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_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3cccc(Cl)c3)c3cccc(Cl)c3)C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O | 4 | 4 | [0.15105939 0.20078125 0.33001091 0.31445312] | [0.34575201 0.20117189 0.84836274 0.32460939] | 1H NMR | 500 MHz | CDCl3 | 8.17 (s, 1H), 7.87 (d, J = 11.3 Hz, 1H), 7.79 (t, J = 9.3 Hz, 1H), 7.66 (d, J = 7.5 Hz, 1H), 7.57 (d, J = 1.0 Hz, 2H), 7.48-7.35 (m, 4H), 7.33 (td, J = 7.9, 3.8 Hz, 1H), 7.25-7.17 (m, 2H), 7.11 (t, J = 7.6 Hz, 1H), 6.74 (d, J = 7.7 Hz, 1H), 5.20 (s, 1H), 1.33 (s, 18H) | null | [('s', [], '1H', 8.17, 8.17), ('d', ['11.3Hz'], '1H', 7.87, 7.87), ('t', ['9.3Hz'], '1H', 7.79, 7.79), ('d', ['7.5Hz'], '1H', 7.66, 7.66), ('d', ['1.0Hz'], '2H', 7.57, 7.57), ('m', [], '4H', 7.48, 7.35), ('td', ['7.9Hz', '3.8Hz'], '1H', 7.33, 7.33), ('m', [], '2H', 7.25, 7.17), ('t', ['7.6Hz'], '1H', 7.11, 7.11), ('d',... | 34 | 12 | 34 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3cccc(Cl)c3)c3cccc(Cl)c3)C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O | 4 | 4 | [0.15105939 0.20078125 0.33001091 0.31445312] | [0.34575201 0.20117189 0.84836274 0.32460939] | 13C NMR | 126 MHz | CDCl3 | 174.82, 153.60 (d, J = 2.5 Hz), 140.95 (d, J = 6.4 Hz), 135.71 (d, J = 1.9 Hz), 134.41, 134.28, 133.11 (d, J = 9.7 Hz), 132.21 (d, J = 2.6 Hz), 132.18 (d, J = 2.6 Hz), 132.04 (d, J = 9.6 Hz), 131.95 (d, J = 78.4 Hz), 131.43 (d, J = 8.5 Hz), 131.18 (d, J = 81.5 Hz), 130.06 (d, J = 8.8 Hz), 129.33 (d, J = 9.5 Hz), 129.23... | null | [(174.82, None, None), (153.6, 'd', 2.5), (140.95, 'd', 6.4), (135.71, 'd', 1.9), (134.41, None, None), (134.28, None, None), (133.11, 'd', 9.7), (132.21, 'd', 2.6), (132.18, 'd', 2.6), (132.04, 'd', 9.6), (131.95, 'd', 78.4), (131.43, 'd', 8.5), (131.18, 'd', 81.5), (130.06, 'd', 8.8), (129.33, 'd', 9.5), (129.23, 'd'... | 34 | 20 | 26 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3cccc(Cl)c3)c3cccc(Cl)c3)C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O | 4 | 4 | [0.15105939 0.20078125 0.33001091 0.31445312] | [0.34575201 0.20117189 0.84836274 0.32460939] | 31P NMR | 202 MHz | CDCl3 | 26.87 | null | [(26.87, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccc(C)cc3)c3ccc(C)cc3)C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O | 4 | 4 | [0.15105939 0.61796878 0.34989441 0.72578129] | [0.36563551 0.61484381 0.84836274 0.73828132] | 1H NMR | 500 MHz | CDCl3 | 8.71 (s, 1H), 7.65 (dd, J = 10.4, 8.3 Hz, 2H), 7.55 (d, J = 0.8 Hz, 2H), 7.51 (d, J = 7.3 Hz, 1H), 7.41 (dd, J = 10.8, 8.1 Hz, 2H), 7.14 (t, J = 7.6 Hz, 3H), 7.05-6.97 (m, 3H), 6.66 (d, J = 7.7 Hz, 1H), 5.16 (s, 1H), 2.36 (s, 3H), 2.24 (s, 3H), 1.30 (s, 18H) | null | [('s', [], '1H', 8.71, 8.71), ('dd', ['10.4Hz', '8.3Hz'], '2H', 7.65, 7.65), ('d', ['0.8Hz'], '2H', 7.55, 7.55), ('d', ['7.3Hz'], '1H', 7.51, 7.51), ('dd', ['10.8Hz', '8.1Hz'], '2H', 7.41, 7.41), ('t', ['7.6Hz'], '3H', 7.14, 7.14), ('m', [], '3H', 7.05, 6.97), ('d', ['7.7Hz'], '1H', 6.66, 6.66), ('s', [], '1H', 5.16, 5... | 40 | 11 | 40 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccc(C)cc3)c3ccc(C)cc3)C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O | 4 | 4 | [0.15105939 0.61796878 0.34989441 0.72578129] | [0.36563551 0.61484381 0.84836274 0.73828132] | 13C NMR | 126 MHz | CDCl3 | 175.15, 153.24 (d, J = 2.4 Hz), 142.10 (d, J = 2.7 Hz), 142.04 (d, J = 2.6 Hz), 141.18 (d, J = 5.9 Hz), 135.08 (d, J = 1.6 Hz), 133.36 (d, J = 9.0 Hz), 132.30 (d, J = 9.2 Hz), 128.52 (d, J = 2.1 Hz), 128.48 (d, J = 1.8 Hz), 127.13 (d, J = 95.2 Hz), 126.78, 126.33 (d, J = 94.5 Hz), 125.68 (d, J = 4.5 Hz), 123.05 (d, J =... | null | [(175.15, None, None), (153.24, 'd', 2.4), (142.1, 'd', 2.7), (142.04, 'd', 2.6), (141.18, 'd', 5.9), (135.08, 'd', 1.6), (133.36, 'd', 9.0), (132.3, 'd', 9.2), (128.52, 'd', 2.1), (128.48, 'd', 1.8), (127.13, 'd', 95.2), (126.78, None, None), (126.33, 'd', 94.5), (125.68, 'd', 4.5), (123.05, 'd', 5.1), (121.77, 'd', 1... | 36 | 19 | 22 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccc(C)cc3)c3ccc(C)cc3)C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O | 4 | 4 | [0.15105939 0.61796878 0.34989441 0.72578129] | [0.36563551 0.61484381 0.84836274 0.73828132] | 31P NMR | 202 MHz | CDCl3 | 29.32 | null | [(29.32, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | C(C)(C)(C)c1cc([C@]2(P(=O)(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O | 5 | 5 | [0.15133554 0.20429688 0.35044673 0.31289064] | [0.36729248 0.20117189 0.84781045 0.32539063] | 1H NMR | 500 MHz | CDCl3 | 8.16 (s, 1H), 7.61 (d, J = 1.6 Hz, 2H), 7.39 (d, J = 7.5 Hz, 1H), 7.33 (d, J = 11.2 Hz, 2H), 7.20 (t, J = 7.7 Hz, 1H), 7.09 (s, 1H), 7.06-7.01 (m, 3H), 7.00 (s, 1H), 6.70 (d, J = 7.7 Hz, 1H), 5.16 (s, 1H), 2.25 (s, 6H), 2.15 (s, 6H), 1.32 (s, 18H) | null | [('s', [], '1H', 8.16, 8.16), ('d', ['1.6Hz'], '2H', 7.61, 7.61), ('d', ['7.5Hz'], '1H', 7.39, 7.39), ('d', ['11.2Hz'], '2H', 7.33, 7.33), ('t', ['7.7Hz'], '1H', 7.2, 7.2), ('s', [], '1H', 7.09, 7.09), ('m', [], '3H', 7.06, 7.01), ('s', [], '1H', 7.0, 7.0), ('d', ['7.7Hz'], '1H', 6.7, 6.7), ('s', [], '1H', 5.16, 5.16),... | 44 | 11 | 44 |
10.1039_d0qo01638a | C(C)(C)(C)c1cc([C@]2(P(=O)(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O | 5 | 5 | [0.15133554 0.20429688 0.35044673 0.31289064] | [0.36729248 0.20117189 0.84781045 0.32539063] | 13C NMR | 126 MHz | CDCl3 | 174.88, 153.30 (d, J = 2.4 Hz), 141.42 (d, J = 5.9 Hz), 137.23 (d, J = 9.2 Hz), 137.13 (d, J = 9.2 Hz), 135.20 (d, J = 1.7 Hz), 133.48 (d, J = 2.9 Hz), 133.38 (d, J = 2.9 Hz), 130.99 (d, J = 8.6 Hz), 130.07 (d, J = 97.4 Hz), 130.02 (d, J = 9.0 Hz), 128.86 (d, J = 98.4 Hz), 128.64 (d, J = 2.9 Hz), 128.52 (d, J = 1.8 Hz)... | null | [(174.88, None, None), (153.3, 'd', 2.4), (141.42, 'd', 5.9), (137.23, 'd', 9.2), (137.13, 'd', 9.2), (135.2, 'd', 1.7), (133.48, 'd', 2.9), (133.38, 'd', 2.9), (130.99, 'd', 8.6), (130.07, 'd', 97.4), (130.02, 'd', 9.0), (128.86, 'd', 98.4), (128.64, 'd', 2.9), (128.52, 'd', 1.8), (126.53, 'd', 3.7), (125.73, 'd', 4.5... | 38 | 19 | 24 |
10.1039_d0qo01638a | C(C)(C)(C)c1cc([C@]2(P(=O)(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O | 5 | 5 | [0.15133554 0.20429688 0.35044673 0.31289064] | [0.36729248 0.20117189 0.84781045 0.32539063] | 31P NMR | 202 MHz | CDCl3 | 29.76 | null | [(29.76, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)ccc(P(=O)(c2ccc(C(C)(C)C)cc2)[C@@]2(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)Nc3ccccc32)cc1 | 5 | 5 | [0.15105939 0.58984379 0.36315008 0.69765626] | [0.38110047 0.58593754 0.84725811 0.71015629] | 1H NMR | 500 MHz | CDCl3 | 7.76 (s, 1H), 7.71 (dd, J = 10.1, 8.6 Hz, 2H), 7.52 (dd, J = 10.8, 8.5 Hz, 2H), 7.48 (d, J = 1.0 Hz, 2H), 7.44 (d, J = 6.9 Hz, 1H), 7.39 (dd, J = 8.4, 2.8 Hz, 2H), 7.28 (dd, J = 8.4, 2.6 Hz, 2H), 7.17 (t, J = 7.7 Hz, 1H), 7.01 (t, J = 7.6 Hz, 1H), 6.69 (d, J = 7.7 Hz, 1H), 5.14 (s, 1H), 1.31 (s, 9H), 1.27 (s, 18H), 1.2... | null | [('s', [], '1H', 7.76, 7.76), ('dd', ['10.1Hz', '8.6Hz'], '2H', 7.71, 7.71), ('dd', ['10.8Hz', '8.5Hz'], '2H', 7.52, 7.52), ('d', ['1.0Hz'], '2H', 7.48, 7.48), ('d', ['6.9Hz'], '1H', 7.44, 7.44), ('dd', ['8.4Hz', '2.8Hz'], '2H', 7.39, 7.39), ('dd', ['8.4Hz', '2.6Hz'], '2H', 7.28, 7.28), ('t', ['7.7Hz'], '1H', 7.17, 7.1... | 52 | 11 | 52 |
10.1039_d0qo01638a | c1(C(C)(C)C)ccc(P(=O)(c2ccc(C(C)(C)C)cc2)[C@@]2(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)Nc3ccccc32)cc1 | 5 | 5 | [0.15105939 0.58984379 0.36315008 0.69765626] | [0.38110047 0.58593754 0.84725811 0.71015629] | 13C NMR | 126 MHz | CDCl3 | 174.84, 155.13 (d, J = 2.8 Hz), 154.96 (d, J = 2.7 Hz), 153.29 (d, J = 2.7 Hz), 141.11, 134.95 (d, J = 2.0 Hz), 133.37 (d, J = 8.8 Hz), 132.32 (d, J = 9.2 Hz), 128.65, 128.45 (d, J = 1.7 Hz), 127.14 (d, J = 90.0 Hz), 126.56 (d, J = 4.0 Hz), 126.33 (d, J = 92.0 Hz), 125.81 (d, J = 4.6 Hz), 124.80 (d, J = 2.8 Hz), 124.70... | null | [(174.84, None, None), (155.13, 'd', 2.8), (154.96, 'd', 2.7), (153.29, 'd', 2.7), (141.11, None, None), (134.95, 'd', 2.0), (133.37, 'd', 8.8), (132.32, 'd', 9.2), (128.65, None, None), (128.45, 'd', 1.7), (127.14, 'd', 90.0), (126.56, 'd', 4.0), (126.33, 'd', 92.0), (125.81, 'd', 4.6), (124.8, 'd', 2.8), (124.7, 'd',... | 42 | 20 | 26 |
10.1039_d0qo01638a | c1(C(C)(C)C)ccc(P(=O)(c2ccc(C(C)(C)C)cc2)[C@@]2(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)Nc3ccccc32)cc1 | 5 | 5 | [0.15105939 0.58984379 0.36315008 0.69765626] | [0.38110047 0.58593754 0.84725811 0.71015629] | 31P NMR | 202 MHz | CDCl3 | 28.97 | null | [(28.97, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(-c2ccc(P(=O)(c3ccc(-c4ccccc4)cc3)[C@@]3(c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)C(=O)Nc4ccccc43)cc2)ccccc1 | 6 | 6 | [0.15133554 0.20488282 0.36287391 0.31308596] | [0.38110047 0.20117189 0.84836274 0.32539063] | 1H NMR | 500 MHz | CDCl3 | 8.15 (s, 1H), 7.95 (dd, J = 10.5, 8.4 Hz, 2H), 7.70-7.55 (m, 9H), 7.52-7.42 (m, 6H), 7.42-7.37 (m, 3H), 7.34 (t, J = 7.3 Hz, 1H), 7.19 (t, J = 7.7 Hz, 1H), 7.07 (t, J = 7.6 Hz, 1H), 6.71 (d, J = 7.7 Hz, 1H), 5.16 (s, 1H), 1.30 (s, 18H) | null | [('s', [], '1H', 8.15, 8.15), ('dd', ['10.5Hz', '8.4Hz'], '2H', 7.95, 7.95), ('m', [], '9H', 7.7, 7.55), ('m', [], '6H', 7.52, 7.42), ('m', [], '3H', 7.42, 7.37), ('t', ['7.3Hz'], '1H', 7.34, 7.34), ('t', ['7.7Hz'], '1H', 7.19, 7.19), ('t', ['7.6Hz'], '1H', 7.07, 7.07), ('d', ['7.7Hz'], '1H', 6.71, 6.71), ('s', [], '1H... | 44 | 13 | 44 |
10.1039_d0qo01638a | c1(-c2ccc(P(=O)(c3ccc(-c4ccccc4)cc3)[C@@]3(c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)C(=O)Nc4ccccc43)cc2)ccccc1 | 6 | 6 | [0.15133554 0.20488282 0.36287391 0.31308596] | [0.38110047 0.20117189 0.84836274 0.32539063] | 13C NMR | 126 MHz | CDCl3 | 175.18, 153.36 (d, J = 2.5 Hz), 144.49 (d, J = 2.7 Hz), 144.30 (d, J = 2.8 Hz), 141.52 (d, J = 5.3 Hz), 139.95, 139.66, 135.26 (d, J = 1.4 Hz), 133.87 (d, J = 9.0 Hz), 132.82 (d, J = 9.1 Hz), 128.85 (d, J = 59.3 Hz), 128.83, 128.73, 128.65, 128.45 (d, J = 2.3 Hz), 128.05 (d, J = 62.7 Hz), 128.00, 127.92, 127.19, 127.06... | null | [(175.18, None, None), (153.36, 'd', 2.5), (144.49, 'd', 2.7), (144.3, 'd', 2.8), (141.52, 'd', 5.3), (139.95, None, None), (139.66, None, None), (135.26, 'd', 1.4), (133.87, 'd', 9.0), (132.82, 'd', 9.1), (128.85, 'd', 59.3), (128.83, None, None), (128.73, None, None), (128.65, None, None), (128.45, 'd', 2.3), (128.05... | 46 | 22 | 30 |
10.1039_d0qo01638a | c1(-c2ccc(P(=O)(c3ccc(-c4ccccc4)cc3)[C@@]3(c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)C(=O)Nc4ccccc43)cc2)ccccc1 | 6 | 6 | [0.15133554 0.20488282 0.36287391 0.31308596] | [0.38110047 0.20117189 0.84836274 0.32539063] | 31P NMR | 202 MHz | CDCl3 | 28.98 | null | [(28.98, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | O(c1ccc(P(=O)(c2ccc(OC(F)(F)F)cc2)[C@@]2(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)Nc3ccccc32)cc1)C(F)(F)F | 6 | 6 | [0.15078323 0.58984379 0.38496669 0.69765626] | [0.40264093 0.58593754 0.84891508 0.71093757] | 1H NMR | 500 MHz | CDCl3 | 7.80 (s, 1H), 7.74-7.61 (m, 3H), 7.56 (d, J = 1.8 Hz, 2H), 7.41-7.34 (m, 1H), 7.34-7.28 (m, 1H), 7.26-7.15 (m, 4H), 7.10 (t, J = 7.9 Hz, 2H), 6.72 (d, J = 7.8 Hz, 1H), 5.18 (s, 1H), 1.32 (s, 18H) | null | [('s', [], '1H', 7.8, 7.8), ('m', [], '3H', 7.74, 7.61), ('d', ['1.8Hz'], '2H', 7.56, 7.56), ('m', [], '1H', 7.41, 7.34), ('m', [], '1H', 7.34, 7.28), ('m', [], '4H', 7.26, 7.15), ('t', ['7.9Hz'], '2H', 7.1, 7.1), ('d', ['7.8Hz'], '1H', 6.72, 6.72), ('s', [], '1H', 5.18, 5.18), ('s', [], '18H', 1.32, 1.32)] | 34 | 10 | 34 |
10.1039_d0qo01638a | O(c1ccc(P(=O)(c2ccc(OC(F)(F)F)cc2)[C@@]2(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)Nc3ccccc32)cc1)C(F)(F)F | 6 | 6 | [0.15078323 0.58984379 0.38496669 0.69765626] | [0.40264093 0.58593754 0.84891508 0.71093757] | 13C NMR | 126 MHz | CDCl3 | 174.76, 153.56 (d, J = 2.5 Hz), 152.06 (dd, J = 3.6, 1.9 Hz), 151.96 (dd, J = 3.2, 1.6 Hz), 140.69 (d, J = 6.3 Hz), 135.68 (d, J = 1.8 Hz), 135.47 (d, J = 10.0 Hz), 134.21 (d, J = 10.0 Hz), 129.01 (d, J = 1.8 Hz), 128.54 (d, J = 2.9 Hz), 128.41 (d, J = 59.0 Hz), 127.61 (d, J = 62.4 Hz), 126.12 (d, J = 4.4 Hz), 125.38, ... | null | [(174.76, None, None), (153.56, 'd', 2.5), (152.06, 'dd', [3.6, 1.9]), (151.96, 'dd', [3.2, 1.6]), (140.69, 'd', 6.3), (135.68, 'd', 1.8), (135.47, 'd', 10.0), (134.21, 'd', 10.0), (129.01, 'd', 1.8), (128.54, 'd', 2.9), (128.41, 'd', 59.0), (127.61, 'd', 62.4), (126.12, 'd', 4.4), (125.38, None, None), (125.34, None, ... | 36 | 19 | 24 |
10.1039_d0qo01638a | O(c1ccc(P(=O)(c2ccc(OC(F)(F)F)cc2)[C@@]2(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)Nc3ccccc32)cc1)C(F)(F)F | 6 | 6 | [0.15078323 0.58984379 0.38496669 0.69765626] | [0.40264093 0.58593754 0.84891508 0.71093757] | 31P NMR | 202 MHz | CDCl3 | 27.36 | null | [(27.36, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | O(c1ccc(P(=O)(c2ccc(OC(F)(F)F)cc2)[C@@]2(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)Nc3ccccc32)cc1)C(F)(F)F | 6 | 6 | [0.15078323 0.58984379 0.38496669 0.69765626] | [0.40264093 0.58593754 0.84891508 0.71093757] | 19F NMR | 471 MHz | CDCl3 | -57.60,-57.63 | null | [(-57.6, None, None), (-57.63, None, None)] | 6 | 1 | 2 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3c(C)cccc32)cc(C(C)(C)C)c1O | 8 | 8 | [0.15105939 0.20234376 0.3018426 0.31640625] | [0.31813604 0.20156251 0.84836274 0.32421875] | 1H NMR | 500 MHz | CDCl3 | 9.14 (s, 1H), 7.78 (t, J = 9.3 Hz, 2H), 7.58-7.46 (m, 5H), 7.36 (t, J = 7.0 Hz, 3H), 7.26-7.21 (m, 3H), 7.03 (d, J = 7.6 Hz, 1H), 6.95 (t, J = 7.6 Hz, 1H), 5.16 (s, 1H), 2.13 (s, 3H), 1.29 (s, 18H) | null | [('s', [], '1H', 9.14, 9.14), ('t', ['9.3Hz'], '2H', 7.78, 7.78), ('m', [], '5H', 7.58, 7.46), ('t', ['7.0Hz'], '3H', 7.36, 7.36), ('m', [], '3H', 7.26, 7.21), ('d', ['7.6Hz'], '1H', 7.03, 7.03), ('t', ['7.6Hz'], '1H', 6.95, 6.95), ('s', [], '1H', 5.16, 5.16), ('s', [], '3H', 2.13, 2.13), ('s', [], '18H', 1.29, 1.29)] | 38 | 11 | 38 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3c(C)cccc32)cc(C(C)(C)C)c1O | 8 | 8 | [0.15105939 0.20234376 0.3018426 0.31640625] | [0.31813604 0.20156251 0.84836274 0.32421875] | 13C NMR | 126 MHz | CDCl3 | 175.76, 153.41 (d, J = 2.6 Hz), 139.87 (d, J = 5.9 Hz), 135.22 (d, J = 1.9 Hz), 133.53 (d, J = 8.6 Hz), 132.41 (d, J = 8.8 Hz), 131.86 (d, J = 2.5 Hz), 131.77 (d, J = 2.4 Hz), 130.19 (d, J = 91.9 Hz), 129.90 (d, J = 1.6 Hz), 129.41 (d, J = 93.6 Hz), 127.76, 127.66, 127.57, 125.99 (d, J = 3.7 Hz), 125.77 (d, J = 4.6 Hz)... | null | [(175.76, None, None), (153.41, 'd', 2.6), (139.87, 'd', 5.9), (135.22, 'd', 1.9), (133.53, 'd', 8.6), (132.41, 'd', 8.8), (131.86, 'd', 2.5), (131.77, 'd', 2.4), (130.19, 'd', 91.9), (129.9, 'd', 1.6), (129.41, 'd', 93.6), (127.76, None, None), (127.66, None, None), (127.57, None, None), (125.99, 'd', 3.7), (125.77, '... | 35 | 19 | 23 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3c(C)cccc32)cc(C(C)(C)C)c1O | 8 | 8 | [0.15105939 0.20234376 0.3018426 0.31640625] | [0.31813604 0.20156251 0.84836274 0.32421875] | 31P NMR | 202 MHz | CDCl3 | 28.79 | null | [(28.79, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3c(F)cccc32)cc(C(C)(C)C)c1O | 8 | 8 | [0.15105939 0.55625002 0.30129029 0.67500004] | [0.31785987 0.55937503 0.84615348 0.68281254] | 1H NMR | 500 MHz | CDCl3 | 8.40-8.09 (m, 1H), 7.92-7.79 (m, 2H), 7.58-7.47 (m, 5H), 7.40-7.35 (m, 4H), 7.28-7.26 (m, 1H), 7.26-7.23 (m, 1H), 7.04-6.96 (m, 2H), 5.17 (s, 1H), 1.29 (s, 18H) | null | [('m', [], '1H', 8.4, 8.09), ('m', [], '2H', 7.92, 7.79), ('m', [], '5H', 7.58, 7.47), ('m', [], '4H', 7.4, 7.35), ('m', [], '1H', 7.28, 7.26), ('m', [], '1H', 7.26, 7.23), ('m', [], '2H', 7.04, 6.96), ('s', [], '1H', 5.17, 5.17), ('s', [], '18H', 1.29, 1.29)] | 35 | 10 | 35 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3c(F)cccc32)cc(C(C)(C)C)c1O | 8 | 8 | [0.15105939 0.55625002 0.30129029 0.67500004] | [0.31785987 0.55937503 0.84615348 0.68281254] | 13C NMR | 126 MHz | CDCl3 | 174.90, 153.43 (d, J = 2.4 Hz), 146.71 (d, J = 244.6 Hz), 135.38 (d, J = 1.8 Hz), 133.46 (d, J = 8.8 Hz), 132.11 (d, J = 9.0 Hz), 131.93 (d, J = 1.2 Hz), 129.90 (d, J = 76.6 Hz), 129.38 (d, J = 3.6 Hz), 129.11 (d, J = 79.5 Hz), 128.52 (dd, J = 12.7, 6.1 Hz), 127.83, 127.73, 125.48 (d, J = 4.7 Hz), 124.34 (d, J = 5.7 Hz... | null | [(174.9, None, None), (153.43, 'd', 2.4), (146.71, 'd', 244.6), (135.38, 'd', 1.8), (133.46, 'd', 8.8), (132.11, 'd', 9.0), (131.93, 'd', 1.2), (129.9, 'd', 76.6), (129.38, 'd', 3.6), (129.11, 'd', 79.5), (128.52, 'dd', [12.7, 6.1]), (127.83, None, None), (127.73, None, None), (125.48, 'd', 4.7), (124.34, 'd', 5.7), (1... | 34 | 18 | 22 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3c(F)cccc32)cc(C(C)(C)C)c1O | 8 | 8 | [0.15105939 0.55625002 0.30129029 0.67500004] | [0.31785987 0.55937503 0.84615348 0.68281254] | 31P NMR | 202 MHz | CDCl3 | 28.63 | null | [(28.63, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3c(F)cccc32)cc(C(C)(C)C)c1O | 8 | 8 | [0.15105939 0.55625002 0.30129029 0.67500004] | [0.31785987 0.55937503 0.84615348 0.68281254] | 19F NMR | 471 MHz | CDCl3 | -134.37 | null | [(-134.37, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3cc(Cl)ccc32)cc(C(C)(C)C)c1O | 11 | 11 | [0.15133554 0.09663087 0.30819428 0.20527344] | [0.32476386 0.09414063 0.84725811 0.21816408] | 1H NMR | 600 MHz | CDCl3 | 8.01 (s, 1H), 7.83 (dd, J = 10.3, 8.4 Hz, 2H), 7.58 (dd, J = 10.7, 7.4 Hz, 2H), 7.51 (t, J = 7.4 Hz, 1H), 7.46 (d, J = 1.4 Hz, 2H), 7.45-7.36 (m, 4H), 7.30 (td, J = 7.7, 3.1 Hz, 2H), 7.01 (dd, J = 8.2, 1.7 Hz, 1H), 6.70 (d, J = 1.5 Hz, 1H), 5.17 (s, 1H), 1.29 (s, 18H) | null | [('s', [], '1H', 8.01, 8.01), ('dd', ['10.3Hz', '8.4Hz'], '2H', 7.83, 7.83), ('dd', ['10.7Hz', '7.4Hz'], '2H', 7.58, 7.58), ('t', ['7.4Hz'], '1H', 7.51, 7.51), ('d', ['1.4Hz'], '2H', 7.46, 7.46), ('m', [], '4H', 7.45, 7.36), ('td', ['7.7Hz', '3.1Hz'], '2H', 7.3, 7.3), ('dd', ['8.2Hz', '1.7Hz'], '1H', 7.01, 7.01), ('d',... | 35 | 10 | 35 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3cc(Cl)ccc32)cc(C(C)(C)C)c1O | 11 | 11 | [0.15133554 0.09663087 0.30819428 0.20527344] | [0.32476386 0.09414063 0.84725811 0.21816408] | 13C NMR | 126 MHz | DMSO-d6 | 174.44, 152.88 (d, J = 2.3 Hz), 142.82 (d, J = 5.9 Hz), 135.34, 133.76 (d, J = 2.4 Hz), 132.81 (d, J = 8.7 Hz), 132.81 (d, J = 8.9 Hz), 131.41, 129.77 (d, J = 97.4 Hz), 129.33 (d, J = 100.1 Hz), 128.62 (d, J = 3.0 Hz), 127.38 (d, J = 5.1 Hz), 127.29 (d, J = 5.3 Hz), 124.87 (d, J = 4.8 Hz), 124.73 (d, J = 4.1 Hz), 122.5... | null | [(174.44, None, None), (152.88, 'd', 2.3), (142.82, 'd', 5.9), (135.34, None, None), (133.76, 'd', 2.4), (132.81, 'd', 8.7), (132.81, 'd', 8.9), (131.41, None, None), (129.77, 'd', 97.4), (129.33, 'd', 100.1), (128.62, 'd', 3.0), (127.38, 'd', 5.1), (127.29, 'd', 5.3), (124.87, 'd', 4.8), (124.73, 'd', 4.1), (122.5, 'd... | 34 | 18 | 21 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3cc(Cl)ccc32)cc(C(C)(C)C)c1O | 11 | 11 | [0.15133554 0.09663087 0.30819428 0.20527344] | [0.32476386 0.09414063 0.84725811 0.21816408] | 31P NMR | 243 MHz | CDCl3 | 28.95 | null | [(28.95, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(OC)cc32)cc(C(C)(C)C)c1O | 12 | 12 | [0.15078323 0.42656253 0.31868836 0.53437504] | [0.14636467 0.42265628 0.84946742 0.74218757] | 1H NMR | 500 MHz | CDCl3 | 8.21 (s, 1H), 7.83 (dd, J = 10.7, 7.7 Hz, 2H), 7.61-7.52 (m, 4H), 7.49 (td, J = 7.5, 1.0 Hz, 1H), 7.38 (td, J = 7.7, 3.0 Hz, 3H), 7.24 (dd, J = 7.6, 3.1 Hz, 2H), 7.09 (s, 1H), 6.79-6.72 (m, 1H), 6.59 (d, J = 8.5 Hz, 1H), 5.17 (s, 1H), 3.70 (s, 3H), 1.30 (s, 18H) | null | [('s', [], '1H', 8.21, 8.21), ('dd', ['10.7Hz', '7.7Hz'], '2H', 7.83, 7.83), ('m', [], '4H', 7.61, 7.52), ('td', ['7.5Hz', '1.0Hz'], '1H', 7.49, 7.49), ('td', ['7.7Hz', '3.0Hz'], '3H', 7.38, 7.38), ('dd', ['7.6Hz', '3.1Hz'], '2H', 7.24, 7.24), ('s', [], '1H', 7.09, 7.09), ('m', [], '1H', 6.79, 6.72), ('d', ['8.5Hz'], '... | 38 | 11 | 38 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(OC)cc32)cc(C(C)(C)C)c1O | 12 | 12 | [0.15078323 0.42656253 0.31868836 0.53437504] | [0.14636467 0.42265628 0.84946742 0.74218757] | 13C NMR | 126 MHz | CDCl3 | 175.07, 154.95 (d, J = 2.3 Hz), 153.37 (d, J = 2.5 Hz), 135.21 (d, J = 1.8 Hz), 134.80 (d, J = 6.2 Hz), 133.45 (d, J = 8.6 Hz), 132.34 (d, J = 9.0 Hz), 131.86 (d, J = 2.6 Hz), 131.77 (d, J = 2.6 Hz), 130.12 (d, J = 82.6 Hz), 129.34 (d, J = 84.2 Hz), 127.82 (d, J = 6.7 Hz), 127.73 (d, J = 6.7 Hz), 127.30 (d, J = 4.2 Hz)... | null | [(175.07, None, None), (154.95, 'd', 2.3), (153.37, 'd', 2.5), (135.21, 'd', 1.8), (134.8, 'd', 6.2), (133.45, 'd', 8.6), (132.34, 'd', 9.0), (131.86, 'd', 2.6), (131.77, 'd', 2.6), (130.12, 'd', 82.6), (129.34, 'd', 84.2), (127.82, 'd', 6.7), (127.73, 'd', 6.7), (127.3, 'd', 4.2), (125.65, 'd', 4.7), (122.64, 'd', 5.2... | 35 | 19 | 23 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(OC)cc32)cc(C(C)(C)C)c1O | 12 | 12 | [0.15078323 0.42656253 0.31868836 0.53437504] | [0.14636467 0.42265628 0.84946742 0.74218757] | 31P NMR | 243 MHz | CDCl3 | 28.78 | null | [(28.78, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(F)cc32)cc(C(C)(C)C)c1O | 13 | 13 | [0.15133554 0.09746094 0.30156646 0.2046875 ] | [0.14526003 0.09472657 0.84891508 0.41171877] | 1H NMR | 500 MHz | DMSO-d6 | 10.83 (s, 1H), 7.88-7.80 (m, 2H), 7.61-7.54 (m, 1H), 7.53-7.48 (m, 1H), 7.48-7.40 (m, 4H), 7.40-7.34 (m, 4H), 7.20 (d, J = 8.9 Hz, 1H), 7.11-7.03 (m, 1H), 7.00 (s, 1H), 6.71 (dd, J = 8.6, 4.6 Hz, 1H), 1.21 (s, 18H) | null | [('s', [], '1H', 10.83, 10.83), ('m', [], '2H', 7.88, 7.8), ('m', [], '1H', 7.61, 7.54), ('m', [], '1H', 7.53, 7.48), ('m', [], '4H', 7.48, 7.4), ('m', [], '4H', 7.4, 7.34), ('d', ['8.9Hz'], '1H', 7.2, 7.2), ('m', [], '1H', 7.11, 7.03), ('s', [], '1H', 7.0, 7.0), ('dd', ['8.6Hz', '4.6Hz'], '1H', 6.71, 6.71), ('s', [], ... | 35 | 10 | 35 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(F)cc32)cc(C(C)(C)C)c1O | 13 | 13 | [0.15133554 0.09746094 0.30156646 0.2046875 ] | [0.14526003 0.09472657 0.84891508 0.41171877] | 13C NMR | 126 MHz | DMSO-d6 | 174.80, 158.08 (dd, J = 239.6, 2.3 Hz), 153.16 (d, J = 2.3 Hz), 137.49 (d, J = 5.4 Hz), 135.41, 133.18 (d, J = 8.8 Hz), 131.99 (d, J = 9.0 Hz), 131.70, 131.68 (d, J = 4.6 Hz), 130.00 (d, J = 97.7 Hz), 129.16 (d, J = 100.8 Hz), 128.20 (dd, J = 8.2, 4.1 Hz), 127.68, 127.58, 125.15 (d, J = 4.9 Hz), 123.01 (d, J = 5.1 Hz),... | null | [(174.8, None, None), (158.08, 'dd', [239.6, 2.3]), (153.16, 'd', 2.3), (137.49, 'd', 5.4), (135.41, None, None), (133.18, 'd', 8.8), (131.99, 'd', 9.0), (131.7, None, None), (131.68, 'd', 4.6), (130.0, 'd', 97.7), (129.16, 'd', 100.8), (128.2, 'dd', [8.2, 4.1]), (127.68, None, None), (127.58, None, None), (125.15, 'd'... | 34 | 18 | 22 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(F)cc32)cc(C(C)(C)C)c1O | 13 | 13 | [0.15133554 0.09746094 0.30156646 0.2046875 ] | [0.14526003 0.09472657 0.84891508 0.41171877] | 31P NMR | 243 MHz | CDCl3 | 28.96 | null | [(28.96, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(F)cc32)cc(C(C)(C)C)c1O | 13 | 13 | [0.15133554 0.09746094 0.30156646 0.2046875 ] | [0.14526003 0.09472657 0.84891508 0.41171877] | 19F NMR | 565 MHz | CDCl3 | -119.86 | null | [(-119.86, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(Cl)cc32)cc(C(C)(C)C)c1O | 13 | 13 | [0.15105939 0.48203127 0.30874659 0.58984379] | [0.14636467 0.47890626 0.84946742 0.76953132] | 1H NMR | 600 MHz | CDCl3 | 7.90-7.81 (m, 3H), 7.58 (dd, J = 11.0, 8.0 Hz, 2H), 7.51 (t, J = 7.4 Hz, 1H), 7.49-7.37 (m, 6H), 7.29 (td, J = 7.5, 2.7 Hz, 2H), 7.17 (d, J = 8.3 Hz, 1H), 6.61 (d, J = 8.3 Hz, 1H), 5.18 (s, 1H), 1.30 (s, 18H) | null | [('m', [], '3H', 7.9, 7.81), ('dd', ['11.0Hz', '8.0Hz'], '2H', 7.58, 7.58), ('t', ['7.4Hz'], '1H', 7.51, 7.51), ('m', [], '6H', 7.49, 7.37), ('td', ['7.5Hz', '2.7Hz'], '2H', 7.29, 7.29), ('d', ['8.3Hz'], '1H', 7.17, 7.17), ('d', ['8.3Hz'], '1H', 6.61, 6.61), ('s', [], '1H', 5.18, 5.18), ('s', [], '18H', 1.3, 1.3)] | 35 | 10 | 35 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(Cl)cc32)cc(C(C)(C)C)c1O | 13 | 13 | [0.15105939 0.48203127 0.30874659 0.58984379] | [0.14636467 0.47890626 0.84946742 0.76953132] | 13C NMR | 126 MHz | CDCl3 | 174.65, 153.52 (d, J = 2.4 Hz), 139.58 (d, J = 6.1 Hz), 135.49 (d, J = 1.8 Hz), 133.37 (d, J = 8.7 Hz), 132.46 (d, J = 9.0 Hz), 132.10 (d, J = 2.7 Hz), 132.02 (d, J = 2.6 Hz), 129.77 (d, J = 90.9 Hz), 128.97 (d, J = 94.7 Hz), 128.73 (d, J = 3.1 Hz), 128.61, 128.31 (d, J = 4.2 Hz), 127.96, 127.86, 127.32 (d, J = 2.7 Hz)... | null | [(174.65, None, None), (153.52, 'd', 2.4), (139.58, 'd', 6.1), (135.49, 'd', 1.8), (133.37, 'd', 8.7), (132.46, 'd', 9.0), (132.1, 'd', 2.7), (132.02, 'd', 2.6), (129.77, 'd', 90.9), (128.97, 'd', 94.7), (128.73, 'd', 3.1), (128.61, None, None), (128.31, 'd', 4.2), (127.96, None, None), (127.86, None, None), (127.32, '... | 34 | 18 | 22 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(Cl)cc32)cc(C(C)(C)C)c1O | 13 | 13 | [0.15105939 0.48203127 0.30874659 0.58984379] | [0.14636467 0.47890626 0.84946742 0.76953132] | 31P NMR | 243 MHz | CDCl3 | 29.09 | null | [(29.09, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(Br)cc32)cc(C(C)(C)C)c1O | 14 | 14 | [0.15188787 0.09687501 0.30929893 0.20507814] | [0.14691699 0.09414063 0.84836274 0.38476566] | 1H NMR | 500 MHz | CDCl3 | 8.59 (s, 1H), 7.78 (dd, J = 10.7, 8.1 Hz, 2H), 7.60 (dd, J = 11.2, 7.9 Hz, 2H), 7.53 (t, J = 7.3 Hz, 1H), 7.45 (d, J = 1.0 Hz, 2H), 7.40 (m, 4H), 7.32-7.27 (m, 3H), 6.56 (d, J = 8.2 Hz, 1H), 5.20 (s, 1H), 1.29 (s, 18H) | null | [('s', [], '1H', 8.59, 8.59), ('dd', ['10.7Hz', '8.1Hz'], '2H', 7.78, 7.78), ('dd', ['11.2Hz', '7.9Hz'], '2H', 7.6, 7.6), ('t', ['7.3Hz'], '1H', 7.53, 7.53), ('d', ['1.0Hz'], '2H', 7.45, 7.45), ('m', [], '4H', 7.4, 7.4), ('m', [], '3H', 7.32, 7.27), ('d', ['8.2Hz'], '1H', 6.56, 6.56), ('s', [], '1H', 5.2, 5.2), ('s', [... | 35 | 10 | 35 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(Br)cc32)cc(C(C)(C)C)c1O | 14 | 14 | [0.15188787 0.09687501 0.30929893 0.20507814] | [0.14691699 0.09414063 0.84836274 0.38476566] | 13C NMR | 126 MHz | DMSO-d6 | 173.82, 152.67 (d, J = 2.2 Hz), 140.49 (d, J = 6.0 Hz), 135.53 (d, J = 1.5 Hz), 132.53 (d, J = 8.7 Hz), 131.40 (d, J = 7.6 Hz), 131.25 (d, J = 10.5 Hz), 130.55 (d, J = 8.3 Hz), 130.37 (d, J = 9.2 Hz), 129.44 (d, J = 97.5 Hz), 128.55 (d, J = 96.9 Hz), 128.14, 127.07 (m), 124.54 (d, J = 4.9 Hz), 124.46 (d, J = 4.8 Hz), 1... | null | [(173.82, None, None), (152.67, 'd', 2.2), (140.49, 'd', 6.0), (135.53, 'd', 1.5), (132.53, 'd', 8.7), (131.4, 'd', 7.6), (131.25, 'd', 10.5), (130.55, 'd', 8.3), (130.37, 'd', 9.2), (129.44, 'd', 97.5), (128.55, 'd', 96.9), (128.14, None, None), (127.07, None, None), (124.54, 'd', 4.9), (124.46, 'd', 4.8), (122.31, 'd... | 34 | 18 | 21 |
10.1039_d0qo01638a | c1(C(C)(C)C)cc([C@@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccc(Br)cc32)cc(C(C)(C)C)c1O | 14 | 14 | [0.15188787 0.09687501 0.30929893 0.20507814] | [0.14691699 0.09414063 0.84836274 0.38476566] | 31P NMR | 243 MHz | CDCl3 | 29.10 | null | [(29.1, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | CC(C)c1cc([C@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccccc32)cc(C(C)C)c1O | 14 | 14 | [0.15078323 0.44921879 0.29493861 0.56640629] | [0.14526003 0.45156251 0.84891508 0.74218757] | 1H NMR | 500 MHz | DMSO-d6 | 10.73 (s, 1H), 8.09 (s, 1H), 7.88 (t, J = 8.5 Hz, 2H), 7.54 (t, J = 7.2 Hz, 1H), 7.51-7.41 (m, 4H), 7.38-7.27 (m, 6H), 7.21 (t, J = 7.6 Hz, 1H), 7.03 (t, J = 7.6 Hz, 1H), 6.70 (d, J = 7.7 Hz, 1H), 3.17 (hept, J = 6.7 Hz, 2H), 0.97 (t, J = 6.2 Hz, 12H) | null | [('s', [], '1H', 10.73, 10.73), ('s', [], '1H', 8.09, 8.09), ('t', ['8.5Hz'], '2H', 7.88, 7.88), ('t', ['7.2Hz'], '1H', 7.54, 7.54), ('m', [], '4H', 7.51, 7.41), ('m', [], '6H', 7.38, 7.27), ('t', ['7.6Hz'], '1H', 7.21, 7.21), ('t', ['7.6Hz'], '1H', 7.03, 7.03), ('d', ['7.7Hz'], '1H', 6.7, 6.7), ('hept', ['6.7Hz'], '2H... | 32 | 12 | 32 |
10.1039_d0qo01638a | CC(C)c1cc([C@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccccc32)cc(C(C)C)c1O | 14 | 14 | [0.15078323 0.44921879 0.29493861 0.56640629] | [0.14526003 0.45156251 0.84891508 0.74218757] | 13C NMR | 126 MHz | DMSO-d6 | 174.44, 149.97 (d, J = 1.6 Hz), 141.92 (d, J = 6.1 Hz), 134.67, 132.87 (d, J = 8.6 Hz), 131.88, 131.44 (d, J = 8.7 Hz), 130.86 (d, J = 76.6 Hz), 130.25 (d, J = 11.5 Hz), 130.08 (d, J = 79.0 Hz), 128.98 (d, J = 12.5 Hz), 128.74, 127.94 (d, J = 8.5 Hz), 127.85 (d, J = 8.0 Hz), 126.67 (d, J = 3.9 Hz), 124.64 (d, J = 5.0 H... | null | [(174.44, None, None), (149.97, 'd', 1.6), (141.92, 'd', 6.1), (134.67, None, None), (132.87, 'd', 8.6), (131.88, None, None), (131.44, 'd', 8.7), (130.86, 'd', 76.6), (130.25, 'd', 11.5), (130.08, 'd', 79.0), (128.98, 'd', 12.5), (128.74, None, None), (127.94, 'd', 8.5), (127.85, 'd', 8.0), (126.67, 'd', 3.9), (124.64... | 32 | 18 | 23 |
10.1039_d0qo01638a | CC(C)c1cc([C@]2(P(=O)(c3ccccc3)c3ccccc3)C(=O)Nc3ccccc32)cc(C(C)C)c1O | 14 | 14 | [0.15078323 0.44921879 0.29493861 0.56640629] | [0.14526003 0.45156251 0.84891508 0.74218757] | 31P NMR | 202 MHz | DMSO-d6 | 27.57 | null | [(27.57, None, None)] | 1 | 1 | 1 |
10.1039_d0qo01638a | O=C1Nc2ccccc2[C@@]1(c1ccc(O)cc1)P(=O)(c1ccccc1)c1ccccc1 | 15 | 15 | [0.15188787 0.09223634 0.27671208 0.19882813] | [0.14249844 0.09379883 0.84891508 0.35703127] | 1H NMR | 500 MHz | DMSO-d6 | 10.74 (s, 1H), 9.77 (s, 1H), 7.85-7.76 (m, 2H), 7.56-7.43 (m, 5H), 7.40 (td, J = 7.9, 3.2 Hz, 2H), 7.32-7.16 (m, 5H), 7.00 (t, J = 7.6, 0.7 Hz, 1H), 6.70-6.64 (m, 3H) | null | [('s', [], '1H', 10.74, 10.74), ('s', [], '1H', 9.77, 9.77), ('m', [], '2H', 7.85, 7.76), ('m', [], '5H', 7.56, 7.43), ('td', ['7.9Hz', '3.2Hz'], '2H', 7.4, 7.4), ('m', [], '5H', 7.32, 7.16), ('t', ['7.6Hz', '0.7Hz'], '1H', 7.0, 7.0), ('m', [], '3H', 6.7, 6.64)] | 20 | 11 | 20 |
10.1039_d0qo01638a | O=C1Nc2ccccc2[C@@]1(c1ccc(O)cc1)P(=O)(c1ccccc1)c1ccccc1 | 15 | 15 | [0.15188787 0.09223634 0.27671208 0.19882813] | [0.14249844 0.09379883 0.84891508 0.35703127] | 13C NMR | 126 MHz | DMSO-d6 | 174.96, 157.13, 142.04 (d, J = 6.0 Hz), 133.35 (d, J = 9.0 Hz), 132.93 (d, J = 1.7 Hz), 132.85 (d, J = 2.0 Hz), 131.92 (d, J = 8.9 Hz), 130.44 (d, J = 71.9 Hz), 129.65 (d, J = 73.8 Hz), 129.65 (d, J = 5.0 Hz), 129.55, 128.64 (d, J = 12.0 Hz), 128.52 (d, J = 11.8 Hz), 128.23 (d, J = 2.4 Hz), 127.18 (d, J = 3.8 Hz), 125.... | null | [(174.96, None, None), (157.13, None, None), (142.04, 'd', 6.0), (133.35, 'd', 9.0), (132.93, 'd', 1.7), (132.85, 'd', 2.0), (131.92, 'd', 8.9), (130.44, 'd', 71.9), (129.65, 'd', 73.8), (129.65, 'd', 5.0), (129.55, None, None), (128.64, 'd', 12.0), (128.52, 'd', 11.8), (128.23, 'd', 2.4), (127.18, 'd', 3.8), (125.21, ... | 26 | 16 | 20 |
10.1039_d0qo01638a | O=C1Nc2ccccc2[C@@]1(c1ccc(O)cc1)P(=O)(c1ccccc1)c1ccccc1 | 15 | 15 | [0.15188787 0.09223634 0.27671208 0.19882813] | [0.14249844 0.09379883 0.84891508 0.35703127] | 31P NMR | 243 MHz | DMSO-d6 | 28.29 | null | [(28.29, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(C)c1=O | 2 | 2 | [0.15078323 0.13203126 0.32200227 0.20390626] | [0.14691699 0.22226563 0.84836274 0.37539064] | 1H NMR | 400 MHz | CDCl3 | 7.85 (dd, J = 7.9, 1.6 Hz, 1H), 7.61-7.57 (m, 1H), 7.38-7.34 (m, 2H), 5.19-5.16 (m, 1H), 3.72 (s, 3H), 2.85 (s, 3H), 2.60-2.36 (m, 3H), 2.03-1.96 (m, 1H) | null | [('dd', ['7.9Hz', '1.6Hz'], '1H', 7.85, 7.85), ('m', [], '1H', 7.61, 7.57), ('m', [], '2H', 7.38, 7.34), ('m', [], '1H', 5.19, 5.16), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 2.85, 2.85), ('m', [], '3H', 2.6, 2.36), ('m', [], '1H', 2.03, 1.96)] | 15 | 9 | 15 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(C)c1=O | 2 | 2 | [0.15078323 0.13203126 0.32200227 0.20390626] | [0.14691699 0.22226563 0.84836274 0.37539064] | 13C NMR | 100 MHz | CDCl3 | 176.1, 157.1, 154.1, 133.2, 132.4, 130.8, 130.5, 124.0, 113.7, 60.9, 29.5, 29.0, 28.9, 24.0 | null | [(176.1, None, None), (157.1, None, None), (154.1, None, None), (133.2, None, None), (132.4, None, None), (130.8, None, None), (130.5, None, None), (124.0, None, None), (113.7, None, None), (60.9, None, None), (29.5, None, None), (29.0, None, None), (28.9, None, None), (24.0, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.3c03868 | CCn1c(=O)c(C2CCC(=O)N2C)nc2ccccc21 | 2 | 2 | [0.15078323 0.38789063 0.32255458 0.4683594 ] | [0.14802163 0.48046879 0.84946742 0.66171881] | 1H NMR | 400 MHz | CDCl3 | 7.84 (dd, J = 8.0, 1.6 Hz, 1H), 7.59-7.54 (m, 1H), 7.37-7.31 (m, 2H), 5.18-5.15 (m, 1H), 4.36-4.27 (m, 2H), 2.84 (s, 3H), 2.58-2.33 (m, 3H), 2.02-1.94 (m, 1H), 1.37 (t, J = 7.2 Hz, 3H) | null | [('dd', ['8.0Hz', '1.6Hz'], '1H', 7.84, 7.84), ('m', [], '1H', 7.59, 7.54), ('m', [], '2H', 7.37, 7.31), ('m', [], '1H', 5.18, 5.15), ('m', [], '2H', 4.36, 4.27), ('s', [], '3H', 2.84, 2.84), ('m', [], '3H', 2.58, 2.33), ('m', [], '1H', 2.02, 1.94), ('t', ['7.2Hz'], '3H', 1.37, 1.37)] | 17 | 10 | 17 |
10.1021_acs.orglett.3c03868 | CCn1c(=O)c(C2CCC(=O)N2C)nc2ccccc21 | 2 | 2 | [0.15078323 0.38789063 0.32255458 0.4683594 ] | [0.14802163 0.48046879 0.84946742 0.66171881] | 13C NMR | 100 MHz | CDCl3 | 176.0, 157.1, 153.6, 132.6, 132.1, 130.73, 130.69, 123.8, 113.6, 60.8, 37.3, 29.5, 28.9, 24.0, 12.5 | null | [(176.0, None, None), (157.1, None, None), (153.6, None, None), (132.6, None, None), (132.1, None, None), (130.73, None, None), (130.69, None, None), (123.8, None, None), (113.6, None, None), (60.8, None, None), (37.3, None, None), (29.5, None, None), (28.9, None, None), (24.0, None, None), (12.5, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03868 | CCCCn1c(=O)c(C2CCC(=O)N2C)nc2ccccc21 | 2 | 2 | [0.15105939 0.67148443 0.32338307 0.77695318] | [0.1474693 0.78906257 0.85001971 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.87 (m, 1H), 7.61-7.57 (m, 1H), 7.36 (t, J = 7.6 Hz, 2H), 5.20 (dd, J = 8.7, 2.9 Hz, 1H), 4.29-4.25 (m, 2H), 2.88 (s, 3H), 2.62-2.38 (m, 3H), 2.03-1.97 (m, 1H), 1.80-1.73 (m, 2H), 1.55-1.46 (m, 2H), 1.02 (t, J = 7.4 Hz, 3H) | null | [('m', [], '1H', 7.9, 7.87), ('m', [], '1H', 7.61, 7.57), ('t', ['7.6Hz'], '2H', 7.36, 7.36), ('dd', ['8.7Hz', '2.9Hz'], '1H', 5.2, 5.2), ('m', [], '2H', 4.29, 4.25), ('s', [], '3H', 2.88, 2.88), ('m', [], '3H', 2.62, 2.38), ('m', [], '1H', 2.03, 1.97), ('m', [], '2H', 1.8, 1.73), ('m', [], '2H', 1.55, 1.46), ('t', ['7... | 21 | 12 | 21 |
10.1021_acs.orglett.3c03868 | CCCCn1c(=O)c(C2CCC(=O)N2C)nc2ccccc21 | 2 | 2 | [0.15105939 0.67148443 0.32338307 0.77695318] | [0.1474693 0.78906257 0.85001971 0.91250001] | 13C NMR | 100 MHz | CDCl3 | 176.1, 157.1, 153.8, 132.7, 132.4, 130.8, 130.6, 123.8, 113.7, 60.9, 42.1, 29.5, 29.4, 29.0, 24.1, 20.3, 13.8 | null | [(176.1, None, None), (157.1, None, None), (153.8, None, None), (132.7, None, None), (132.4, None, None), (130.8, None, None), (130.6, None, None), (123.8, None, None), (113.7, None, None), (60.9, None, None), (42.1, None, None), (29.5, None, None), (29.4, None, None), (29.0, None, None), (24.1, None, None), (20.3, Non... | 17 | 17 | 17 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(CC2CC2)c1=O | 3 | 3 | [0.15105939 0.17753907 0.32117378 0.27246096] | [0.1474693 0.2886719 0.84836274 0.49648439] | 1H NMR | 400 MHz | CDCl3 | 7.88 (dd, J = 8.1, 1.5 Hz, 1H), 7.62-7.57 (m, 1H), 7.48 (d, J = 8.5 Hz, 1H), 7.37 (t, J = 7.6 Hz, 1H), 5.19 (dd, J = 8.8, 2.9 Hz, 1H), 4.22 (d, J = 7.0 Hz, 2H), 2.89 (s, 3H), 2.59-2.38 (m, 3H), 2.08-1.98 (m, 1H), 1.33-1.25 (m, 1H), 0.60-0.57 (m, 4H) | null | [('dd', ['8.1Hz', '1.5Hz'], '1H', 7.88, 7.88), ('m', [], '1H', 7.62, 7.57), ('d', ['8.5Hz'], '1H', 7.48, 7.48), ('t', ['7.6Hz'], '1H', 7.37, 7.37), ('dd', ['8.8Hz', '2.9Hz'], '1H', 5.19, 5.19), ('d', ['7.0Hz'], '2H', 4.22, 4.22), ('s', [], '3H', 2.89, 2.89), ('m', [], '3H', 2.59, 2.38), ('m', [], '1H', 2.08, 1.98), ('m... | 19 | 11 | 19 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(CC2CC2)c1=O | 3 | 3 | [0.15105939 0.17753907 0.32117378 0.27246096] | [0.1474693 0.2886719 0.84836274 0.49648439] | 13C NMR | 100 MHz | CDCl3 | 176.1, 157.3, 154.1, 132.6, 132.6, 130.8, 130.6, 123.8, 114.0, 60.9, 46.2, 29.5, 29.0, 24.0, 9.7, 4.3, 4.1 | null | [(176.1, None, None), (157.3, None, None), (154.1, None, None), (132.6, None, None), (132.6, None, None), (130.8, None, None), (130.6, None, None), (123.8, None, None), (114.0, None, None), (60.9, None, None), (46.2, None, None), (29.5, None, None), (29.0, None, None), (24.0, None, None), (9.7, None, None), (4.3, None,... | 17 | 16 | 17 |
10.1021_acs.orglett.3c03868 | C=CCn1c(=O)c(C2CCC(=O)N2C)nc2ccccc21 | 3 | 3 | [0.15078323 0.50859378 0.32089764 0.60546879] | [0.14691699 0.62031254 0.84836274 0.80156253] | 1H NMR | 400 MHz | CDCl3 | 7.84 (dd, J = 8.0, 1.5 Hz, 1H), 7.56-7.52 (m, 1H), 7.35-7.30 (m, 2H), 5.97-5.88 (m, 1H), 5.29-5.26 (m, 1H), 5.20-5.15 (m, 2H), 4.96-4.85 (m, 2H), 2.85 (s, 3H), 2.59-2.35 (m, 3H), 2.03-1.95 (m, 1H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 7.84, 7.84), ('m', [], '1H', 7.56, 7.52), ('m', [], '2H', 7.35, 7.3), ('m', [], '1H', 5.97, 5.88), ('m', [], '1H', 5.29, 5.26), ('m', [], '2H', 5.2, 5.15), ('m', [], '2H', 4.96, 4.85), ('s', [], '3H', 2.85, 2.85), ('m', [], '3H', 2.59, 2.35), ('m', [], '1H', 2.03, 1.95)] | 17 | 11 | 17 |
10.1021_acs.orglett.3c03868 | C=CCn1c(=O)c(C2CCC(=O)N2C)nc2ccccc21 | 3 | 3 | [0.15078323 0.50859378 0.32089764 0.60546879] | [0.14691699 0.62031254 0.84836274 0.80156253] | 13C NMR | 100 MHz | CDCl3 | 176.0, 157.1, 153.7, 132.5, 132.4, 130.7, 130.6, 130.4, 124.0, 118.4, 114.3, 60.9, 44.5, 29.5, 29.0, 24.0 | null | [(176.0, None, None), (157.1, None, None), (153.7, None, None), (132.5, None, None), (132.4, None, None), (130.7, None, None), (130.6, None, None), (130.4, None, None), (124.0, None, None), (118.4, None, None), (114.3, None, None), (60.9, None, None), (44.5, None, None), (29.5, None, None), (29.0, None, None), (24.0, N... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03868 | CCOC(=O)Cn1c(=O)c(C2CCC(=O)N2C)nc2ccccc21 | 4 | 4 | [0.15078323 0.09121094 0.31592676 0.21093752] | [0.14802163 0.22343751 0.84891508 0.42968754] | 1H NMR | 400 MHz | CDCl3 | 7.88 (dd, J = 8.0, 1.5 Hz, 1H), 7.58-7.54 (m, 1H), 7.40-7.35 (m, 1H), 7.11 (dd, J = 8.5, 1.2 Hz, 1H), 5.19-5.16 (m, 1H), 5.09-5.00 (m, 2H), 4.26 (q, J = 7.1 Hz, 2H), 2.88 (s, 3H), 2.58-2.37 (m, 3H), 2.07-2.01 (m, 1H), 1.30 (t, J = 7.2 Hz, 3H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 7.88, 7.88), ('m', [], '1H', 7.58, 7.54), ('m', [], '1H', 7.4, 7.35), ('dd', ['8.5Hz', '1.2Hz'], '1H', 7.11, 7.11), ('m', [], '1H', 5.19, 5.16), ('m', [], '2H', 5.09, 5.0), ('q', ['7.1Hz'], '2H', 4.26, 4.26), ('s', [], '3H', 2.88, 2.88), ('m', [], '3H', 2.58, 2.37), ('m', [], '1H', 2.0... | 19 | 11 | 19 |
10.1021_acs.orglett.3c03868 | CCOC(=O)Cn1c(=O)c(C2CCC(=O)N2C)nc2ccccc21 | 4 | 4 | [0.15078323 0.09121094 0.31592676 0.21093752] | [0.14802163 0.22343751 0.84891508 0.42968754] | 13C NMR | 100 MHz | CDCl3 | 176.0, 166.9, 157.0, 153.7, 132.4, 132.3, 130.9, 130.8, 124.3, 113.2, 62.2, 60.9, 43.4, 29.5, 29.0, 23.9, 14.1 | null | [(176.0, None, None), (166.9, None, None), (157.0, None, None), (153.7, None, None), (132.4, None, None), (132.3, None, None), (130.9, None, None), (130.8, None, None), (124.3, None, None), (113.2, None, None), (62.2, None, None), (60.9, None, None), (43.4, None, None), (29.5, None, None), (29.0, None, None), (23.9, No... | 17 | 17 | 17 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(CC(=O)c2ccccc2)c1=O | 4 | 4 | [0.15133554 0.44687502 0.32062147 0.57656251] | [0.14802163 0.59453128 0.84836274 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 8.11 (dt, J = 7.2, 1.3 Hz, 2H), 7.93 (dd, J = 8.1, 1.6 Hz, 1H), 7.75-7.70 (m, 1H), 7.60 (t, J = 7.7 Hz, 2H), 7.53-7.49 (m, 1H), 7.41-7.36 (m, 1H), 7.01 (dd, J = 8.4, 1.2 Hz, 1H), 5.84-5.73 (m, 2H), 5.22-5.19 (m, 1H), 2.93 (s, 3H), 2.63-2.41 (m, 3H), 2.13-2.04 (m, 1H) | null | [('dt', ['7.2Hz', '1.3Hz'], '2H', 8.11, 8.11), ('dd', ['8.1Hz', '1.6Hz'], '1H', 7.93, 7.93), ('m', [], '1H', 7.75, 7.7), ('t', ['7.7Hz'], '2H', 7.6, 7.6), ('m', [], '1H', 7.53, 7.49), ('m', [], '1H', 7.41, 7.36), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.01, 7.01), ('m', [], '2H', 5.84, 5.73), ('m', [], '1H', 5.22, 5.19), ('s... | 19 | 12 | 19 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(CC(=O)c2ccccc2)c1=O | 4 | 4 | [0.15133554 0.44687502 0.32062147 0.57656251] | [0.14802163 0.59453128 0.84836274 0.82968756] | 13C NMR | 100 MHz | CDCl3 | 190.8, 176.1, 156.8, 153.9, 134.5, 134.4, 132.63, 132.56, 130.8, 129.2, 128.2, 124.2, 113.6, 61.0, 48.3, 29.5, 29.0, 24.0 | null | [(190.8, None, None), (176.1, None, None), (156.8, None, None), (153.9, None, None), (134.5, None, None), (134.4, None, None), (132.63, None, None), (132.56, None, None), (130.8, None, None), (129.2, None, None), (128.2, None, None), (124.2, None, None), (113.6, None, None), (61.0, None, None), (48.3, None, None), (29.... | 21 | 19 | 18 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(-c2ccc(Cl)cc2)c1=O | 5 | 5 | [0.15105939 0.08823243 0.32283075 0.21328126] | [0.1474693 0.22382813 0.85057205 0.43085938] | 1H NMR | 400 MHz | CDCl3 | 7.92 (dd, J = 7.6, 1.9 Hz, 1H), 7.62 (d, J = 8.3 Hz, 2H), 7.44-7.35 (m, 2H), 7.30-7.27 (m, 2H), 6.74 (dd, J = 8.1, 1.6 Hz, 1H), 5.21-5.18 (m, 1H), 2.93 (s, 3H), 2.62-2.40 (m, 3H), 2.14-2.04 (m, 1H) | null | [('dd', ['7.6Hz', '1.9Hz'], '1H', 7.92, 7.92), ('d', ['8.3Hz'], '2H', 7.62, 7.62), ('m', [], '2H', 7.44, 7.35), ('m', [], '2H', 7.3, 7.27), ('dd', ['8.1Hz', '1.6Hz'], '1H', 6.74, 6.74), ('m', [], '1H', 5.21, 5.18), ('s', [], '3H', 2.93, 2.93), ('m', [], '3H', 2.62, 2.4), ('m', [], '1H', 2.14, 2.04)] | 16 | 10 | 16 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(-c2ccc(Cl)cc2)c1=O | 5 | 5 | [0.15105939 0.08823243 0.32283075 0.21328126] | [0.1474693 0.22382813 0.85057205 0.43085938] | 13C NMR | 100 MHz | CDCl3 | 176.0, 157.8, 153.7, 135.8, 133.7, 132.2, 130.7, 130.6, 130.3, 129.7, 129.6, 124.4, 115.3, 60.9, 29.5, 29.0, 24.1 | null | [(176.0, None, None), (157.8, None, None), (153.7, None, None), (135.8, None, None), (133.7, None, None), (132.2, None, None), (130.7, None, None), (130.6, None, None), (130.3, None, None), (129.7, None, None), (129.6, None, None), (124.4, None, None), (115.3, None, None), (60.9, None, None), (29.5, None, None), (29.0,... | 19 | 17 | 17 |
10.1021_acs.orglett.3c03868 | COc1ccc(-n2c(=O)c(C3CCC(=O)N3C)nc3ccccc32)cc1 | 5 | 5 | [0.15133554 0.44609378 0.32255458 0.57656251] | [0.14802163 0.59453128 0.84836274 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 7.91 (dd, J = 7.7, 1.8 Hz, 1H), 7.42-7.33 (m, 2H), 7.23 (dd, J = 8.6, 1.5 Hz, 2H), 7.16-7.13 (m, 2H), 6.79 (dd, J = 8.1, 1.6 Hz, 1H), 5.24-5.21 (m, 1H), 3.92 (s, 3H), 2.94 (s, 3H), 2.64-2.40 (m, 3H), 2.14-2.06 (m, 1H) | null | [('dd', ['7.7Hz', '1.8Hz'], '1H', 7.91, 7.91), ('m', [], '2H', 7.42, 7.33), ('dd', ['8.6Hz', '1.5Hz'], '2H', 7.23, 7.23), ('m', [], '2H', 7.16, 7.13), ('dd', ['8.1Hz', '1.6Hz'], '1H', 6.79, 6.79), ('m', [], '1H', 5.24, 5.21), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 2.94, 2.94), ('m', [], '3H', 2.64, 2.4), ('m', []... | 19 | 11 | 19 |
10.1021_acs.orglett.3c03868 | COc1ccc(-n2c(=O)c(C3CCC(=O)N3C)nc3ccccc32)cc1 | 5 | 5 | [0.15133554 0.44609378 0.32255458 0.57656251] | [0.14802163 0.59453128 0.84836274 0.80234381] | 13C NMR | 100 MHz | CDCl3 | 176.1, 160.2, 157.9, 154.2, 134.4, 132.3, 130.4, 130.1, 129.2, 129.1, 127.7, 124.1, 115.6, 60.9, 55.6, 29.6, 29.0, 24.1 | null | [(176.1, None, None), (160.2, None, None), (157.9, None, None), (154.2, None, None), (134.4, None, None), (132.3, None, None), (130.4, None, None), (130.1, None, None), (129.2, None, None), (129.1, None, None), (127.7, None, None), (124.1, None, None), (115.6, None, None), (60.9, None, None), (55.6, None, None), (29.6,... | 20 | 18 | 18 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(Cc2ccccc2)c1=O | 6 | 6 | [0.15078323 0.08867188 0.32034532 0.19375001] | [0.1474693 0.20273438 0.84891508 0.38515626] | 1H NMR | 400 MHz | CDCl3 | 7.90 (dd, J = 8.0, 1.6 Hz, 1H), 7.51-7.47 (m, 1H), 7.38-7.26 (m, 7H), 5.53 (s, 2H), 5.29-5.26 (m, 1H), 2.93 (s, 3H), 2.67-2.54 (m, 2H), 2.51-2.42 (m, 1H), 2.12-2.04 (m, 1H) | null | [('dd', ['8.0Hz', '1.6Hz'], '1H', 7.9, 7.9), ('m', [], '1H', 7.51, 7.47), ('m', [], '7H', 7.38, 7.26), ('s', [], '2H', 5.53, 5.53), ('m', [], '1H', 5.29, 5.26), ('s', [], '3H', 2.93, 2.93), ('m', [], '2H', 2.67, 2.54), ('m', [], '1H', 2.51, 2.42), ('m', [], '1H', 2.12, 2.04)] | 19 | 12 | 19 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(Cc2ccccc2)c1=O | 6 | 6 | [0.15078323 0.08867188 0.32034532 0.19375001] | [0.1474693 0.20273438 0.84891508 0.38515626] | 13C NMR | 100 MHz | CDCl3 | 176.1, 157.3, 154.2, 135.0, 132.64, 132.56, 130.73, 130.68, 129.0, 127.9, 126.9, 124.1, 114.5, 61.0, 45.9, 29.5, 29.0, 24.1 | null | [(176.1, None, None), (157.3, None, None), (154.2, None, None), (135.0, None, None), (132.64, None, None), (132.56, None, None), (130.73, None, None), (130.68, None, None), (129.0, None, None), (127.9, None, None), (126.9, None, None), (124.1, None, None), (114.5, None, None), (61.0, None, None), (45.9, None, None), (2... | 20 | 18 | 18 |
10.1021_acs.orglett.3c03868 | Cc1ccc(Cn2c(=O)c(C3CCC(=O)N3C)nc3ccccc32)cc1 | 6 | 6 | [0.15050707 0.39453129 0.3410573 0.49921879] | [0.14802163 0.51093754 0.84836274 0.71718751] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.88 (m, 1H), 7.51-7.47 (m, 1H), 7.35 (dd, J = 8.3, 4.9 Hz, 2H), 7.19-7.14 (m, 4H), 5.49 (s, 2H), 5.27 (dd, J = 8.7, 2.9 Hz, 1H), 2.93 (s, 3H), 2.67-2.50 (m, 3H), 2.33 (s, 3H), 2.12-2.04 (m, 1H) | null | [('m', [], '1H', 7.9, 7.88), ('m', [], '1H', 7.51, 7.47), ('dd', ['8.3Hz', '4.9Hz'], '2H', 7.35, 7.35), ('m', [], '4H', 7.19, 7.14), ('s', [], '2H', 5.49, 5.49), ('dd', ['8.7Hz', '2.9Hz'], '1H', 5.27, 5.27), ('s', [], '3H', 2.93, 2.93), ('m', [], '3H', 2.67, 2.5), ('s', [], '3H', 2.33, 2.33), ('m', [], '1H', 2.12, 2.04... | 21 | 12 | 21 |
10.1021_acs.orglett.3c03868 | Cc1ccc(Cn2c(=O)c(C3CCC(=O)N3C)nc3ccccc32)cc1 | 6 | 6 | [0.15050707 0.39453129 0.3410573 0.49921879] | [0.14802163 0.51093754 0.84836274 0.71718751] | 13C NMR | 100 MHz | CDCl3 | 176.1, 157.3, 154.2, 137.7, 132.7, 132.6, 132.0, 130.7, 129.7, 127.0, 124.0, 114.5, 61.0, 45.7, 29.5, 29.0, 24.2, 21.1 | null | [(176.1, None, None), (157.3, None, None), (154.2, None, None), (137.7, None, None), (132.7, None, None), (132.6, None, None), (132.0, None, None), (130.7, None, None), (129.7, None, None), (127.0, None, None), (124.0, None, None), (114.5, None, None), (61.0, None, None), (45.7, None, None), (29.5, None, None), (29.0, ... | 21 | 19 | 18 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(Cc2ccc(Cl)cc2)c1=O | 6 | 6 | [0.15078323 0.72890626 0.34133345 0.83281253] | [0.1474693 0.84453128 0.84836274 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 7.90 (dd, J = 8.1, 1.6 Hz, 1H), 7.53-7.48 (m, 1H), 7.39-7.28 (m, 4H), 7.23-7.20 (m, 2H), 5.53-5.44 (m, 2H), 5.27-5.24 (m, 1H), 2.92 (s, 3H), 2.66-2.53 (m, 2H), 2.51-2.42 (m, 1H), 2.10-2.03 (m, 1H) | null | [('dd', ['8.1Hz', '1.6Hz'], '1H', 7.9, 7.9), ('m', [], '1H', 7.53, 7.48), ('m', [], '4H', 7.39, 7.28), ('m', [], '2H', 7.23, 7.2), ('m', [], '2H', 5.53, 5.44), ('m', [], '1H', 5.27, 5.24), ('s', [], '3H', 2.92, 2.92), ('m', [], '2H', 2.66, 2.53), ('m', [], '1H', 2.51, 2.42), ('m', [], '1H', 2.1, 2.03)] | 18 | 11 | 18 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2n(Cc2ccc(Cl)cc2)c1=O | 6 | 6 | [0.15078323 0.72890626 0.34133345 0.83281253] | [0.1474693 0.84453128 0.84836274 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 176.1, 157.3, 154.1, 133.8, 133.5, 132.6, 132.4, 130.8, 129.2, 128.4, 124.3, 114.2, 61.0, 45.3, 29.5, 29.0, 24.1 | null | [(176.1, None, None), (157.3, None, None), (154.1, None, None), (133.8, None, None), (133.5, None, None), (132.6, None, None), (132.4, None, None), (130.8, None, None), (129.2, None, None), (128.4, None, None), (124.3, None, None), (114.2, None, None), (61.0, None, None), (45.3, None, None), (29.5, None, None), (29.0, ... | 20 | 18 | 17 |
10.1021_acs.orglett.3c03868 | COc1ccc(Cn2c(=O)c(C3CCC(=O)N3C)nc3ccccc32)cc1 | 7 | 7 | [0.15216403 0.2357422 0.36922559 0.34433596] | [0.14802163 0.36250001 0.84836274 0.57031254] | 1H NMR | 400 MHz | CDCl3 | 7.87 (d, J = 8.0 Hz, 1H), 7.49 (t, J = 7.9 Hz, 1H), 7.38-7.32 (m, 2H), 7.23 (d, J = 8.2 Hz, 2H), 6.86 (d, J = 8.2 Hz, 2H), 5.45 (s, 2H), 5.26-5.24 (m, 1H), 3.77 (s, 3H), 2.91 (s, 3H), 2.65-2.40 (m, 3H), 2.08-2.03 (m, 1H) | null | [('d', ['8.0Hz'], '1H', 7.87, 7.87), ('t', ['7.9Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.38, 7.32), ('d', ['8.2Hz'], '2H', 7.23, 7.23), ('d', ['8.2Hz'], '2H', 6.86, 6.86), ('s', [], '2H', 5.45, 5.45), ('m', [], '1H', 5.26, 5.24), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.91, 2.91), ('m', [], '3H', 2.65, 2.4), ('... | 21 | 12 | 21 |
10.1021_acs.orglett.3c03868 | COc1ccc(Cn2c(=O)c(C3CCC(=O)N3C)nc3ccccc32)cc1 | 7 | 7 | [0.15216403 0.2357422 0.36922559 0.34433596] | [0.14802163 0.36250001 0.84836274 0.57031254] | 13C NMR | 100 MHz | CDCl3 | 176.0, 159.2, 157.3, 154.2, 132.7, 132.6, 130.7, 128.5, 127.0, 124.0, 114.5, 114.4, 61.0, 55.3, 45.4, 29.5, 29.0, 24.1 | null | [(176.0, None, None), (159.2, None, None), (157.3, None, None), (154.2, None, None), (132.7, None, None), (132.6, None, None), (130.7, None, None), (128.5, None, None), (127.0, None, None), (124.0, None, None), (114.5, None, None), (114.4, None, None), (61.0, None, None), (55.3, None, None), (45.4, None, None), (29.5, ... | 21 | 19 | 18 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2cc(Cl)ccc2n(C)c1=O | 7 | 7 | [0.1516117 0.58671878 0.35541761 0.65781256] | [0.14802163 0.67656253 0.84946742 0.85625003] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 2.4 Hz, 1H), 7.57 (dd, J = 8.9, 2.4 Hz, 1H), 7.29 (d, J = 2.5 Hz, 1H), 5.20 (dd, J = 9.1, 2.9 Hz, 1H), 3.74 (s, 3H), 2.88 (s, 3H), 2.64-2.40 (m, 3H), 2.05-1.99 (m, 1H) | null | [('d', ['2.4Hz'], '1H', 7.9, 7.9), ('dd', ['8.9Hz', '2.4Hz'], '1H', 7.57, 7.57), ('d', ['2.5Hz'], '1H', 7.29, 7.29), ('dd', ['9.1Hz', '2.9Hz'], '1H', 5.2, 5.2), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 2.88, 2.88), ('m', [], '3H', 2.64, 2.4), ('m', [], '1H', 2.05, 1.99)] | 14 | 8 | 14 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2cc(Cl)ccc2n(C)c1=O | 7 | 7 | [0.1516117 0.58671878 0.35541761 0.65781256] | [0.14802163 0.67656253 0.84946742 0.85625003] | 13C NMR | 100 MHz | CDCl3 | 176.0, 158.7, 153.8, 132.9, 131.9, 130.8, 129.8, 129.5, 114.9, 61.0, 29.4, 29.2, 29.0, 24.0 | null | [(176.0, None, None), (158.7, None, None), (153.8, None, None), (132.9, None, None), (131.9, None, None), (130.8, None, None), (129.8, None, None), (129.5, None, None), (114.9, None, None), (61.0, None, None), (29.4, None, None), (29.2, None, None), (29.0, None, None), (24.0, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.3c03868 | CCn1c(=O)c(C2CCC(=O)N2C)nc2cc(Cl)ccc21 | 8 | 8 | [0.1516117 0.09125977 0.35431298 0.17246094] | [0.14802163 0.1866211 0.84946742 0.39453129] | 1H NMR | 400 MHz | CDCl3 | 7.89 (d, J = 2.4 Hz, 1H), 7.55 (dd, J = 9.0, 2.4 Hz, 1H), 7.31 (d, J = 9.0 Hz, 1H), 5.19 (dd, J = 9.2, 2.9 Hz, 1H), 4.36-4.28 (m, 2H), 2.87 (s, 3H), 2.63-2.38 (m, 3H), 2.04-1.96 (m, 1H), 1.40 (t, J = 7.2 Hz, 3H) | null | [('d', ['2.4Hz'], '1H', 7.89, 7.89), ('dd', ['9.0Hz', '2.4Hz'], '1H', 7.55, 7.55), ('d', ['9.0Hz'], '1H', 7.31, 7.31), ('dd', ['9.2Hz', '2.9Hz'], '1H', 5.19, 5.19), ('m', [], '2H', 4.36, 4.28), ('s', [], '3H', 2.87, 2.87), ('m', [], '3H', 2.63, 2.38), ('m', [], '1H', 2.04, 1.96), ('t', ['7.2Hz'], '3H', 1.4, 1.4)] | 16 | 9 | 16 |
10.1021_acs.orglett.3c03868 | CCn1c(=O)c(C2CCC(=O)N2C)nc2cc(Cl)ccc21 | 8 | 8 | [0.1516117 0.09125977 0.35431298 0.17246094] | [0.14802163 0.1866211 0.84946742 0.39453129] | 13C NMR | 100 MHz | CDCl3 | 175.9, 158.6, 153.2, 133.1, 130.8, 130.7, 129.9, 129.0, 114.8, 60.8, 37.6, 29.4, 28.9, 24.0, 12.5 | null | [(175.9, None, None), (158.6, None, None), (153.2, None, None), (133.1, None, None), (130.8, None, None), (130.7, None, None), (129.9, None, None), (129.0, None, None), (114.8, None, None), (60.8, None, None), (37.6, None, None), (29.4, None, None), (28.9, None, None), (24.0, None, None), (12.5, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2cc(F)c(F)cc2n(C)c1=O | 8 | 8 | [0.1516117 0.41015629 0.3465805 0.48203127] | [0.14802163 0.50078128 0.84946742 0.70859381] | 1H NMR | 400 MHz | CDCl3 | 7.71 (dd, J = 10.1, 8.2 Hz, 1H), 7.17 (dd, J = 11.1, 6.9 Hz, 1H), 5.18 (dd, J = 9.1, 2.9 Hz, 1H), 3.70 (s, 3H), 2.87 (s, 3H), 2.61-2.42 (m, 3H), 2.04-1.98 (m, 1H) | null | [('dd', ['10.1Hz', '8.2Hz'], '1H', 7.71, 7.71), ('dd', ['11.1Hz', '6.9Hz'], '1H', 7.17, 7.17), ('dd', ['9.1Hz', '2.9Hz'], '1H', 5.18, 5.18), ('s', [], '3H', 3.7, 3.7), ('s', [], '3H', 2.87, 2.87), ('m', [], '3H', 2.61, 2.42), ('m', [], '1H', 2.04, 1.98)] | 13 | 7 | 13 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2cc(F)c(F)cc2n(C)c1=O | 8 | 8 | [0.1516117 0.41015629 0.3465805 0.48203127] | [0.14802163 0.50078128 0.84946742 0.70859381] | 13C NMR | 100 MHz | CDCl3 | 176.0, 157.8 (d, J = 4.0 Hz), 153.7, 150.7 (dd, J = 253.0, 14.3 Hz), 148.2 (dd, J = 246.7, 14.4 Hz), 130.5 (dd, J = 9.1, 1.9 Hz), 128.6 (dd, J = 9.4, 2.9 Hz), 118.1 (dd, J = 17.9, 2.2 Hz), 102.4 (d, J = 22.9 Hz), 60.9, 29.6, 29.4, 28.9, 24.0 | null | [(176.0, None, None), (157.8, 'd', 4.0), (153.7, None, None), (150.7, 'dd', [253.0, 14.3]), (148.2, 'dd', [246.7, 14.4]), (130.5, 'dd', [9.1, 1.9]), (128.6, 'dd', [9.4, 2.9]), (118.1, 'dd', [17.9, 2.2]), (102.4, 'd', 22.9), (60.9, None, None), (29.6, None, None), (29.4, None, None), (28.9, None, None), (24.0, None, Non... | 14 | 14 | 14 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2[nH]c1=O | 8 | 8 | [0.15078323 0.71757815 0.32089764 0.78789065] | [0.14691699 0.79765628 0.85167668 0.89453132] | 1H NMR | 400 MHz | DMSO-d6 | 12.51 (s, 1H), 7.74 (dd, J = 8.1, 1.4 Hz, 1H), 7.55-7.51 (m, 1H), 7.33-7.28 (m, 2H), 5.05 (dd, J = 9.1, 3.2 Hz, 1H), 2.71 (s, 3H), 2.42-2.19 (m, 3H), 1.99-1.90 (m, 1H) | null | [('s', [], '1H', 12.51, 12.51), ('dd', ['8.1Hz', '1.4Hz'], '1H', 7.74, 7.74), ('m', [], '1H', 7.55, 7.51), ('m', [], '2H', 7.33, 7.28), ('dd', ['9.1Hz', '3.2Hz'], '1H', 5.05, 5.05), ('s', [], '3H', 2.71, 2.71), ('m', [], '3H', 2.42, 2.19), ('m', [], '1H', 1.99, 1.9)] | 13 | 9 | 13 |
10.1021_acs.orglett.3c03868 | CN1C(=O)CCC1c1nc2ccccc2[nH]c1=O | 8 | 8 | [0.15078323 0.71757815 0.32089764 0.78789065] | [0.14691699 0.79765628 0.85167668 0.89453132] | 13C NMR | 100 MHz | DMSO-d6 | 175.1, 159.5, 154.6, 132.5, 131.8, 130.7, 129.1, 123.8, 115.8, 60.3, 29.5, 28.8, 23.6 | null | [(175.1, None, None), (159.5, None, None), (154.6, None, None), (132.5, None, None), (131.8, None, None), (130.7, None, None), (129.1, None, None), (123.8, None, None), (115.8, None, None), (60.3, None, None), (29.5, None, None), (28.8, None, None), (23.6, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.3c03868 | CN(C)C(=O)N(C)Cc1nc2ccccc2n(C)c1=O | 10 | 10 | [0.15133554 0.64140628 0.33746722 0.71484382] | [0.14802163 0.73320315 0.84946742 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 7.9 Hz, 1H), 7.56 (t, J = 7.8 Hz, 1H), 7.37-7.31 (m, 2H), 4.67 (s, 2H), 3.70 (s, 3H), 3.00 (s, 3H), 2.87 (s, 6H) | null | [('d', ['7.9Hz'], '1H', 7.86, 7.86), ('t', ['7.8Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.37, 7.31), ('s', [], '2H', 4.67, 4.67), ('s', [], '3H', 3.7, 3.7), ('s', [], '3H', 3.0, 3.0), ('s', [], '6H', 2.87, 2.87)] | 18 | 8 | 18 |
10.1021_acs.orglett.3c03868 | CN(C)C(=O)N(C)Cc1nc2ccccc2n(C)c1=O | 10 | 10 | [0.15133554 0.64140628 0.33746722 0.71484382] | [0.14802163 0.73320315 0.84946742 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 165.4, 155.8, 154.3, 133.0, 132.6, 130.2, 130.1, 123.6, 113.6, 52.5, 38.8, 37.7, 28.8 | null | [(165.4, None, None), (155.8, None, None), (154.3, None, None), (133.0, None, None), (132.6, None, None), (130.2, None, None), (130.1, None, None), (123.6, None, None), (113.6, None, None), (52.5, None, None), (38.8, None, None), (37.7, None, None), (28.8, None, None)] | 14 | 13 | 13 |
10.1021_acs.orglett.3c03868 | CN1CC(c2nc3ccccc3n(C)c2=O)N(C)C1=O | 11 | 11 | [0.15105939 0.0875 0.32255458 0.17558595] | [0.14691699 0.18554689 0.84946742 0.3667969 ] | 1H NMR | 400 MHz | CDCl3 | 7.94 (dd, J = 8.0, 1.5 Hz, 1H), 7.64-7.60 (m, 1H), 7.43-7.36 (m, 2H), 5.08 (dd, J = 9.7, 6.1 Hz, 1H), 3.88 (d, J = 9.3 Hz, 1H), 3.75 (s, 3H), 3.27 (dd, J = 9.0, 6.1 Hz, 1H), 2.94 (s, 3H), 2.83 (s, 3H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 7.94, 7.94), ('m', [], '1H', 7.64, 7.6), ('m', [], '2H', 7.43, 7.36), ('dd', ['9.7Hz', '6.1Hz'], '1H', 5.08, 5.08), ('d', ['9.3Hz'], '1H', 3.88, 3.88), ('s', [], '3H', 3.75, 3.75), ('dd', ['9.0Hz', '6.1Hz'], '1H', 3.27, 3.27), ('s', [], '3H', 2.94, 2.94), ('s', [], '3H', 2.83, 2.83)] | 16 | 9 | 16 |
10.1021_acs.orglett.3c03868 | CN1CC(c2nc3ccccc3n(C)c2=O)N(C)C1=O | 11 | 11 | [0.15105939 0.0875 0.32255458 0.17558595] | [0.14691699 0.18554689 0.84946742 0.3667969 ] | 13C NMR | 100 MHz | CDCl3 | 161.7, 156.0, 154.3, 133.1, 132.4, 130.9, 130.8, 124.1, 113.7, 56.6, 50.0, 31.3, 30.4, 29.0 | null | [(161.7, None, None), (156.0, None, None), (154.3, None, None), (133.1, None, None), (132.4, None, None), (130.9, None, None), (130.8, None, None), (124.1, None, None), (113.7, None, None), (56.6, None, None), (50.0, None, None), (31.3, None, None), (30.4, None, None), (29.0, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.3c03868 | CCN1C(=O)CCC1c1nc2ccccc2n(C)c1=O | 11 | 11 | [0.15105939 0.3824219 0.32255458 0.45429688] | [0.1474693 0.47226565 0.84946742 0.65273439] | 1H NMR | 400 MHz | CDCl3 | 7.86 (dd, J = 8.0, 1.5 Hz, 1H), 7.62-7.58 (m, 1H), 7.40-7.35 (m, 2H), 5.34 (dd, J = 8.9, 2.6 Hz, 1H), 3.88-3.81 (m, 1H), 3.74 (s, 3H), 2.97-2.88 (m, 1H), 2.61-2.37 (m, 3H), 2.07-1.98 (m, 1H), 1.09 (t, J = 7.3 Hz, 3H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 7.86, 7.86), ('m', [], '1H', 7.62, 7.58), ('m', [], '2H', 7.4, 7.35), ('dd', ['8.9Hz', '2.6Hz'], '1H', 5.34, 5.34), ('m', [], '1H', 3.88, 3.81), ('s', [], '3H', 3.74, 3.74), ('m', [], '1H', 2.97, 2.88), ('m', [], '3H', 2.61, 2.37), ('m', [], '1H', 2.07, 1.98), ('t', ['7.3Hz'], '3H', 1.... | 17 | 10 | 17 |
10.1021_acs.orglett.3c03868 | CCN1C(=O)CCC1c1nc2ccccc2n(C)c1=O | 11 | 11 | [0.15105939 0.3824219 0.32255458 0.45429688] | [0.1474693 0.47226565 0.84946742 0.65273439] | 13C NMR | 100 MHz | CDCl3 | 175.8, 157.5, 154.1, 133.2, 132.4, 130.8, 130.5, 124.0, 113.7, 57.9, 36.2, 29.9, 29.0, 24.3, 12.6 | null | [(175.8, None, None), (157.5, None, None), (154.1, None, None), (133.2, None, None), (132.4, None, None), (130.8, None, None), (130.5, None, None), (124.0, None, None), (113.7, None, None), (57.9, None, None), (36.2, None, None), (29.9, None, None), (29.0, None, None), (24.3, None, None), (12.6, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03868 | CC(c1nc2ccccc2n(C)c1=O)N1CCCC1=O | 11 | 11 | [0.15105939 0.66757818 0.30101414 0.76210939] | [0.14691699 0.77812503 0.84836274 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.83 (dd, J = 8.0, 1.5 Hz, 1H), 7.59-7.55 (m, 1H), 7.38-7.31 (m, 2H), 5.75 (q, J = 7.1 Hz, 1H), 3.84-3.78 (m, 1H), 3.71 (s, 3H), 3.63-3.57 (m, 1H), 2.48 (t, J = 8.0 Hz, 2H), 2.17-2.04 (m, 2H), 1.62 (d, J = 7.1 Hz, 3H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.59, 7.55), ('m', [], '2H', 7.38, 7.31), ('q', ['7.1Hz'], '1H', 5.75, 5.75), ('m', [], '1H', 3.84, 3.78), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.63, 3.57), ('t', ['8.0Hz'], '2H', 2.48, 2.48), ('m', [], '2H', 2.17, 2.04), ('d', ['7.1Hz'], '3H', 1.62... | 17 | 10 | 17 |
10.1021_acs.orglett.3c03868 | CC(c1nc2ccccc2n(C)c1=O)N1CCCC1=O | 11 | 11 | [0.15105939 0.66757818 0.30101414 0.76210939] | [0.14691699 0.77812503 0.84836274 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 175.1, 158.8, 153.8, 133.4, 132.3, 130.31, 130.27, 123.5, 113.6, 48.6, 44.7, 31.4, 29.0, 18.5, 15.6 | null | [(175.1, None, None), (158.8, None, None), (153.8, None, None), (133.4, None, None), (132.3, None, None), (130.31, None, None), (130.27, None, None), (123.5, None, None), (113.6, None, None), (48.6, None, None), (44.7, None, None), (31.4, None, None), (29.0, None, None), (18.5, None, None), (15.6, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03868 | Cn1c(=O)c(C2CCC(=O)N2Cc2ccccc2)nc2ccccc21 | 12 | 12 | [0.15105939 0.15039063 0.34878978 0.22343751] | [0.14802163 0.24140626 0.84836274 0.42187504] | 1H NMR | 400 MHz | CDCl3 | 7.89 (dd, J = 8.0, 1.5 Hz, 1H), 7.63-7.58 (m, 1H), 7.42-7.38 (m, 1H), 7.31 (dd, J = 8.5, 1.2 Hz, 1H), 7.18-7.13 (m, 5H), 5.13-5.10 (m, 1H), 4.98 (d, J = 14.9 Hz, 1H), 4.15 (d, J = 15.0 Hz, 1H), 3.64 (s, 3H), 2.76-2.61 (m, 1H), 2.55-2.44 (m, 2H), 2.13-2.05 (m, 1H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 7.89, 7.89), ('m', [], '1H', 7.63, 7.58), ('m', [], '1H', 7.42, 7.38), ('dd', ['8.5Hz', '1.2Hz'], '1H', 7.31, 7.31), ('m', [], '5H', 7.18, 7.13), ('m', [], '1H', 5.13, 5.1), ('d', ['14.9Hz'], '1H', 4.98, 4.98), ('d', ['15.0Hz'], '1H', 4.15, 4.15), ('s', [], '3H', 3.64, 3.64), ('m', [],... | 19 | 12 | 19 |
10.1021_acs.orglett.3c03868 | Cn1c(=O)c(C2CCC(=O)N2Cc2ccccc2)nc2ccccc21 | 12 | 12 | [0.15105939 0.15039063 0.34878978 0.22343751] | [0.14802163 0.24140626 0.84836274 0.42187504] | 13C NMR | 100 MHz | CDCl3 | 176.1, 157.3, 153.9, 136.6, 133.3, 132.3, 130.7, 130.5, 128.44, 128.37, 127.3, 123.9, 113.6, 58.6, 45.6, 29.8, 28.9, 23.9 | null | [(176.1, None, None), (157.3, None, None), (153.9, None, None), (136.6, None, None), (133.3, None, None), (132.3, None, None), (130.7, None, None), (130.5, None, None), (128.44, None, None), (128.37, None, None), (127.3, None, None), (123.9, None, None), (113.6, None, None), (58.6, None, None), (45.6, None, None), (29.... | 20 | 18 | 18 |
10.1021_acs.orglett.3c03868 | Cn1c(=O)c(C2CCC(=O)N2)nc2ccccc21 | 12 | 12 | [0.15078323 0.43750004 0.32034532 0.51015626] | [0.14691699 0.52773439 0.84836274 0.68085942] | 1H NMR | 400 MHz | CDCl3 | 7.89 (d, J = 8.0 Hz, 1H), 7.61 (t, J = 7.9 Hz, 1H), 7.42-7.35 (m, 2H), 6.44 (s, 1H), 5.13 (dd, J = 8.4, 4.2 Hz, 1H), 3.73 (s, 3H), 2.75-2.70 (m, 1H), 2.53-2.45 (m, 3H) | null | [('d', ['8.0Hz'], '1H', 7.89, 7.89), ('t', ['7.9Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.42, 7.35), ('s', [], '1H', 6.44, 6.44), ('dd', ['8.4Hz', '4.2Hz'], '1H', 5.13, 5.13), ('s', [], '3H', 3.73, 3.73), ('m', [], '1H', 2.75, 2.7), ('m', [], '3H', 2.53, 2.45)] | 13 | 9 | 13 |
10.1021_acs.orglett.3c03868 | Cn1c(=O)c(C2CCC(=O)N2)nc2ccccc21 | 12 | 12 | [0.15078323 0.43750004 0.32034532 0.51015626] | [0.14691699 0.52773439 0.84836274 0.68085942] | 13C NMR | 100 MHz | CDCl3 | 178.2, 157.0, 154.2, 133.2, 132.2, 130.8, 130.4, 124.1, 113.7, 55.5, 29.8, 29.0, 24.8 | null | [(178.2, None, None), (157.0, None, None), (154.2, None, None), (133.2, None, None), (132.2, None, None), (130.8, None, None), (130.4, None, None), (124.1, None, None), (113.7, None, None), (55.5, None, None), (29.8, None, None), (29.0, None, None), (24.8, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.3c03868 | Cn1c(=O)c(C2CCCC(=O)N2)nc2ccccc21 | 12 | 12 | [0.15105939 0.69453129 0.32227844 0.77265629] | [0.1474693 0.78671881 0.84891508 0.88515626] | 1H NMR | 400 MHz | DMSO-d6 | 7.84 (dd, J = 8.0, 1.5 Hz, 1H), 7.68-7.58 (m, 2H), 7.43-7.37 (m, 2H), 5.02-4.98 (m, 1H), 3.65 (s, 3H), 2.23 (t, J = 6.5 Hz, 2H), 2.19-2.11 (m, 1H), 1.81-1.63 (m, 3H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.68, 7.58), ('m', [], '2H', 7.43, 7.37), ('m', [], '1H', 5.02, 4.98), ('s', [], '3H', 3.65, 3.65), ('t', ['6.5Hz'], '2H', 2.23, 2.23), ('m', [], '1H', 2.19, 2.11), ('m', [], '3H', 1.81, 1.63)] | 15 | 10 | 15 |
10.1021_acs.orglett.3c03868 | Cn1c(=O)c(C2CCCC(=O)N2)nc2ccccc21 | 12 | 12 | [0.15105939 0.69453129 0.32227844 0.77265629] | [0.1474693 0.78671881 0.84891508 0.88515626] | 13C NMR | 100MHz | DMSO-d6 | 171.2, 159.2, 153.8, 133.5, 132.0, 130.9, 129.8, 124.1, 115.3, 52.8, 31.8, 29.4, 25.9, 18.7 | null | [(171.2, None, None), (159.2, None, None), (153.8, None, None), (133.5, None, None), (132.0, None, None), (130.9, None, None), (129.8, None, None), (124.1, None, None), (115.3, None, None), (52.8, None, None), (31.8, None, None), (29.4, None, None), (25.9, None, None), (18.7, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.3c03868 | Cn1c(=O)c(C2COC(=O)N2)nc2ccccc21 | 13 | 13 | [0.15105939 0.14882813 0.32089764 0.22539064] | [0.1474693 0.24062501 0.84946742 0.41992191] | 1H NMR | 400 MHz | DMSO-d6 | 8.07 (s, 1H), 7.86 (dd, J = 8.1, 1.5 Hz, 1H), 7.71-7.61 (m, 2H), 7.45-7.41 (m, 1H), 5.20 (dd, J = 9.4, 4.6 Hz, 1H), 4.69 (t, J = 9.0 Hz, 1H), 4.38 (dd, J = 8.6, 4.6 Hz, 1H), 3.65 (s, 3H) | null | [('s', [], '1H', 8.07, 8.07), ('dd', ['8.1Hz', '1.5Hz'], '1H', 7.86, 7.86), ('m', [], '2H', 7.71, 7.61), ('m', [], '1H', 7.45, 7.41), ('dd', ['9.4Hz', '4.6Hz'], '1H', 5.2, 5.2), ('t', ['9.0Hz'], '1H', 4.69, 4.69), ('dd', ['8.6Hz', '4.6Hz'], '1H', 4.38, 4.38), ('s', [], '3H', 3.65, 3.65)] | 11 | 8 | 11 |
10.1021_acs.orglett.3c03868 | Cn1c(=O)c(C2COC(=O)N2)nc2ccccc21 | 13 | 13 | [0.15105939 0.14882813 0.32089764 0.22539064] | [0.1474693 0.24062501 0.84946742 0.41992191] | 13C NMR | 100 MHz | DMSO-d6 | 159.4, 157.3, 154.0, 133.8, 132.0, 131.2, 129.8, 124.2, 115.4, 67.5, 53.7, 29.3 | null | [(159.4, None, None), (157.3, None, None), (154.0, None, None), (133.8, None, None), (132.0, None, None), (131.2, None, None), (129.8, None, None), (124.2, None, None), (115.4, None, None), (67.5, None, None), (53.7, None, None), (29.3, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.3c03868 | CN(C)P(=O)(N(C)C)N(C)Cc1nc2ccccc2n(C)c1=O | 13 | 13 | [0.15105939 0.74765631 0.31647907 0.85000001] | [0.14802163 0.86406253 0.84836274 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.88 (dd, J = 8.0, 1.5 Hz, 1H), 7.59-7.54 (m, 1H), 7.38-7.32 (m, 2H), 4.51 (d, J = 9.8 Hz, 2H), 3.70 (s, 3H), 2.83 (d, J = 8.7 Hz, 3H), 2.75 (d, J = 9.5 Hz, 12H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 7.88, 7.88), ('m', [], '1H', 7.59, 7.54), ('m', [], '2H', 7.38, 7.32), ('d', ['9.8Hz'], '2H', 4.51, 4.51), ('s', [], '3H', 3.7, 3.7), ('d', ['8.7Hz'], '3H', 2.83, 2.83), ('d', ['9.5Hz'], '12H', 2.75, 2.75)] | 24 | 8 | 24 |
10.1021_acs.orglett.3c03868 | CN(C)P(=O)(N(C)C)N(C)Cc1nc2ccccc2n(C)c1=O | 13 | 13 | [0.15105939 0.74765631 0.31647907 0.85000001] | [0.14802163 0.86406253 0.84836274 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 156.8, 154.5, 133.0, 132.8, 129.9, 123.6, 123.0, 113.6, 51.2, 37.1, 37.0, 35.32, 35.28, 28.8 | null | [(156.8, None, None), (154.5, None, None), (133.0, None, None), (132.8, None, None), (129.9, None, None), (123.6, None, None), (123.0, None, None), (113.6, None, None), (51.2, None, None), (37.1, None, None), (37.0, None, None), (35.32, None, None), (35.28, None, None), (28.8, None, None)] | 15 | 12 | 14 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.