7.5Hz'], '1H', 7.73, 7.73), ('m', [], '1H', 7.66, 7.59), ('m', [], '1H', 7.19, 7.11), ('d', ['2.7Hz'], '3H', 3.92, 3.92), ('m', [], '2H', 2.28, 2.12), ('m', [], '6H', 2.08, 1.88)] | 15 | 7 | 15 |
10.1002_anie.201505173 | COC(=O)N1c2ccccc2C(=O)C12CCCC2 | 1 | 1 | [0.61369488 0.42265628 0.69659932 0.48750005] | [0.14356618 0.52812503 0.85431985 0.75468753] | 13C NMR | 100 MHz | CDCl3 | 204.0, 152.3, 137.0, 124.3, 123.4, 122.2, 117.0, 76.0, 52.9, 35.9, 27.0 | null | [(204.0, None, None), (152.3, None, None), (137.0, None, None), (124.3, None, None), (123.4, None, None), (122.2, None, None), (117.0, None, None), (76.0, None, None), (52.9, None, None), (35.9, None, None), (27.0, None, None)] | 14 | 12 | 11 |
10.1002_anie.201505173 | CN1c2ccccc2C(=O)C12CCCC2 | 1 | 2 | [0.58538604 0.77187502 0.66829048 0.82031258] | [0.3859605 0.04731446 0.84724267 0.06059571] | 13C NMR | 100 MHz | CDCl3 | 206.0, 160.1, 137.2, 124.8, 118.8, 116.6, 108.1, 76.7, 33.9, 27.8, 26.7 | null | [(206.0, None, None), (160.1, None, None), (137.2, None, None), (124.8, None, None), (118.8, None, None), (116.6, None, None), (108.1, None, None), (76.7, None, None), (33.9, None, None), (27.8, None, None), (26.7, None, None)] | 13 | 11 | 11 |
10.1002_anie.201505173 | CC(C)(C)OC(=O)N1C2(C(=O)c3c1cccc3)Cc1c(cccc1)C2 | 2 | 2 | [0.60156255 0.32363283 0.71277579 0.37128907] | [0.14457721 0.40898441 0.85431985 0.61523441] | 1H NMR | 400 MHz | CDCl3 | 8.30 (d, J = 8.4 Hz, 1H), 7.77 (d, J = 7.6 Hz, 1H), 7.70-7.63 (m, 1H), 7.23-7.14 (m, 5H), 3.55-3.41 (m, 4H), 1.19 (s, 9H) | null | [('d', ['8.4Hz'], '1H', 8.3, 8.3), ('d', ['7.6Hz'], '1H', 7.77, 7.77), ('m', [], '1H', 7.7, 7.63), ('m', [], '5H', 7.23, 7.14), ('m', [], '4H', 3.55, 3.41), ('s', [], '9H', 1.19, 1.19)] | 21 | 8 | 21 |
10.1002_anie.201505173 | CC(C)(C)OC(=O)N1C2(C(=O)c3c1cccc3)Cc1c(cccc1)C2 | 2 | 2 | [0.60156255 0.32363283 0.71277579 0.37128907] | [0.14457721 0.40898441 0.85431985 0.61523441] | 13C NMR | 100 MHz | CDCl3 | 203.0, 153.3, 150.8, 140.9, 137.3, 126.8, 124.3, 124.0, 123.2, 121.8, 116.7, 82.6, 73.0, 44.2, 27.7 | null | [(203.0, None, None), (153.3, None, None), (150.8, None, None), (140.9, None, None), (137.3, None, None), (126.8, None, None), (124.3, None, None), (124.0, None, None), (123.2, None, None), (121.8, None, None), (116.7, None, None), (82.6, None, None), (73.0, None, None), (44.2, None, None), (27.7, None, None)] | 21 | 15 | 15 |
10.1002_anie.201505173 | C(CC1(O)c2ccccc2N(C(OC(C)(C)C)=O)C12CCCC2)#N | 3 | 3 | [0.14634651 0.57695316 0.23177851 0.62539068] | [0.14432446 0.65937505 0.85431985 0.79531252] | 1H NMR | 400 MHz | CDCl3 | 7.68 (d, J = 8.2 Hz, 1H), 7.52 (d, J = 7.4 Hz, 1H), 7.31-7.27 (m, 1H), 7.08-7.02 (m, 1H), 2.88 (d, J = 16.5 Hz, 1H), 2.76 (d, J = 16.5 Hz, 1H), 2.55 (s, 1H), 2.28-2.16 (m, 2H), 2.07-1.90 (m, 2H), 1.86-1.74 (m, 1H), 1.70-1.61 (m, 2H), 1.59 (s, 9H) | null | [('d', ['8.2Hz'], '1H', 7.68, 7.68), ('d', ['7.4Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.31, 7.27), ('m', [], '1H', 7.08, 7.02), ('d', ['16.5Hz'], '1H', 2.88, 2.88), ('d', ['16.5Hz'], '1H', 2.76, 2.76), ('s', [], '1H', 2.55, 2.55), ('m', [], '2H', 2.28, 2.16), ('m', [], '2H', 2.07, 1.9), ('m', [], '1H', 1.86, 1.74), ... | 24 | 9 | 23 |
10.1002_anie.201505173 | C(CC1(O)c2ccccc2N(C(OC(C)(C)C)=O)C12CCCC2)#N | 3 | 3 | [0.14634651 0.57695316 0.23177851 0.62539068] | [0.14432446 0.65937505 0.85431985 0.79531252] | 13C NMR | 100 MHz | CDCl3 | 152.2, 142.0, 131.7, 130.3, 123.1, 122.9, 117.2, 116.3, 82.2, 81.8, 79.8, 32.3, 28.7, 26.5, 26.0, 25.7 | null | [(152.2, None, None), (142.0, None, None), (131.7, None, None), (130.3, None, None), (123.1, None, None), (122.9, None, None), (117.2, None, None), (116.3, None, None), (82.2, None, None), (81.8, None, None), (79.8, None, None), (32.3, None, None), (28.7, None, None), (26.5, None, None), (26.0, None, None), (25.7, None... | 19 | 15 | 16 |
10.1002_anie.201505173 | C(CC1(O)c2cc(Br)ccc2N(C(OC(C)(C)C)=O)C12CCCC2)#N | 4 | 4 | [0.14634651 0.68007814 0.25174633 0.73398444] | [0.14508272 0.76601564 0.85330888 0.86875006] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.57 (m, 2H), 7.39 (dd, J = 8.5 Hz, 2.08, 1H), 2.87 (d, J = 16.5 Hz, 1H), 2.77 (d, J = 16.9 Hz, 1H), 2.45 (s, 1H), 2.28-2.16 (m, 2H), 2.07-1.90 (m, 3H), 1.86-1.77 (m, 1H), 1.70-1.62 (m,2H), 1.58 (s, 9H) | null | [('m', [], '2H', 7.62, 7.57), ('dd', "['8.5Hz', '2.08Hz']", '1H', 7.39, 7.39), ('d', ['16.5Hz'], '1H', 2.87, 2.87), ('d', ['16.9Hz'], '1H', 2.77, 2.77), ('s', [], '1H', 2.45, 2.45), ('m', [], '2H', 2.28, 2.16), ('m', [], '3H', 2.07, 1.9), ('m', [], '1H', 1.86, 1.77), ('m', [], '2H', 1.7, 1.62), ('s', [], '9H', 1.58, 1.... | 23 | 8 | 23 |
10.1002_anie.201505173 | CC(C)(C)OC(=O)N1c2c(cccc2)C(CC(OCC)=O)(O)C12Cc1ccccc1C2 | 5 | 5 | [0.14659928 0.49453127 0.25730699 0.5695313 ] | [0.1440717 0.6007813 0.85381442 0.75546881] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J=8.12, 1H), 7.35-7.27 (m, 2H), 7.23-7.11 (m, 4H), 7.04 (t, J = 7.4 Hz, 1H), 4.94 (s, 1H), 4.14-4.03 (m, 1H), 3.98-3.88 (m, 2H), 3.65 (d, J = 17.7 Hz, 1H), 3.54-3.44 (m, 1H), 3.26 (d, J = 17.3 Hz, 1H), 2.92 (d, J = 16.1 Hz, 1H), 2.77 (d, J = 16.0 Hz, 1H), 1.35 (s, 9H), 1.17 (t, J = 7.2 Hz, 3H) | null | [('d', "['8.12Hz']", '1H', 7.91, 7.91), ('m', [], '2H', 7.35, 7.27), ('m', [], '4H', 7.23, 7.11), ('t', ['7.4Hz'], '1H', 7.04, 7.04), ('s', [], '1H', 4.94, 4.94), ('m', [], '1H', 4.14, 4.03), ('m', [], '2H', 3.98, 3.88), ('d', ['17.7Hz'], '1H', 3.65, 3.65), ('m', [], '1H', 3.54, 3.44), ('d', ['17.3Hz'], '1H', 3.26, 3.2... | 29 | 12 | 29 |
10.1002_anie.201505173 | CC(C)(C)OC(=O)N1c2c(cccc2)C(CC(OCC)=O)(O)C12Cc1ccccc1C2 | 5 | 5 | [0.14659928 0.49453127 0.25730699 0.5695313 ] | [0.1440717 0.6007813 0.85381442 0.75546881] | 13C NMR | 100 MHz | CDCl3 | 173.1, 153.0, 142.6, 142.2, 140.7, 132.9, 129.7, 126.7, 126.3, 124.3, 124.0, 122.9, 122.7, 115.8, 81.8, 80.4, 80.0, 61.4, 40.3, 38.7, 37.6, 28.3, 14.0 | null | [(173.1, None, None), (153.0, None, None), (142.6, None, None), (142.2, None, None), (140.7, None, None), (132.9, None, None), (129.7, None, None), (126.7, None, None), (126.3, None, None), (124.3, None, None), (124.0, None, None), (122.9, None, None), (122.7, None, None), (115.8, None, None), (81.8, None, None), (80.4... | 25 | 19 | 23 |
10.1002_anie.201505173 | COC(=O)N1c2ccccc2C(O)(CC(=O)OC(C)(C)C)C12CCCC2 | 6 | 6 | [0.1469784 0.10644532 0.23746555 0.19316407] | [0.14356618 0.22265627 0.85330888 0.36015628] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 6.8, 1H), 7.26-7.18 (m, 2H), 6.98 (t, J = 7.4 Hz, 1H), 5.20 (s, 1H), 3.83 (s, 3H), 2.72 (d, J = 15.6 Hz, 1H), 2.54 (d, J = 15.6 Hz, 1H), 2.41-2.35 (m, 1H), 2.24-2.20(m, 1H), 2.01-1.93 (m, 1H), 1.89-1.72 (m, 2H), 1.70-1.55(m, 3H), 1.41 (s, 9H) | null | [('d', "['6.8Hz']", '1H', 7.66, 7.66), ('m', [], '2H', 7.26, 7.18), ('t', ['7.4Hz'], '1H', 6.98, 6.98), ('s', [], '1H', 5.2, 5.2), ('s', [], '3H', 3.83, 3.83), ('d', ['15.6Hz'], '1H', 2.72, 2.72), ('d', ['15.6Hz'], '1H', 2.54, 2.54), ('m', [], '1H', 2.41, 2.35), ('m', [], '1H', 2.24, 2.2), ('m', [], '1H', 2.01, 1.93), ... | 27 | 10 | 27 |
10.1002_anie.201505173 | COC(=O)N1c2ccccc2C(O)(CC(=O)OC(C)(C)C)C12CCCC2 | 6 | 6 | [0.1469784 0.10644532 0.23746555 0.19316407] | [0.14356618 0.22265627 0.85330888 0.36015628] | 13C NMR | 100 MHz | CDCl3 | 173.1, 153.9, 141.1, 134.7, 128.8, 122.9, 122.8, 116.0, 82.5, 82.4, 80.6, 52.3, 40.8, 33.4, 31.6, 28.0, 26.6, 26.3 | null | [(173.1, None, None), (153.9, None, None), (141.1, None, None), (134.7, None, None), (128.8, None, None), (122.9, None, None), (122.8, None, None), (116.0, None, None), (82.5, None, None), (82.4, None, None), (80.6, None, None), (52.3, None, None), (40.8, None, None), (33.4, None, None), (31.6, None, None), (28.0, None... | 20 | 16 | 18 |
10.1002_anie.201505173 | CN1c2ccccc2C(O)(CC(=O)OC(C)(C)C)C12CCCC2 | 6 | 6 | [0.14647289 0.37832033 0.23114662 0.46250002] | [0.14356618 0.49375002 0.85482539 0.61250005] | 1H NMR | 400 MHz | CDCl3 | 7.15-7.08 (m, 2H), 6.65 (t, J = 7.3 Hz, 1H), 6.36 (d, J = 7.7 Hz, 1H), 5.07 (s, 1H), 2.67 (s, 2H), 2.65 (s, 3H), 2.31-2.24 (m, 1H), 1.82-1.64 (m, 7H), 1.43 (s, 9H) | null | [('m', [], '2H', 7.15, 7.08), ('t', ['7.3Hz'], '1H', 6.65, 6.65), ('d', ['7.7Hz'], '1H', 6.36, 6.36), ('s', [], '1H', 5.07, 5.07), ('s', [], '2H', 2.67, 2.67), ('s', [], '3H', 2.65, 2.65), ('m', [], '1H', 2.31, 2.24), ('m', [], '7H', 1.82, 1.64), ('s', [], '9H', 1.43, 1.43)] | 27 | 10 | 27 |
10.1002_anie.201505173 | CN1c2ccccc2C(O)(CC(=O)OC(C)(C)C)C12CCCC2 | 6 | 6 | [0.14647289 0.37832033 0.23114662 0.46250002] | [0.14356618 0.49375002 0.85482539 0.61250005] | 13C NMR | 100 MHz | CDCl3 | 173.6, 150.4, 133.3, 128.8, 122.8, 117.6, 106.8, 83.9, 82.0, 81.0, 40.4, 29.7, 29.3, 28.2, 26.2, 25.9 | null | [(173.6, None, None), (150.4, None, None), (133.3, None, None), (128.8, None, None), (122.8, None, None), (117.6, None, None), (106.8, None, None), (83.9, None, None), (82.0, None, None), (81.0, None, None), (40.4, None, None), (29.7, None, None), (29.3, None, None), (28.2, None, None), (26.2, None, None), (25.9, None,... | 19 | 15 | 16 |
10.1002_anie.201505173 | C(N1c2ccccc2C(O)(c2ccccc2)C12CCCC2)(OC(C)(C)C)=O | 7 | 7 | [0.55505516 0.1888672 0.64200373 0.2513672 ] | [0.14482997 0.29765626 0.85431985 0.50390629] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 8.1 Hz, 1H), 7.60-7.59 (m, 2H), 7.39-7.28 (m, 4H), 7.19 (d, J = 7.4 Hz, 1H), 7.04 (t, J = 7.4 Hz, 1H), 2.58-2.52 (m, 1H), 2.43-2.37 (m, 1H), 2.07 (s, 1H), 1.95-1.69 (m, 3H), 1.64 (s, 9H), 1.56-1.49 (m, 1H), 1.38-1.35 (m, 1H), 0.18-0.02 (m, 1H) | null | [('d', ['8.1Hz'], '1H', 7.92, 7.92), ('m', [], '2H', 7.6, 7.59), ('m', [], '4H', 7.39, 7.28), ('d', ['7.4Hz'], '1H', 7.19, 7.19), ('t', ['7.4Hz'], '1H', 7.04, 7.04), ('m', [], '1H', 2.58, 2.52), ('m', [], '1H', 2.43, 2.37), ('s', [], '1H', 2.07, 2.07), ('m', [], '3H', 1.95, 1.69), ('s', [], '9H', 1.64, 1.64), ('m', [],... | 27 | 11 | 27 |
10.1002_anie.201505173 | C(N1c2ccccc2C(O)(c2ccccc2)C12CCCC2)(OC(C)(C)C)=O | 7 | 7 | [0.55505516 0.1888672 0.64200373 0.2513672 ] | [0.14482997 0.29765626 0.85431985 0.50390629] | 13C NMR | 100 MHz | CDCl3 | 152.4, 143.8, 138.6, 134.6, 129.6, 128.5, 127.8, 127.6, 124.7, 122.6, 116.3, 84.2, 82.8, 81.7, 35.5, 28.9, 28.7, 25.7, 25.2 | null | [(152.4, None, None), (143.8, None, None), (138.6, None, None), (134.6, None, None), (129.6, None, None), (128.5, None, None), (127.8, None, None), (127.6, None, None), (124.7, None, None), (122.6, None, None), (116.3, None, None), (84.2, None, None), (82.8, None, None), (81.7, None, None), (35.5, None, None), (28.9, N... | 23 | 17 | 19 |
10.1002_anie.201505173 | CCCCC1(O)c2ccccc2N(C(OC(C)(C)C)=O)C12CCCC2 | 7 | 7 | [0.14634651 0.53984378 0.22798715 0.61015628] | [0.14457721 0.64531253 0.85533092 0.78125008] | 1H NMR | 400 MHz | CDCl3 | 7.67 (d, J = 8.1 Hz, 1H), 7.29-7.17 (m, 2H), 7.02-6.96 (m, 1H), 2.36-2.26 (m, 1H), 2.21-2.12 (m, 1H), 2.07-1.63 (m, 8H), 1.59 (s, 9H), 1.36-1.20 (m, 4H), 0.86 (t, J = 6.9 Hz, 3H) | null | [('d', ['8.1Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.29, 7.17), ('m', [], '1H', 7.02, 6.96), ('m', [], '1H', 2.36, 2.26), ('m', [], '1H', 2.21, 2.12), ('m', [], '8H', 2.07, 1.63), ('s', [], '9H', 1.59, 1.59), ('m', [], '4H', 1.36, 1.2), ('t', ['6.9Hz'], '3H', 0.86, 0.86)] | 31 | 12 | 30 |
10.1002_anie.201505173 | CCCCC1(O)c2ccccc2N(C(OC(C)(C)C)=O)C12CCCC2 | 7 | 7 | [0.14634651 0.53984378 0.22798715 0.61015628] | [0.14457721 0.64531253 0.85533092 0.78125008] | 13C NMR | 100 MHz | CDCl3 | 152.5, 142.1, 135.0, 128.6, 123.0, 122.2, 115.9, 82.4, 82.3, 81.3, 36.2, 33.5, 30.8, 28.6, 26.4, 26.0, 25.8, 23.3, 14.0 | null | [(152.5, None, None), (142.1, None, None), (135.0, None, None), (128.6, None, None), (123.0, None, None), (122.2, None, None), (115.9, None, None), (82.4, None, None), (82.3, None, None), (81.3, None, None), (36.2, None, None), (33.5, None, None), (30.8, None, None), (28.6, None, None), (26.4, None, None), (26.0, None,... | 21 | 17 | 19 |
10.1002_anie.201505173 | CC(C)(C)OC(=O)N1c2ccccc2C(O)(CCO)C12CCCC2 | 8 | 8 | [0.54898899 0.12167969 0.63998164 0.18066408] | [0.14457721 0.21914064 0.85431985 0.40898441] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 7.9 Hz, 1H), 7.34 (d, J=7.28 Hz, 1H), 7.20 (t, J = 7.6 Hz, 1H), 7.00 (t, J = 7.2 Hz, 1H), 3.82-3.76 (m, 3H), 2.92 (s, 1H), 2.31-1.83 (m, 10H), 1.58 (s, 9H) | null | [('d', ['7.9Hz'], '1H', 7.65, 7.65), ('d', ['7.28Hz'], '1H', 7.34, 7.34), ('t', ['7.6Hz'], '1H', 7.2, 7.2), ('t', ['7.2Hz'], '1H', 7.0, 7.0), ('m', [], '3H', 3.82, 3.76), ('s', [], '1H', 2.92, 2.92), ('m', [], '10H', 2.31, 1.83), ('s', [], '9H', 1.58, 1.58)] | 27 | 11 | 27 |
10.1002_anie.201505173 | CC(C)(C)OC(=O)N1c2ccccc2C(O)(CCO)C12CCCC2 | 8 | 8 | [0.54898899 0.12167969 0.63998164 0.18066408] | [0.14457721 0.21914064 0.85431985 0.40898441] | 13C NMR | 100 MHz | CDCl3 | 152.7, 141.9, 134.9, 128.7, 123.3, 122.5, 116.2, 83.3, 82.8, 81.6, 59.8, 35.7, 33.4, 30.8, 28.7, 26.6, 26.1 | null | [(152.7, None, None), (141.9, None, None), (134.9, None, None), (128.7, None, None), (123.3, None, None), (122.5, None, None), (116.2, None, None), (83.3, None, None), (82.8, None, None), (81.6, None, None), (59.8, None, None), (35.7, None, None), (33.4, None, None), (30.8, None, None), (28.7, None, None), (26.6, None,... | 19 | 15 | 17 |
10.1002_anie.201505173 | C(/C([H])=C1\C2=CC=CC=C2N(C(OC(C)(C)C)=O)C12CCCC2)(OCC)=O | 9 | 10 | [0.14659928 0.81250008 0.22697611 0.87031255] | [0.37787227 0.04726563 0.84522063 0.06054688] | 1H NMR | 400 MHz | CDCl3 | 8.93(d, J=7.96 Hz, 1H), 7.94 (d, J = 8.0 Hz, 1H), 7.36 (t, J = 7.4 Hz, 1H), 7.05 (t, J = 7.2 Hz, 1H), 5.76 (s, 1H), 4.23 (q, J = 7.1 Hz, 2H), 2.60-2.55 (m, 2H), 2.18-2.145 (m, 2H), 1.94-1.89 (m, 4H), 1.61 (s, 9H), 1.34 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.96Hz'], '1H', 8.93, 8.93), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('t', ['7.4Hz'], '1H', 7.36, 7.36), ('t', ['7.2Hz'], '1H', 7.05, 7.05), ('s', [], '1H', 5.76, 5.76), ('q', ['7.1Hz'], '2H', 4.23, 4.23), ('m', [], '2H', 2.6, 2.55), ('m', [], '2H', 2.18, 2.15), ('m', [], '4H', 1.94, 1.89), ('s', [], '9H', 1.61, 1... | 27 | 10 | 27 |
10.1002_anie.201505173 | C(/C([H])=C1\C2=CC=CC=C2N(C(OC(C)(C)C)=O)C12CCCC2)(OCC)=O | 9 | 10 | [0.14659928 0.81250008 0.22697611 0.87031255] | [0.37787227 0.04726563 0.84522063 0.06054688] | 13C NMR | 100 MHz | CDCl3 | 166.8, 165.7, 151.2, 146.9, 132.8, 128.8, 123.9, 122.5, 115.5, 107.8, 82.3, 78.4, 60.3, 41.3, 28.7, 26.6, 14.5 | null | [(166.8, None, None), (165.7, None, None), (151.2, None, None), (146.9, None, None), (132.8, None, None), (128.8, None, None), (123.9, None, None), (122.5, None, None), (115.5, None, None), (107.8, None, None), (82.3, None, None), (78.4, None, None), (60.3, None, None), (41.3, None, None), (28.7, None, None), (26.6, No... | 21 | 17 | 17 |
10.1002_anie.201505173 | CCOC(=O)CC12CCCCC1=Nc1ccccc12 | 12 | 12 | [0.14659928 0.22460939 0.24113053 0.26679688] | [0.14457721 0.2964844 0.85431985 0.4683594 ] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 7.6 Hz, 1H), 7.35-7.29 (m, 2H), 7.16 (t, J = 7.4 Hz, 1H), 3.82 (q, J = 7.1 Hz, 2H), 2.93 (d, J = 12.9 Hz, 1H), 2.85 (s, 2H), 2.69-2.61 (td, J = 13.2, 5.64 Hz, 1H), 2.45 (d, J = 13.6 Hz, 1H), 2.2-2.19 (m, 1H), 1.76-1.7 (m, 2H), 1.50-1.40 (m, 1H), 1.16-1.08 (td, J = 13.1, 5.1 Hz, 1H), 0.91 (t, J = 7.1 Hz, 3H... | null | [('d', ['7.6Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.35, 7.29), ('t', ['7.4Hz'], '1H', 7.16, 7.16), ('q', ['7.1Hz'], '2H', 3.82, 3.82), ('d', ['12.9Hz'], '1H', 2.93, 2.93), ('s', [], '2H', 2.85, 2.85), ('td', ['13.2Hz', '5.64Hz'], '1H', 2.69, 2.61), ('d', ['13.6Hz'], '1H', 2.45, 2.45), ('m', [], '1H', 2.2, 2.19), ('m... | 19 | 11 | 19 |
10.1002_anie.201505173 | CCOC(=O)CC12CCCCC1=Nc1ccccc12 | 12 | 12 | [0.14659928 0.22460939 0.24113053 0.26679688] | [0.14457721 0.2964844 0.85431985 0.4683594 ] | 13C NMR | 100 MHz | CDCl3 | 187.8 (C), 169.8 (C), 154.9 (C), 143.4 (C), 128.1 (CH), 124.9 (CH), 122.2 (CH), 120.4 (CH), 60.5 (CH2), 55.6 (C), 38.4 (CH2), 38.3 (CH2), 29.9 (CH2), 29.1 (CH2), 21.3 (CH2), 13.8 (CH3) | null | [(187.8, None, None), (169.8, None, None), (154.9, None, None), (143.4, None, None), (128.1, None, None), (124.9, None, None), (122.2, None, None), (120.4, None, None), (60.5, None, None), (55.6, None, None), (38.4, None, None), (38.3, None, None), (29.9, None, None), (29.1, None, None), (21.3, None, None), (13.8, None... | 16 | 16 | 16 |
10.1002_anie.201505173 | C(CC12CCCCC1=Nc1ccccc12)#N | 12 | 12 | [0.14659928 0.50390629 0.22090994 0.54765628] | [0.14457721 0.57500003 0.85431985 0.71406255] | 1H NMR | 400 MHz | CDCl3 | 7.63-7.57 (m, 2H), 7.39 (t, J = 7.5 Hz, 1H), 7.27-7.23 (m, 1H), 3.02-2.93 (m, 2H), 2.61 (d, J = 13.8 Hz, 1H), 2.52-2.44 (td, J = 13.4, 5.7 Hz, 1H), 2.30-2.14 (m, 2H), 1.82-1.63 (m, 2H), 1.50-1.20 (m, 1H), 1.30-1.18 (m, 1H) | null | [('m', [], '2H', 7.63, 7.57), ('t', ['7.5Hz'], '1H', 7.39, 7.39), ('m', [], '1H', 7.27, 7.23), ('m', [], '2H', 3.02, 2.93), ('d', ['13.8Hz'], '1H', 2.61, 2.61), ('td', ['13.4Hz', '5.7Hz'], '1H', 2.52, 2.44), ('m', [], '2H', 2.3, 2.14), ('m', [], '2H', 1.82, 1.63), ('m', [], '1H', 1.5, 1.2), ('m', [], '1H', 1.3, 1.18)] | 14 | 9 | 14 |
10.1002_anie.201505173 | C(CC12CCCCC1=Nc1ccccc12)#N | 12 | 12 | [0.14659928 0.50390629 0.22090994 0.54765628] | [0.14457721 0.57500003 0.85431985 0.71406255] | 13C NMR | 100 MHz | CDCl3 | 185.0 (C), 154.3 (C), 142.2 (C), 129.0 (CH), 125.8 (CH), 122.2 (CH), 120.9 (CH), 116.4 (C), 53.4 (C), 35.8 (CH2), 29.7 (CH2), 28.6 (CH2), 22.0 (CH2), 21.1 (CH2) | null | [(185.0, None, None), (154.3, None, None), (142.2, None, None), (129.0, None, None), (125.8, None, None), (122.2, None, None), (120.9, None, None), (116.4, None, None), (53.4, None, None), (35.8, None, None), (29.7, None, None), (28.6, None, None), (22.0, None, None), (21.1, None, None)] | 14 | 14 | 14 |
10.1002_anie.201505173 | c1(C23CCCCC2=Nc2ccccc23)ccccc1 | 12 | 12 | [0.14634651 0.76171883 0.22217373 0.8039063 ] | [0.14457721 0.83125005 0.85330888 0.88281258] | 1H NMR | 400 MHz | mixed | 7.66 (d, J = 7.7 Hz,1H), 7.34-7.10 (m, 8H), 3.16 (d, J = 14.0 Hz, 1H), 2.97 (d, J = 12.4 Hz, 1H), 2.59 (td, J = 13.0, 6.2 Hz, 1H), 1.87-1.72 (m,1H), 1.60-1.52 (m, 3H), 1.34-1.29 (td, J = 13.2 Hz, 3.1, 1H) | null | [('d', ['7.7Hz'], '1H', 7.66, 7.66), ('m', [], '8H', 7.34, 7.1), ('d', ['14.0Hz'], '1H', 3.16, 3.16), ('d', ['12.4Hz'], '1H', 2.97, 2.97), ('td', ['13.0Hz', '6.2Hz'], '1H', 2.59, 2.59), ('m', [], '1H', 1.87, 1.72), ('m', [], '3H', 1.6, 1.52), ('td', "['13.2Hz', '3.1Hz']", '1H', 1.34, 1.29)] | 17 | 11 | 17 |
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