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_c5cc04295j | O(C(=O)C[C@](C)(O)c1ccccc1)CC | 11 | 11 | [0.1553322 0.31757813 0.30347821 0.37382815] | [0.15256829 0.41835939 0.85018126 0.46132814] | 13C NMR | 150 MHz | not_known | 14.1, 29.4, 45.5, 60.8, 72.6, 124.4, 126.7, 128.5, 146.8, 172.5 | none | [(14.1, None, None), (29.4, None, None), (45.5, None, None), (60.8, None, None), (72.6, None, None), (124.4, None, None), (126.7, None, None), (128.5, None, None), (146.8, None, None), (172.5, None, None)] | 12 | 10 | 10 |
10.1039_c5cc04295j | CCN(CC)C(=O)C[C@@H](O)c1ccccc1 | 11 | 11 | [0.1553322 0.66953131 0.31066441 0.72578129] | [0.15090994 0.76875004 0.85183962 0.86875006] | 1H NMR | 600 MHz | not_known | 1.07-1.12 (m, 6H), 2.55-2.67 (m, 2H), 3.16-3.22 (m, 2H), 3.33-3.40 (m, 2H), 4.99 (s, 1H), 5.11 (d, J = 11.3 Hz, 1H), 7.23-7.38 (m, 5H) | none | [('m', [], '6H', 1.12, 1.07), ('m', [], '2H', 2.67, 2.55), ('m', [], '2H', 3.22, 3.16), ('m', [], '2H', 3.4, 3.33), ('s', [], '1H', 4.99, 4.99), ('d', ['11.3Hz'], '1H', 5.11, 5.11), ('m', [], '5H', 7.38, 7.23)] | 19 | 8 | 19 |
10.1039_c5cc04295j | CCN(CC)C(=O)C[C@@H](O)c1ccccc1 | 11 | 11 | [0.1553322 0.66953131 0.31066441 0.72578129] | [0.15090994 0.76875004 0.85183962 0.86875006] | 13C NMR | 150 MHz | not_known | 12.9, 13.9, 40.1, 41.4, 41.8, 70.5, 125.6, 127.3, 128.3, 143.1, 171.3 | none | [(12.9, None, None), (13.9, None, None), (40.1, None, None), (41.4, None, None), (41.8, None, None), (70.5, None, None), (125.6, None, None), (127.3, None, None), (128.3, None, None), (143.1, None, None), (171.3, None, None)] | 13 | 9 | 11 |
10.1039_c5cc04295j | C(C[C@@H](O)c1ccccc1)#N | 12 | 12 | [0.1553322 0.2339844 0.27998491 0.28945314] | [0.15146272 0.33222657 0.85018126 0.37714844] | 1H NMR | 600 MHz | not_known | 2.33 (br, 1H), 2.73-2.80 (m, 2H), 5.04 (t, J = 6.2 Hz, 1H), 7.34-7.39 (m, 5H) | none | [('br', [], '1H', 2.33, 2.33), ('m', [], '2H', 2.8, 2.73), ('t', ['6.2Hz'], '1H', 5.04, 5.04), ('m', [], '5H', 7.39, 7.34)] | 9 | 6 | 9 |
10.1039_c5cc04295j | C(C[C@@H](O)c1ccccc1)#N | 12 | 12 | [0.1553322 0.2339844 0.27998491 0.28945314] | [0.15146272 0.33222657 0.85018126 0.37714844] | 13C NMR | 150 MHz | not_known | 27.9, 70.2, 117.2, 125.5, 128.8, 128.9, 141.0 | none | [(27.9, None, None), (70.2, None, None), (117.2, None, None), (125.5, None, None), (128.8, None, None), (128.9, None, None), (141.0, None, None)] | 9 | 7 | 7 |
10.1039_c5cc04295j | O=C1CCC[C@@H](O)C1 | 12 | 12 | [0.15395024 0.56640629 0.23576222 0.62812504] | [0.14980437 0.67539068 0.85073401 0.74804695] | 1H NMR | 600 MHz | not_known | 1.66-1.76 (m, 3H), 1.98-2.08 (m, 2H), 2.23-2.31 (m, 2H), 2.30 (dd, J = 7.6, 7.6 Hz, 1H), 2.65 (dd, J = 4.2, 14.0 Hz, 1H), 4.16-4.19 (m, 1H) | none | [('m', [], '3H', 1.76, 1.66), ('m', [], '2H', 2.08, 1.98), ('m', [], '2H', 2.31, 2.23), ('dd', ['7.6Hz', '7.6Hz'], '1H', 2.3, 2.3), ('dd', ['4.2Hz', '14.0Hz'], '1H', 2.65, 2.65), ('m', [], '1H', 4.19, 4.16)] | 10 | 6 | 10 |
10.1039_c5cc04295j | O=C1CCC[C@@H](O)C1 | 12 | 12 | [0.15395024 0.56640629 0.23576222 0.62812504] | [0.14980437 0.67539068 0.85073401 0.74804695] | 13C NMR | 150 MHz | not_known | 20.6, 32.9, 40.8, 50.4, 69.8, 209.5 | ee value determined as a benzoylated compound | [(20.6, None, None), (32.9, None, None), (40.8, None, None), (50.4, None, None), (69.8, None, None), (209.5, None, None)] | 6 | 6 | 6 |
10.1039_c5cc04295j | c1(C(=O)O[C@@H]2CCCC(=O)C2)ccccc1 | 13 | 13 | [0.15367385 0.20390626 0.27473347 0.26484376] | [0.15090994 0.30507814 0.85073401 0.37695316] | 1H NMR | 600 MHz | not_known | 1.69-1.79 (m, 2H), 1.99-2.07 (m, 2H), 2.28-2.32 (m, 2H), 2.37-2.42 (m, 1H), 2.60-2.66 (m, 1H), 4.83-4.87 (m, 1H), 7.45-7.48 (m, 2H), 7.56-7.59 (m, 1H), 7.96-7.99 (m, 2H) | none | [('m', [], '2H', 1.79, 1.69), ('m', [], '2H', 2.07, 1.99), ('m', [], '2H', 2.32, 2.28), ('m', [], '1H', 2.42, 2.37), ('m', [], '1H', 2.66, 2.6), ('m', [], '1H', 4.87, 4.83), ('m', [], '2H', 7.48, 7.45), ('m', [], '1H', 7.59, 7.56), ('m', [], '2H', 7.99, 7.96)] | 14 | 8 | 14 |
10.1039_c5cc04295j | c1(C(=O)O[C@@H]2CCCC(=O)C2)ccccc1 | 13 | 13 | [0.15367385 0.20390626 0.27473347 0.26484376] | [0.15090994 0.30507814 0.85073401 0.37695316] | 13C NMR | 150 MHz | not_known | 21.2, 32.4, 40.8, 50.2, 68.4, 128.0, 128.7, 133.6, 136.9, 207.3, 212.2 | none | [(21.2, None, None), (32.4, None, None), (40.8, None, None), (50.2, None, None), (68.4, None, None), (128.0, None, None), (128.7, None, None), (133.6, None, None), (136.9, None, None), (207.3, None, None), (212.2, None, None)] | 13 | 11 | 11 |
10.1039_c5cc04295j | CC=C[C@H](O)CC(=O)c1ccccc1 | 13 | 13 | [0.15422663 0.55703126 0.32835347 0.61640629] | [0.15090994 0.65664064 0.85460354 0.7292969 ] | 1H NMR | 600 MHz | not_known | 7.96 (d, J = 7.1 Hz, 2H), 7.58 (t, J = 7.4 Hz, 1H), 7.47 (t, J = 7.8 Hz, 2H), 5.81-5.77 (m, 1H), 5.62-5.58 (m, 1H), 4.70-4.69 (m, 1H), 3.24-3.14 (m, 3H), 1.72 (d, J = 6.5 Hz, 3H) | none | [('d', ['7.1Hz'], '2H', 7.96, 7.96), ('t', ['7.4Hz'], '1H', 7.58, 7.58), ('t', ['7.8Hz'], '2H', 7.47, 7.47), ('m', [], '1H', 5.81, 5.77), ('m', [], '1H', 5.62, 5.58), ('m', [], '1H', 4.7, 4.69), ('m', [], '3H', 3.24, 3.14), ('d', ['6.5Hz'], '3H', 1.72, 1.72)] | 14 | 9 | 14 |
10.1039_c5cc04295j | CC=C[C@H](O)CC(=O)c1ccccc1 | 13 | 13 | [0.15422663 0.55703126 0.32835347 0.61640629] | [0.15090994 0.65664064 0.85460354 0.7292969 ] | 13C NMR | 150 MHz | not_known | 200.3, 136.7, 133.5, 132.0, 128.7, 128.1, 127.2, 68.7, 45.2, 17.7 | none | [(200.3, None, None), (136.7, None, None), (133.5, None, None), (132.0, None, None), (128.7, None, None), (128.1, None, None), (127.2, None, None), (68.7, None, None), (45.2, None, None), (17.7, None, None)] | 12 | 10 | 10 |
10.1039_c5cc04295j | CCCC=C[C@H](CC(c1ccccc1)=O)O | 14 | 14 | [0.15408845 0.12148438 0.35101762 0.18007814] | [0.15035715 0.22148439 0.85460354 0.29414063] | 1H NMR | 600 MHz | not_known | 7.96 (d, J = 7.1 Hz, 2H), 7.59 (t, J = 7.4 Hz, 1H), 7.47 (t, J = 7.8 Hz, 2H), 5.78-5.76 (m, 1H), 5.70-5.59 (m, 1H), 4.73-4.70 (m, 1H), 3.22-3.15 (m, 3H), 2.05-2.01 (m, 2H), 1.43-1.39 (m, 2H), 0.90 (t, J = 7.4 Hz, 3H) | none | [('d', ['7.1Hz'], '2H', 7.96, 7.96), ('t', ['7.4Hz'], '1H', 7.59, 7.59), ('t', ['7.8Hz'], '2H', 7.47, 7.47), ('m', [], '1H', 5.78, 5.76), ('m', [], '1H', 5.7, 5.59), ('m', [], '1H', 4.73, 4.7), ('m', [], '3H', 3.22, 3.15), ('m', [], '2H', 2.05, 2.01), ('m', [], '2H', 1.43, 1.39), ('t', ['7.4Hz'], '3H', 0.9, 0.9)] | 18 | 11 | 18 |
10.1039_c5cc04295j | CCCC=C[C@H](CC(c1ccccc1)=O)O | 14 | 14 | [0.15408845 0.12148438 0.35101762 0.18007814] | [0.15035715 0.22148439 0.85460354 0.29414063] | 13C NMR | 150 MHz | not_known | 200.4, 136.7, 133.5, 132.3, 130.8, 128.7, 128.1, 68.8, 45.3, 34.3, 22.2, 13.7 | none | [(200.4, None, None), (136.7, None, None), (133.5, None, None), (132.3, None, None), (130.8, None, None), (128.7, None, None), (128.1, None, None), (68.8, None, None), (45.3, None, None), (34.3, None, None), (22.2, None, None), (13.7, None, None)] | 14 | 12 | 12 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccccc2)=Nc2ccccc21 | 1 | 1 | [0.11764406 0.51562504 0.24495371 0.57968752] | [0.11488246 0.61093756 0.88039733 0.74609382] | 1H NMR | 500 MHz | CDCl3 | 8.18-8.10 (m, 2H), 7.54-7.49 (m, 1H), 7.46 (dd, J = 8.3, 6.6 Hz, 2H), 7.34 (d, J = 4.3 Hz, 2H), 7.26-7.20 (m, 1H), 7.12 (d, J = 7.6 Hz, 1H), 6.15-5.86 (m, 1H), 2.69-2.44 (m, 2H), 1.79 (s, 3H) | null | [('m', [], '2H', 8.18, 8.1), ('m', [], '1H', 7.54, 7.49), ('dd', ['8.3Hz', '6.6Hz'], '2H', 7.46, 7.46), ('d', ['4.3Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 7.26, 7.2), ('d', ['7.6Hz'], '1H', 7.12, 7.12), ('m', [], '1H', 6.15, 5.86), ('m', [], '2H', 2.69, 2.44), ('s', [], '3H', 1.79, 1.79)] | 15 | 10 | 15 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccccc2)=Nc2ccccc21 | 1 | 1 | [0.11764406 0.51562504 0.24495371 0.57968752] | [0.11488246 0.61093756 0.88039733 0.74609382] | 13C NMR | 126 MHz | CDCl3 | 155.9, 138.4, 132.5, 131.7, 129.3, 128.5, 128.5, 127.9, 127.1, 125.7, 122.7, 115.0 (t, J = 239.3 Hz), 77.6 (t, J = 5.5 Hz), 45.0 (t, J = 21.3 Hz), 27.5 | null | [(155.9, None, None), (138.4, None, None), (132.5, None, None), (131.7, None, None), (129.3, None, None), (128.5, None, None), (128.5, None, None), (127.9, None, None), (127.1, None, None), (125.7, None, None), (122.7, None, None), (115.0, 't', 239.3), (77.6, 't', 5.5), (45.0, 't', 21.3), (27.5, None, None)] | 17 | 15 | 15 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccccc2)=Nc2ccccc21 | 1 | 1 | [0.11764406 0.51562504 0.24495371 0.57968752] | [0.11488246 0.61093756 0.88039733 0.74609382] | 19F NMR | 471 MHz | CDCl3 | -112.6 (d, J = 67.6 Hz, 2F) | null | [(-112.6, 'd', 67.6)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(OC)cc2)=Nc2ccccc21 | 2 | 2 | [0.11764406 0.15039063 0.28665381 0.21718751] | [0.11543478 0.25078126 0.87984499 0.38515626] | 1H NMR | 500 MHz | CDCl3 | 8.13-8.03 (m, 2H), 7.36-7.29 (m, 2H), 7.21 (ddd, J = 7.6, 6.4, 2.2 Hz, 1H), 7.11 (dd, J = 7.4, 1.2 Hz, 1H), 6.99-6.93 (m, 2H), 6.01 (tdd, J = 55.7, 5.2, 4.0 Hz, 1H), 3.87 (s, 3H), 2.67-2.43 (m, 2H), 1.79 (s, 3H) | null | [('m', [], '2H', 8.13, 8.03), ('m', [], '2H', 7.36, 7.29), ('ddd', ['7.6Hz', '6.4Hz', '2.2Hz'], '1H', 7.21, 7.21), ('dd', ['7.4Hz', '1.2Hz'], '1H', 7.11, 7.11), ('m', [], '2H', 6.99, 6.93), ('tdd', ['55.7Hz', '5.2Hz', '4.0Hz'], '1H', 6.01, 6.01), ('s', [], '3H', 3.87, 3.87), ('m', [], '2H', 2.67, 2.43), ('s', [], '3H',... | 17 | 10 | 17 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(OC)cc2)=Nc2ccccc21 | 2 | 2 | [0.11764406 0.15039063 0.28665381 0.21718751] | [0.11543478 0.25078126 0.87984499 0.38515626] | 13C NMR | 126 MHz | CDCl3 | 162.6, 155.9, 138.8, 129.8, 129.3, 128.5, 126.6, 125.5, 124.9, 122.7, 115.1 (t, J = 239.3 Hz), 113.8, 77.6-77.4 (m), 55.5, 44.9 (t, J = 21.3 Hz), 27.3 | null | [(162.6, None, None), (155.9, None, None), (138.8, None, None), (129.8, None, None), (129.3, None, None), (128.5, None, None), (126.6, None, None), (125.5, None, None), (124.9, None, None), (122.7, None, None), (115.1, 't', 239.3), (113.8, None, None), ([77.6, 77.4], 'm', None), (55.5, None, None), (44.9, 't', 21.3), (... | 18 | 16 | 16 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(OC)cc2)=Nc2ccccc21 | 2 | 2 | [0.11764406 0.15039063 0.28665381 0.21718751] | [0.11543478 0.25078126 0.87984499 0.38515626] | 19F NMR | 471 MHz | CDCl3 | -110.4--113.6 (m, 2F) | null | [([-110.4, -113.6], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | O(c1ccc(C2=Nc3ccccc3C(C)(CC(F)F)O2)cc1)C(F)(F)F | 2 | 2 | [0.11764406 0.39218752 0.29190087 0.46093754] | [0.11488246 0.48828129 0.88371117 0.62890625] | 1H NMR | 500 MHz | CDCl3 | 8.22-8.13 (m, 2H), 7.38-7.31 (m, 2H), 7.28 (d, J = 8.5 Hz, 2H), 7.27-7.22 (m, 1H), 7.12 (dd, J = 7.7, 1.2 Hz, 1H), 5.97 (tdd, J = 55.7, 5.2, 4.0 Hz, 1H), 2.71-2.38 (m, 2H), 1.80 (s, 3H) | null | [('m', [], '2H', 8.22, 8.13), ('m', [], '2H', 7.38, 7.31), ('d', ['8.5Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 7.27, 7.22), ('dd', ['7.7Hz', '1.2Hz'], '1H', 7.12, 7.12), ('tdd', ['55.7Hz', '5.2Hz', '4.0Hz'], '1H', 5.97, 5.97), ('m', [], '2H', 2.71, 2.38), ('s', [], '3H', 1.8, 1.8)] | 14 | 9 | 14 |
10.1039_d3qo00731f | O(c1ccc(C2=Nc3ccccc3C(C)(CC(F)F)O2)cc1)C(F)(F)F | 2 | 2 | [0.11764406 0.39218752 0.29190087 0.46093754] | [0.11488246 0.48828129 0.88371117 0.62890625] | 13C NMR | 126 MHz | CDCl3 | 154.7, 151.7, 138.2, 131.0, 129.7, 129.4, 128.3, 127.4, 125.9, 122.8, 120.5 (q, J = 258.0 Hz), 120.5, 115.0 (t, J = 239.4 Hz), 78.0 (t, J = 6.0 Hz), 45.1 (t, J = 21.4 Hz), 27.7 | null | [(154.7, None, None), (151.7, None, None), (138.2, None, None), (131.0, None, None), (129.7, None, None), (129.4, None, None), (128.3, None, None), (127.4, None, None), (125.9, None, None), (122.8, None, None), (120.5, 'q', 258.0), (120.5, None, None), (115.0, 't', 239.4), (78.0, 't', 6.0), (45.1, 't', 21.4), (27.7, No... | 18 | 16 | 16 |
10.1039_d3qo00731f | O(c1ccc(C2=Nc3ccccc3C(C)(CC(F)F)O2)cc1)C(F)(F)F | 2 | 2 | [0.11764406 0.39218752 0.29190087 0.46093754] | [0.11488246 0.48828129 0.88371117 0.62890625] | 19F NMR | 471 MHz | CDCl3 | -57.6 (s, 3F),-112.7--112.7 (m, 2F) | null | [(-57.6, 's', None), ([-112.7, -112.7], 'm', None)] | 5 | 2 | 2 |
10.1039_d3qo00731f | S(c1ccc(C2=Nc3ccccc3C(C)(CC(F)F)O2)cc1)C(F)(F)F | 2 | 2 | [0.11736789 0.63515626 0.29079621 0.70390628] | [0.11543478 0.71484382 0.87984499 0.87109382] | 1H NMR | 500 MHz | CDCl3 | 8.17 (d, J = 8.2 Hz, 2H), 7.73 (d, J = 8.1 Hz, 2H), 7.39-7.31 (m, 2H), 7.26 (td, J = 7.0, 2.2 Hz, 1H), 7.13 (d, J = 7.6 Hz, 1H), 5.97 (tt, J = 55.7, 4.6 Hz, 1H), 2.69-2.42 (m, 2H), 1.80 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 8.17, 8.17), ('d', ['8.1Hz'], '2H', 7.73, 7.73), ('m', [], '2H', 7.39, 7.31), ('td', ['7.0Hz', '2.2Hz'], '1H', 7.26, 7.26), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('tt', ['55.7Hz', '4.6Hz'], '1H', 5.97, 5.97), ('m', [], '2H', 2.69, 2.42), ('s', [], '3H', 1.8, 1.8)] | 14 | 9 | 14 |
10.1039_d3qo00731f | S(c1ccc(C2=Nc3ccccc3C(C)(CC(F)F)O2)cc1)C(F)(F)F | 2 | 2 | [0.11736789 0.63515626 0.29079621 0.70390628] | [0.11543478 0.71484382 0.87984499 0.87109382] | 13C NMR | 126 MHz | CDCl3 | 154.7, 138.1, 135.9, 134.9, 129.5 (q, J = 308.4 Hz), 129.5, 128.8, 128.3, 128.0 (q, J = 2.1 Hz), 127.7, 126.0, 122.8, 115.0 (t, J = 239.5 Hz), 78.1 (t, J = 6.1 Hz), 45.1 (t, J = 21.4 Hz), 27.8 | null | [(154.7, None, None), (138.1, None, None), (135.9, None, None), (134.9, None, None), (129.5, 'q', 308.4), (129.5, None, None), (128.8, None, None), (128.3, None, None), (128.0, 'q', 2.1), (127.7, None, None), (126.0, None, None), (122.8, None, None), (115.0, 't', 239.5), (78.1, 't', 6.1), (45.1, 't', 21.4), (27.8, None... | 18 | 16 | 16 |
10.1039_d3qo00731f | S(c1ccc(C2=Nc3ccccc3C(C)(CC(F)F)O2)cc1)C(F)(F)F | 2 | 2 | [0.11736789 0.63515626 0.29079621 0.70390628] | [0.11543478 0.71484382 0.87984499 0.87109382] | 19F NMR | 471 MHz | CDCl3 | -42.1 (s, 3F),-112.6--112.8 (m, 2F) | null | [(-42.1, 's', None), ([-112.6, -112.8], 'm', None)] | 5 | 2 | 2 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(F)cc2)=Nc2ccccc21 | 3 | 3 | [0.11764406 0.07695313 0.26649417 0.14414063] | [0.11598709 0.17753907 0.87929265 0.31308596] | 1H NMR | 500 MHz | CDCl3 | 8.17-8.10 (m, 2H), 7.37-7.29 (m, 2H), 7.27-7.20 (m, 1H), 7.12 (td, J = 8.3, 2.1 Hz, 3H), 5.98 (tt, J = 55.7, 4.6 Hz, 1H), 2.65-2.41 (m, 2H), 1.79 (s, 3H) | null | [('m', [], '2H', 8.17, 8.1), ('m', [], '2H', 7.37, 7.29), ('m', [], '1H', 7.27, 7.2), ('td', ['8.3Hz', '2.1Hz'], '3H', 7.12, 7.12), ('tt', ['55.7Hz', '4.6Hz'], '1H', 5.98, 5.98), ('m', [], '2H', 2.65, 2.41), ('s', [], '3H', 1.79, 1.79)] | 14 | 9 | 14 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(F)cc2)=Nc2ccccc21 | 3 | 3 | [0.11764406 0.07695313 0.26649417 0.14414063] | [0.11598709 0.17753907 0.87929265 0.31308596] | 13C NMR | 126 MHz | CDCl3 | 165.0 (d, J = 252.3 Hz), 155.0, 138.3, 130.1 (d, J = 9.0 Hz), 129.3, 128.6 (d, J = 3.0 Hz), 128.2, 127.1, 125.6, 122.7, 115.5 (d, J = 22.0 Hz), 114.9 (t, J = 239.4 Hz), 77.7 (t, J = 6.0 Hz), 44.9 (t, J = 21.3 Hz), 27.5 | null | [(165.0, 'd', 252.3), (155.0, None, None), (138.3, None, None), (130.1, 'd', 9.0), (129.3, None, None), (128.6, 'd', 3.0), (128.2, None, None), (127.1, None, None), (125.6, None, None), (122.7, None, None), (115.5, 'd', 22.0), (114.9, 't', 239.4), (77.7, 't', 6.0), (44.9, 't', 21.3), (27.5, None, None)] | 17 | 15 | 15 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(F)cc2)=Nc2ccccc21 | 3 | 3 | [0.11764406 0.07695313 0.26649417 0.14414063] | [0.11598709 0.17753907 0.87929265 0.31308596] | 19F NMR | 471 MHz | CDCl3 | -108.0 (s, 1F),-112.7 (d, J = 30.1 Hz, 2F) | null | [(-108.0, 's', None), (-112.7, 'd', 30.1)] | 3 | 2 | 2 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc(Cl)cc2)=Nc2ccccc21 | 3 | 3 | [0.11736789 0.3203125 0.2703604 0.38671879] | [0.11598709 0.42031251 0.88371117 0.55468754] | 1H NMR | 500 MHz | CDCl3 | 8.10-8.03 (m, 2H), 7.44-7.39 (m, 2H), 7.37-7.30 (m, 2H), 7.27-7.21 (m, 1H), 7.11 (dd, J = 7.7, 1.3 Hz, 1H), 6.14-5.78 (m, 1H), 2.69-2.38 (m, 2H), 1.79 (s, 3H) | null | [('m', [], '2H', 8.1, 8.03), ('m', [], '2H', 7.44, 7.39), ('m', [], '2H', 7.37, 7.3), ('m', [], '1H', 7.27, 7.21), ('dd', ['7.7Hz', '1.3Hz'], '1H', 7.11, 7.11), ('m', [], '1H', 6.14, 5.78), ('m', [], '2H', 2.69, 2.38), ('s', [], '3H', 1.79, 1.79)] | 14 | 9 | 14 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc(Cl)cc2)=Nc2ccccc21 | 3 | 3 | [0.11736789 0.3203125 0.2703604 0.38671879] | [0.11598709 0.42031251 0.88371117 0.55468754] | 13C NMR | 126 MHz | CDCl3 | 155.0, 138.3, 137.9, 131.0, 129.4, 129.3, 128.7, 128.4, 127.3, 125.8, 122.8, 115.0 (t, J = 239.4 Hz), 77.9 (t, J = 6.0 Hz), 45.1 (t, J = 21.4 Hz), 27.6 | null | [(155.0, None, None), (138.3, None, None), (137.9, None, None), (131.0, None, None), (129.4, None, None), (129.3, None, None), (128.7, None, None), (128.4, None, None), (127.3, None, None), (125.8, None, None), (122.8, None, None), (115.0, 't', 239.4), (77.9, 't', 6.0), (45.1, 't', 21.4), (27.6, None, None)] | 17 | 15 | 15 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc(Cl)cc2)=Nc2ccccc21 | 3 | 3 | [0.11736789 0.3203125 0.2703604 0.38671879] | [0.11598709 0.42031251 0.88371117 0.55468754] | 19F NMR | 471 MHz | CDCl3 | -111.3--113.8 (m, 2F) | null | [([-111.3, -113.8], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(Br)cc2)=Nc2ccccc21 | 3 | 3 | [0.11764406 0.56328128 0.27229351 0.63046881] | [0.11488246 0.66328129 0.87929265 0.79921876] | 1H NMR | 500 MHz | CDCl3 | 7.91 (d, J = 8.6 Hz, 2H), 7.50 (d, J = 8.6 Hz, 2H), 7.29-7.22 (m, 2H), 7.19-7.14 (m, 1H), 7.03 (dd, J = 7.6, 1.3 Hz, 1H), 5.89 (tdd, J = 55.7, 5.2, 4.0 Hz, 1H), 2.65-2.25 (m, 2H), 1.71 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 7.91, 7.91), ('d', ['8.6Hz'], '2H', 7.5, 7.5), ('m', [], '2H', 7.29, 7.22), ('m', [], '1H', 7.19, 7.14), ('dd', ['7.6Hz', '1.3Hz'], '1H', 7.03, 7.03), ('tdd', ['55.7Hz', '5.2Hz', '4.0Hz'], '1H', 5.89, 5.89), ('m', [], '2H', 2.65, 2.25), ('s', [], '3H', 1.71, 1.71)] | 14 | 9 | 14 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(Br)cc2)=Nc2ccccc21 | 3 | 3 | [0.11764406 0.56328128 0.27229351 0.63046881] | [0.11488246 0.66328129 0.87929265 0.79921876] | 13C NMR | 126 MHz | CDCl3 | 155.1, 138.2, 132.5, 131.7, 131.4, 129.5, 129.4, 128.3, 127.4, 126.5, 125.8, 122.8, 115.0 (t, J = 239.4 Hz), 77.9 (t, J = 6.0 Hz), 45.0 (t, J = 21.4 Hz), 27.6 | null | [(155.1, None, None), (138.2, None, None), (132.5, None, None), (131.7, None, None), (131.4, None, None), (129.5, None, None), (129.4, None, None), (128.3, None, None), (127.4, None, None), (126.5, None, None), (125.8, None, None), (122.8, None, None), (115.0, 't', 239.4), (77.9, 't', 6.0), (45.0, 't', 21.4), (27.6, No... | 17 | 15 | 16 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(Br)cc2)=Nc2ccccc21 | 3 | 3 | [0.11764406 0.56328128 0.27229351 0.63046881] | [0.11488246 0.66328129 0.87929265 0.79921876] | 19F NMR | 471 MHz | CDCl3 | -112.7 (d, J = 25.0 Hz, 2F) | null | [(-112.7, 'd', 25.0)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc(I)cc2)=Nc2ccccc21 | 3 | 3 | [0.11736789 0.80546878 0.26373258 0.87265631] | [0.11598709 0.88281257 0.71746303 0.89531253] | 1H NMR | 500 MHz | CDCl3 | 7.85 (d, J = 8.6 Hz, 2H), 7.79 (d, J = 8.4 Hz, 2H), 7.38-7.29 (m, 2H), 7.24 (td, J = 7.6, 7.2, 2.0 Hz, 1H), 7.11 (dd, J = 7.7, 1.3 Hz, 1H), 6.11-5.82 (m, 1H), 2.67-2.38 (m, 2H), 1.79 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 7.85, 7.85), ('d', ['8.4Hz'], '2H', 7.79, 7.79), ('m', [], '2H', 7.38, 7.29), ('td', ['7.6Hz', '7.2Hz', '2.0Hz'], '1H', 7.24, 7.24), ('dd', ['7.7Hz', '1.3Hz'], '1H', 7.11, 7.11), ('m', [], '1H', 6.11, 5.82), ('m', [], '2H', 2.67, 2.38), ('s', [], '3H', 1.79, 1.79)] | 14 | 9 | 14 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc(I)cc2)=Nc2ccccc21 | 3 | 3 | [0.11736789 0.80546878 0.26373258 0.87265631] | [0.11598709 0.88281257 0.71746303 0.89531253] | 13C NMR | 126 MHz | CDCl3 | 155.3, 138.2, 137.7, 132.0, 129.5, 129.4, 128.4, 127.4, 125.8, 122.8, 115.0 (t, J = 239.5 Hz), 98.9, 77.9 (t, J = 6.1 Hz), 45.0 (t, J = 21.3 Hz), 27.6 | null | [(155.3, None, None), (138.2, None, None), (137.7, None, None), (132.0, None, None), (129.5, None, None), (129.4, None, None), (128.4, None, None), (127.4, None, None), (125.8, None, None), (122.8, None, None), (115.0, 't', 239.5), (98.9, None, None), (77.9, 't', 6.1), (45.0, 't', 21.3), (27.6, None, None)] | 17 | 15 | 15 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc(I)cc2)=Nc2ccccc21 | 3 | 3 | [0.11736789 0.80546878 0.26373258 0.87265631] | [0.11598709 0.88281257 0.71746303 0.89531253] | 19F NMR | 471 MHz | CDCl3 | -111.7--113.7 (m, 2F) | null | [([-111.7, -113.7], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(-c3ccccc3)cc2)=Nc2ccccc21 | 4 | 4 | [0.11736789 0.22226563 0.27505511 0.28984376] | [0.11433013 0.32148438 0.87929265 0.48085939] | 1H NMR | 500 MHz | CDCl3 | 8.20 (d, J = 8.3 Hz, 2H), 7.68 (d, J = 8.3 Hz, 2H), 7.66-7.62 (m, 2H), 7.47 (t, J = 7.6 Hz, 2H), 7.41-7.31 (m, 3H), 7.26-7.20 (m, 1H), 7.12 (d, J = 7.6 Hz, 1H), 6.03 (tt, J = 55.7, 4.6 Hz, 1H), 2.71-2.43 (m, 2H), 1.81 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 8.2, 8.2), ('d', ['8.3Hz'], '2H', 7.68, 7.68), ('m', [], '2H', 7.66, 7.62), ('t', ['7.6Hz'], '2H', 7.47, 7.47), ('m', [], '3H', 7.41, 7.31), ('m', [], '1H', 7.26, 7.2), ('d', ['7.6Hz'], '1H', 7.12, 7.12), ('tt', ['55.7Hz', '4.6Hz'], '1H', 6.03, 6.03), ('m', [], '2H', 2.71, 2.43), ('s', [], '3H',... | 19 | 12 | 19 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(-c3ccccc3)cc2)=Nc2ccccc21 | 4 | 4 | [0.11736789 0.22226563 0.27505511 0.28984376] | [0.11433013 0.32148438 0.87929265 0.48085939] | 13C NMR | 126 MHz | CDCl3 | 155.8, 144.4, 140.3, 138.5, 131.3, 129.3, 129.0, 128.5, 128.4, 128.0, 127.3, 127.1, 127.1, 125.7, 122.7, 115.1 (t, J = 239.4 Hz), 77.6 (t, J = 6.0 Hz), 45.0 (t, J = 21.3 Hz), 27.5 | null | [(155.8, None, None), (144.4, None, None), (140.3, None, None), (138.5, None, None), (131.3, None, None), (129.3, None, None), (129.0, None, None), (128.5, None, None), (128.4, None, None), (128.0, None, None), (127.3, None, None), (127.1, None, None), (127.1, None, None), (125.7, None, None), (122.7, None, None), (115... | 23 | 19 | 19 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(-c3ccccc3)cc2)=Nc2ccccc21 | 4 | 4 | [0.11736789 0.22226563 0.27505511 0.28984376] | [0.11433013 0.32148438 0.87929265 0.48085939] | 19F NMR | 471 MHz | CDCl3 | -111.7--113.6 (m, 2F) | null | [([-111.7, -113.6], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(C=O)cc2)=Nc2ccccc21 | 4 | 4 | [0.11764406 0.49531254 0.2847207 0.57656251] | [0.11488246 0.61484381 0.87929265 0.75000007] | 1H NMR | 500 MHz | CDCl3 | 10.09 (s, 1H), 8.29 (d, J = 8.1 Hz, 2H), 7.95 (d, J = 8.1 Hz, 2H), 7.36 (d, J = 4.2 Hz, 2H), 7.27 (dt, J = 8.5, 4.2 Hz, 1H), 7.13 (d, J = 7.6 Hz, 1H), 5.98 (tt, J = 55.7, 4.6 Hz, 1H), 2.66-2.47 (m, 2H), 1.82 (s, 3H) | null | [('s', [], '1H', 10.09, 10.09), ('d', ['8.1Hz'], '2H', 8.29, 8.29), ('d', ['8.1Hz'], '2H', 7.95, 7.95), ('d', ['4.2Hz'], '2H', 7.36, 7.36), ('dt', ['8.5Hz', '4.2Hz'], '1H', 7.27, 7.27), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('tt', ['55.7Hz', '4.6Hz'], '1H', 5.98, 5.98), ('m', [], '2H', 2.66, 2.47), ('s', [], '3H', 1.82, ... | 15 | 10 | 15 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(C=O)cc2)=Nc2ccccc21 | 4 | 4 | [0.11764406 0.49531254 0.2847207 0.57656251] | [0.11488246 0.61484381 0.87929265 0.75000007] | 13C NMR | 126 MHz | CDCl3 | 191.9, 154.7, 138.3, 138.1, 138.0, 129.6, 129.5, 128.5, 128.4, 127.8, 126.2, 122.8, 115.0 (t, J = 239.5 Hz), 78.2 (t, J = 6.0 Hz), 45.3 (t, J = 21.5 Hz), 27.8 | null | [(191.9, None, None), (154.7, None, None), (138.3, None, None), (138.1, None, None), (138.0, None, None), (129.6, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (127.8, None, None), (126.2, None, None), (122.8, None, None), (115.0, 't', 239.5), (78.2, 't', 6.0), (45.3, 't', 21.5), (27.8, No... | 18 | 16 | 16 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(C=O)cc2)=Nc2ccccc21 | 4 | 4 | [0.11764406 0.49531254 0.2847207 0.57656251] | [0.11488246 0.61484381 0.87929265 0.75000007] | 19F NMR | 471 MHz | CDCl3 | -112.5--112.9 (m, 2F) | null | [([-112.5, -112.9], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc(C(C)=O)cc2)=Nc2ccccc21 | 4 | 4 | [0.11736789 0.75703129 0.27395048 0.82421882] | [0.11653942 0.85703131 0.88315893 0.91953131] | 1H NMR | 500 MHz | CDCl3 | 8.22 (d, J = 8.3 Hz, 2H), 8.03 (d, J = 8.4 Hz, 2H), 7.39-7.33 (m, 2H), 7.27 (ddd, J = 8.5, 5.5, 3.2 Hz, 1H), 7.14 (d, J = 7.6 Hz, 1H), 6.14-5.84 (m, 1H), 2.66 (s, 3H), 2.64-2.45 (m, 2H), 1.82 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 8.22, 8.22), ('d', ['8.4Hz'], '2H', 8.03, 8.03), ('m', [], '2H', 7.39, 7.33), ('ddd', ['8.5Hz', '5.5Hz', '3.2Hz'], '1H', 7.27, 7.27), ('d', ['7.6Hz'], '1H', 7.14, 7.14), ('m', [], '1H', 6.14, 5.84), ('s', [], '3H', 2.66, 2.66), ('m', [], '2H', 2.64, 2.45), ('s', [], '3H', 1.82, 1.82)] | 17 | 10 | 17 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc(C(C)=O)cc2)=Nc2ccccc21 | 4 | 4 | [0.11736789 0.75703129 0.27395048 0.82421882] | [0.11653942 0.85703131 0.88315893 0.91953131] | 13C NMR | 126 MHz | CDCl3 | 197.9, 154.9, 139.1, 138.1, 136.6, 129.5, 128.4, 128.3, 128.1, 127.7, 126.0, 122.8, 115.0 (t, J = 239.5 Hz), 78.0 (t, J = 6.1 Hz), 45.1 (t, J = 21.4 Hz), 27.7, 27.0 | null | [(197.9, None, None), (154.9, None, None), (139.1, None, None), (138.1, None, None), (136.6, None, None), (129.5, None, None), (128.4, None, None), (128.3, None, None), (128.1, None, None), (127.7, None, None), (126.0, None, None), (122.8, None, None), (115.0, 't', 239.5), (78.0, 't', 6.1), (45.1, 't', 21.4), (27.7, No... | 19 | 17 | 17 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc(C(C)=O)cc2)=Nc2ccccc21 | 4 | 4 | [0.11736789 0.75703129 0.27395048 0.82421882] | [0.11653942 0.85703131 0.88315893 0.91953131] | 19F NMR | 471 MHz | CDCl3 | -112.7 (d, J = 25.8 Hz, 2F) | null | [(-112.7, 'd', 25.8)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(C(=O)OC)cc2)=Nc2ccccc21 | 5 | 5 | [0.11764406 0.15468751 0.30377574 0.23632814] | [0.11488246 0.27500002 0.87929265 0.40976565] | 1H NMR | 500 MHz | CDCl3 | 8.20 (d, J = 8.3 Hz, 2H), 8.11 (d, J = 8.3 Hz, 2H), 7.39-7.33 (m, 2H), 7.26 (td, J = 6.4, 5.6, 2.9 Hz, 1H), 7.13 (d, J = 7.6 Hz, 1H), 5.99 (tt, J = 55.7, 4.6 Hz, 1H), 3.95 (s, 3H), 2.69-2.44 (m, 2H), 1.82 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 8.2, 8.2), ('d', ['8.3Hz'], '2H', 8.11, 8.11), ('m', [], '2H', 7.39, 7.33), ('td', ['6.4Hz', '5.6Hz', '2.9Hz'], '1H', 7.26, 7.26), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('tt', ['55.7Hz', '4.6Hz'], '1H', 5.99, 5.99), ('s', [], '3H', 3.95, 3.95), ('m', [], '2H', 2.69, 2.44), ('s', [], '3H', 1.82, 1.... | 17 | 10 | 17 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(C(=O)OC)cc2)=Nc2ccccc21 | 5 | 5 | [0.11764406 0.15468751 0.30377574 0.23632814] | [0.11488246 0.27500002 0.87929265 0.40976565] | 13C NMR | 126 MHz | CDCl3 | 166.7, 155.0, 138.1, 136.6, 132.6, 129.6, 129.5, 128.4, 127.8, 127.6, 126.0, 122.8, 115.0 (t, J = 239.5 Hz), 78.0 (t, J = 6.1 Hz), 52.5, 45.1 (t, J = 21.3 Hz), 27.8 | null | [(166.7, None, None), (155.0, None, None), (138.1, None, None), (136.6, None, None), (132.6, None, None), (129.6, None, None), (129.5, None, None), (128.4, None, None), (127.8, None, None), (127.6, None, None), (126.0, None, None), (122.8, None, None), (115.0, 't', 239.5), (78.0, 't', 6.1), (52.5, None, None), (45.1, '... | 19 | 17 | 17 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(C(=O)OC)cc2)=Nc2ccccc21 | 5 | 5 | [0.11764406 0.15468751 0.30377574 0.23632814] | [0.11488246 0.27500002 0.87929265 0.40976565] | 19F NMR | 471 MHz | CDCl3 | -112.7 (d, J = 29.6 Hz, 2F) | null | [(-112.7, 'd', 29.6)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc21 | 5 | 5 | [0.11736789 0.41601566 0.28057831 0.48554692] | [0.11377782 0.51562504 0.87929265 0.67578132] | 1H NMR | 500 MHz | CDCl3 | 8.25 (d, J = 8.2 Hz, 2H), 7.71 (d, J = 8.2 Hz, 2H), 7.39-7.33 (m, 2H), 7.27 (ddd, J = 8.5, 6.0, 2.8 Hz, 1H), 7.13 (d, J = 7.6 Hz, 1H), 5.97 (tt, J = 55.7, 4.6 Hz, 1H), 2.76-2.36 (m, 2H), 1.81 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 8.25, 8.25), ('d', ['8.2Hz'], '2H', 7.71, 7.71), ('m', [], '2H', 7.39, 7.33), ('ddd', ['8.5Hz', '6.0Hz', '2.8Hz'], '1H', 7.27, 7.27), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('tt', ['55.7Hz', '4.6Hz'], '1H', 5.97, 5.97), ('m', [], '2H', 2.76, 2.36), ('s', [], '3H', 1.81, 1.81)] | 14 | 9 | 14 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc21 | 5 | 5 | [0.11736789 0.41601566 0.28057831 0.48554692] | [0.11377782 0.51562504 0.87929265 0.67578132] | 13C NMR | 126 MHz | CDCl3 | 154.5, 138.0, 135.9, 133.1 (q, J = 32.6 Hz), 129.5, 128.3, 128.2, 127.7, 126.0, 124.0 (q, J = 272.4 Hz), 125.4 (q, J = 3.8 Hz), 122.8, 115.0 (t, J = 239.5 Hz), 78.1 (t, J = 6.0 Hz), 45.2 (t, J = 21.4 Hz), 27.8 | null | [(154.5, None, None), (138.0, None, None), (135.9, None, None), (133.1, 'q', 32.6), (129.5, None, None), (128.3, None, None), (128.2, None, None), (127.7, None, None), (126.0, None, None), (124.0, 'q', 272.4), (125.4, 'q', 3.8), (122.8, None, None), (115.0, 't', 239.5), (78.1, 't', 6.0), (45.2, 't', 21.4), (27.8, None,... | 18 | 16 | 16 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc21 | 5 | 5 | [0.11736789 0.41601566 0.28057831 0.48554692] | [0.11377782 0.51562504 0.87929265 0.67578132] | 19F NMR | 471 MHz | CDCl3 | -62.8 (s, 3F),-112.6--112.9 (m, 2F) | null | [(-62.8, 's', None), ([-112.6, -112.9], 'm', None)] | 5 | 2 | 2 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21 | 6 | 6 | [0.11736789 0.0756836 0.28361607 0.14541016] | [0.11433013 0.17695313 0.88039733 0.2886719 ] | 1H NMR | 500 MHz | CDCl3 | 8.30 (s, 4H), 7.40-7.34 (m, 2H), 7.31-7.27 (m, 1H), 7.16-7.11 (m, 1H), 5.96 (tt, J = 55.7, 4.6 Hz, 1H), 2.67-2.45 (m, 2H), 1.83 (s, 3H) | null | [('s', [], '4H', 8.3, 8.3), ('m', [], '2H', 7.4, 7.34), ('m', [], '1H', 7.31, 7.27), ('m', [], '1H', 7.16, 7.11), ('tt', ['55.7Hz', '4.6Hz'], '1H', 5.96, 5.96), ('m', [], '2H', 2.67, 2.45), ('s', [], '3H', 1.83, 1.83)] | 14 | 9 | 14 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21 | 6 | 6 | [0.11736789 0.0756836 0.28361607 0.14541016] | [0.11433013 0.17695313 0.88039733 0.2886719 ] | 13C NMR | 126 MHz | CDCl3 | 153.8, 149.7, 138.4, 137.8, 129.6, 128.8, 128.2, 128.2, 126.3, 123.6, 122.9, 114.9 (t, J = 239.6 Hz), 78.4 (d, J = 6.2 Hz), 45.3 (t, J = 21.5 Hz), 28.0 | null | [(153.8, None, None), (149.7, None, None), (138.4, None, None), (137.8, None, None), (129.6, None, None), (128.8, None, None), (128.2, None, None), (128.2, None, None), (126.3, None, None), (123.6, None, None), (122.9, None, None), (114.9, 't', 239.6), (78.4, 'd', 6.2), (45.3, 't', 21.5), (28.0, None, None)] | 17 | 15 | 15 |
10.1039_d3qo00731f | C(C(F)F)C1(C)OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21 | 6 | 6 | [0.11736789 0.0756836 0.28361607 0.14541016] | [0.11433013 0.17695313 0.88039733 0.2886719 ] | 19F NMR | 471 MHz | CDCl3 | -112.6--112.9 (m, 2F) | null | [([-112.6, -112.9], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2cccc(C)c2)=Nc2ccccc21 | 6 | 6 | [0.11764406 0.30039065 0.24522985 0.38203126] | [0.11598709 0.42031251 0.88039733 0.55625002] | 1H NMR | 500 MHz | CDCl3 | 7.96 (d, J = 2.1 Hz, 1H), 7.93-7.89 (m, 1H), 7.37-7.30 (m, 4H), 7.22 (dt, J = 8.4, 4.3 Hz, 1H), 7.11 (d, J = 7.6 Hz, 1H), 6.00 (tdd, J = 55.7, 5.2, 3.9 Hz, 1H), 2.67-2.44 (m, 2H), 2.43 (s, 3H), 1.79 (s, 3H) | null | [('d', ['2.1Hz'], '1H', 7.96, 7.96), ('m', [], '1H', 7.93, 7.89), ('m', [], '4H', 7.37, 7.3), ('dt', ['8.4Hz', '4.3Hz'], '1H', 7.22, 7.22), ('d', ['7.6Hz'], '1H', 7.11, 7.11), ('tdd', ['55.7Hz', '5.2Hz', '3.9Hz'], '1H', 6.0, 6.0), ('m', [], '2H', 2.67, 2.44), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 1.79, 1.79)] | 17 | 12 | 17 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2cccc(C)c2)=Nc2ccccc21 | 6 | 6 | [0.11764406 0.30039065 0.24522985 0.38203126] | [0.11598709 0.42031251 0.88039733 0.55625002] | 13C NMR | 126 MHz | CDCl3 | 156.2, 138.5, 138.2, 132.6, 132.4, 129.3, 128.5, 128.5, 128.4, 127.0, 125.7, 125.1, 122.7, 115.1 (t, J = 239.3 Hz), 77.6 (d, J = 6.0 Hz), 45.0 (t, J = 21.3 Hz), 27.5, 21.6 | null | [(156.2, None, None), (138.5, None, None), (138.2, None, None), (132.6, None, None), (132.4, None, None), (129.3, None, None), (128.5, None, None), (128.5, None, None), (128.4, None, None), (127.0, None, None), (125.7, None, None), (125.1, None, None), (122.7, None, None), (115.1, 't', 239.3), (77.6, 'd', 6.0), (45.0, ... | 18 | 18 | 18 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2cccc(C)c2)=Nc2ccccc21 | 6 | 6 | [0.11764406 0.30039065 0.24522985 0.38203126] | [0.11598709 0.42031251 0.88039733 0.55625002] | 19F NMR | 471 MHz | CDCl3 | -111.5--113.6 (m, 2F) | null | [([-111.5, -113.6], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccccc2C)=Nc2ccccc21 | 6 | 6 | [0.11764406 0.56250004 0.24495371 0.62968753] | [0.11930102 0.63945315 0.64952773 0.65195318] | 1H NMR | 500 MHz | CDCl3 | 7.77 (dd, J = 7.8, 1.5 Hz, 1H), 7.37-7.29 (m, 3H), 7.29-7.22 (m, 3H), 7.11 (dd, J = 7.7, 1.2 Hz, 1H), 5.96 (tdd, J = 55.8, 5.2, 4.0 Hz, 1H), 2.68-2.52 (m, 5H), 1.79 (s, 3H) | null | [('dd', ['7.8Hz', '1.5Hz'], '1H', 7.77, 7.77), ('m', [], '3H', 7.37, 7.29), ('m', [], '3H', 7.29, 7.22), ('dd', ['7.7Hz', '1.2Hz'], '1H', 7.11, 7.11), ('tdd', ['55.8Hz', '5.2Hz', '4.0Hz'], '1H', 5.96, 5.96), ('m', [], '5H', 2.68, 2.52), ('s', [], '3H', 1.79, 1.79)] | 17 | 12 | 17 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccccc2C)=Nc2ccccc21 | 6 | 6 | [0.11764406 0.56250004 0.24495371 0.62968753] | [0.11930102 0.63945315 0.64952773 0.65195318] | 13C NMR | 126 MHz | CDCl3 | 157.7, 138.3, 132.4, 131.6, 130.6, 129.6, 129.3, 127.8, 127.2, 125.9, 125.8, 122.7, 115.2 (d, J = 239.7 Hz), 78.0 (d, J = 6.2 Hz), 45.1 (t, J = 21.5 Hz), 28.1, 21.7 | null | [(157.7, None, None), (138.3, None, None), (132.4, None, None), (131.6, None, None), (130.6, None, None), (129.6, None, None), (129.3, None, None), (127.8, None, None), (127.2, None, None), (125.9, None, None), (125.8, None, None), (122.7, None, None), (115.2, 'd', 239.7), (78.0, 'd', 6.2), (45.1, 't', 21.5), (28.1, No... | 18 | 18 | 17 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccccc2C)=Nc2ccccc21 | 6 | 6 | [0.11764406 0.56250004 0.24495371 0.62968753] | [0.11930102 0.63945315 0.64952773 0.65195318] | 19F NMR | 471 MHz | CDCl3 | -112.5--112.9 (m, 2F) | null | [([-112.5, -112.9], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc3ccccc3c2)=Nc2ccccc21 | 6 | 6 | [0.11764406 0.80781254 0.28030216 0.87187503] | [0.11543478 0.88281257 0.74121278 0.89531253] | 1H NMR | 500 MHz | CDCl3 | 8.59 (d, J = 1.6 Hz, 1H), 8.26 (dd, J = 8.7, 1.6 Hz, 1H), 7.98 (dd, J = 7.3, 2.0 Hz, 1H), 7.90 (dd, J = 12.0, 8.4 Hz, 2H), 7.56 (tt, J = 7.2, 5.4 Hz, 2H), 7.41-7.34 (m, 2H), 7.28-7.23 (m, 1H), 7.15 (d, J = 7.6 Hz, 1H), 6.22-5.91 (m, 1H), 2.74-2.47 (m, 2H), 1.86 (s, 3H) | null | [('d', ['1.6Hz'], '1H', 8.59, 8.59), ('dd', ['8.7Hz', '1.6Hz'], '1H', 8.26, 8.26), ('dd', ['7.3Hz', '2.0Hz'], '1H', 7.98, 7.98), ('dd', ['12.0Hz', '8.4Hz'], '2H', 7.9, 7.9), ('tt', ['7.2Hz', '5.4Hz'], '2H', 7.56, 7.56), ('m', [], '2H', 7.41, 7.34), ('m', [], '1H', 7.28, 7.23), ('d', ['7.6Hz'], '1H', 7.15, 7.15), ('m', ... | 17 | 14 | 17 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc3ccccc3c2)=Nc2ccccc21 | 6 | 6 | [0.11764406 0.80781254 0.28030216 0.87187503] | [0.11543478 0.88281257 0.74121278 0.89531253] | 13C NMR | 126 MHz | CDCl3 | 156.0, 138.6, 135.1, 132.9, 129.8, 129.4, 129.2, 128.6, 128.5, 128.2, 127.9, 127.8, 127.2, 126.6, 125.8, 124.5, 122.8, 115.1 (t, J = 239.4 Hz), 77.8 (d, J = 6.0 Hz), 45.0 (t, J = 21.3 Hz), 27.6 | null | [(156.0, None, None), (138.6, None, None), (135.1, None, None), (132.9, None, None), (129.8, None, None), (129.4, None, None), (129.2, None, None), (128.6, None, None), (128.5, None, None), (128.2, None, None), (127.9, None, None), (127.8, None, None), (127.2, None, None), (126.6, None, None), (125.8, None, None), (124... | 21 | 21 | 21 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccc3ccccc3c2)=Nc2ccccc21 | 6 | 6 | [0.11764406 0.80781254 0.28030216 0.87187503] | [0.11543478 0.88281257 0.74121278 0.89531253] | 19F NMR | 471 MHz | CDCl3 | -112.4--112.8 (m, 2F) | null | [([-112.4, -112.8], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccncc2)=Nc2ccccc21 | 7 | 7 | [0.11736789 0.24882814 0.24881994 0.3125 ] | [0.11433013 0.34687501 0.87984499 0.48125003] | 1H NMR | 500 MHz | CDCl3 | 8.75 (s, 2H), 7.95 (d, J = 5.2 Hz, 2H), 7.35 (d, J = 3.2 Hz, 2H), 7.30-7.26 (m, 1H), 7.13 (d, J = 7.6 Hz, 1H), 5.96 (tt, J = 55.5, 4.6 Hz, 1H), 2.71-2.41 (m, 2H), 1.81 (s, 3H) | null | [('s', [], '2H', 8.75, 8.75), ('d', ['5.2Hz'], '2H', 7.95, 7.95), ('d', ['3.2Hz'], '2H', 7.35, 7.35), ('m', [], '1H', 7.3, 7.26), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('tt', ['55.5Hz', '4.6Hz'], '1H', 5.96, 5.96), ('m', [], '2H', 2.71, 2.41), ('s', [], '3H', 1.81, 1.81)] | 14 | 9 | 14 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccncc2)=Nc2ccccc21 | 7 | 7 | [0.11736789 0.24882814 0.24881994 0.3125 ] | [0.11433013 0.34687501 0.87984499 0.48125003] | 13C NMR | 126 MHz | CDCl3 | 153.9, 150.3, 140.1, 137.7, 129.5, 128.4, 128.1, 126.3, 122.9, 121.5, 114.9 (t, J = 239.6 Hz), 78.3 (t, J = 6.0 Hz), 45.4 (t, J = 21.6 Hz), 27.9 | null | [(153.9, None, None), (150.3, None, None), (140.1, None, None), (137.7, None, None), (129.5, None, None), (128.4, None, None), (128.1, None, None), (126.3, None, None), (122.9, None, None), (121.5, None, None), (114.9, 't', 239.6), (78.3, 't', 6.0), (45.4, 't', 21.6), (27.9, None, None)] | 16 | 14 | 14 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(c2ccncc2)=Nc2ccccc21 | 7 | 7 | [0.11736789 0.24882814 0.24881994 0.3125 ] | [0.11433013 0.34687501 0.87984499 0.48125003] | 19F NMR | 471 MHz | CDCl3 | -112.1--113.4 (m, 2F) | null | [([-112.1, -113.4], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C)=Nc2ccccc21 | 7 | 7 | [0.11736789 0.48906253 0.2374974 0.53437504] | [0.11598709 0.56601565 0.88150191 0.67695317] | 1H NMR | 500 MHz | CDCl3 | 7.31-7.25 (m, 1H), 7.21-7.11 (m, 2H), 7.04 (d, J = 7.6 Hz, 1H), 5.88 (tt, J = 56.2, 4.4 Hz, 1H), 2.42 (dqd, J = 52.1, 15.0, 4.5 Hz, 2H), 2.12 (s, 3H), 1.70 (s, 3H) | null | [('m', [], '1H', 7.31, 7.25), ('m', [], '2H', 7.21, 7.11), ('d', ['7.6Hz'], '1H', 7.04, 7.04), ('tt', ['56.2Hz', '4.4Hz'], '1H', 5.88, 5.88), ('dqd', ['52.1Hz', '15.0Hz', '4.5Hz'], '2H', 2.42, 2.42), ('s', [], '3H', 2.12, 2.12), ('s', [], '3H', 1.7, 1.7)] | 13 | 8 | 13 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C)=Nc2ccccc21 | 7 | 7 | [0.11736789 0.48906253 0.2374974 0.53437504] | [0.11598709 0.56601565 0.88150191 0.67695317] | 13C NMR | 126 MHz | CDCl3 | 159.5, 137.9, 129.3, 127.6, 126.9, 124.9, 122.8, 115.1 (t, J = 239.1 Hz), 77.2 (t, J = 6.2 Hz), 45.7 (t, J = 21.2 Hz), 28.0, 21.8 | null | [(159.5, None, None), (137.9, None, None), (129.3, None, None), (127.6, None, None), (126.9, None, None), (124.9, None, None), (122.8, None, None), (115.1, 't', 239.1), (77.2, 't', 6.2), (45.7, 't', 21.2), (28.0, None, None), (21.8, None, None)] | 12 | 12 | 12 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C)=Nc2ccccc21 | 7 | 7 | [0.11736789 0.48906253 0.2374974 0.53437504] | [0.11598709 0.56601565 0.88150191 0.67695317] | 19F NMR | 471 MHz | CDCl3 | -112.7 (d, J = 12.3 Hz, 2F) | null | [(-112.7, 'd', 12.3)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(CCCCC)=Nc2ccccc21 | 7 | 7 | [0.11764406 0.68359382 0.28002599 0.72890626] | [0.11488246 0.76093754 0.87929265 0.89531253] | 1H NMR | 500 MHz | CDCl3 | 7.30-7.25 (m, 1H), 7.20-7.14 (m, 2H), 7.04 (d, J = 7.5 Hz, 1H), 5.89 (tdd, J = 55.8, 5.5, 3.7 Hz, 1H), 2.56-2.37 (m, 2H), 2.37-2.32 (m, 2H), 1.82-1.63 (m, 5H), 1.41-1.32 (m, 4H), 0.95-0.87 (m, 3H) | null | [('m', [], '1H', 7.3, 7.25), ('m', [], '2H', 7.2, 7.14), ('d', ['7.5Hz'], '1H', 7.04, 7.04), ('tdd', ['55.8Hz', '5.5Hz', '3.7Hz'], '1H', 5.89, 5.89), ('m', [], '2H', 2.56, 2.37), ('m', [], '2H', 2.37, 2.32), ('m', [], '5H', 1.82, 1.63), ('m', [], '4H', 1.41, 1.32), ('m', [], '3H', 0.95, 0.87)] | 21 | 12 | 21 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(CCCCC)=Nc2ccccc21 | 7 | 7 | [0.11764406 0.68359382 0.28002599 0.72890626] | [0.11488246 0.76093754 0.87929265 0.89531253] | 13C NMR | 126 MHz | CDCl3 | 162.3, 137.9, 129.2, 127.8, 126.8, 125.0, 122.7, 115.1 (t, J = 239.1 Hz), 77.0 (dd, J = 7.1, 5.2 Hz), 45.3 (t, J = 21.3 Hz), 35.5, 31.6, 28.0, 26.0, 22.5, 14.1 | null | [(162.3, None, None), (137.9, None, None), (129.2, None, None), (127.8, None, None), (126.8, None, None), (125.0, None, None), (122.7, None, None), (115.1, 't', 239.1), (77.0, 'dd', [7.1, 5.2]), (45.3, 't', 21.3), (35.5, None, None), (31.6, None, None), (28.0, None, None), (26.0, None, None), (22.5, None, None), (14.1,... | 16 | 16 | 16 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(CCCCC)=Nc2ccccc21 | 7 | 7 | [0.11764406 0.68359382 0.28002599 0.72890626] | [0.11488246 0.76093754 0.87929265 0.89531253] | 19F NMR | 471 MHz | CDCl3 | -112.7 (d, J = 69.3 Hz, 2F) | null | [(-112.7, 'd', 69.3)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C2CC2)=Nc2ccccc21 | 8 | 8 | [0.11736789 0.08300781 0.2374974 0.13769532] | [0.11488246 0.17773439 0.88039733 0.31289064] | 1H NMR | 500 MHz | CDCl3 | 7.27 (td, J = 7.6, 1.4 Hz, 1H), 7.14 (t, J = 7.1 Hz, 2H), 7.05-6.98 (m, 1H), 5.84 (tdd, J = 55.8, 5.3, 3.8 Hz, 1H), 2.57-2.29 (m, 2H), 1.71 (tt, J = 8.3, 4.8 Hz, 1H), 1.63 (s, 3H), 1.04 (dt, J = 6.9, 3.3 Hz, 2H), 0.87 (dq, J = 7.1, 3.7 Hz, 2H) | null | [('td', ['7.6Hz', '1.4Hz'], '1H', 7.27, 7.27), ('t', ['7.1Hz'], '2H', 7.14, 7.14), ('m', [], '1H', 7.05, 6.98), ('tdd', ['55.8Hz', '5.3Hz', '3.8Hz'], '1H', 5.84, 5.84), ('m', [], '2H', 2.57, 2.29), ('tt', ['8.3Hz', '4.8Hz'], '1H', 1.71, 1.71), ('s', [], '3H', 1.63, 1.63), ('dt', ['6.9Hz', '3.3Hz'], '2H', 1.04, 1.04), (... | 15 | 9 | 15 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C2CC2)=Nc2ccccc21 | 8 | 8 | [0.11736789 0.08300781 0.2374974 0.13769532] | [0.11488246 0.17773439 0.88039733 0.31289064] | 13C NMR | 126 MHz | CDCl3 | 162.5, 138.3, 129.3, 127.8, 126.3, 124.5, 122.6, 115.1 (t, J = 239.1 Hz), 45.0 (t, J = 21.4 Hz), 27.7, 14.7, 7.0, 6.9 | null | [(162.5, None, None), (138.3, None, None), (129.3, None, None), (127.8, None, None), (126.3, None, None), (124.5, None, None), (122.6, None, None), (115.1, 't', 239.1), (45.0, 't', 21.4), (27.7, None, None), (14.7, None, None), (7.0, None, None), (6.9, None, None)] | 14 | 13 | 13 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C2CC2)=Nc2ccccc21 | 8 | 8 | [0.11736789 0.08300781 0.2374974 0.13769532] | [0.11488246 0.17773439 0.88039733 0.31289064] | 19F NMR | 471 MHz | CDCl3 | -112.4--112.8 (m, 2F) | null | [([-112.4, -112.8], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C2CCCCC2)=Nc2ccccc21 | 8 | 8 | [0.11736789 0.32187502 0.24550602 0.38437502] | [0.11653942 0.42031251 0.88039733 0.55625002] | 1H NMR | 500 MHz | CDCl3 | 7.31-7.24 (m, 1H), 7.20-7.14 (m, 2H), 7.03 (d, J = 7.6 Hz, 1H), 5.90 (tdd, J = 55.9, 5.3, 3.9 Hz, 1H), 2.58-2.35 (m, 2H), 2.30 (tt, J = 11.8, 3.5 Hz, 1H), 1.98-1.90 (m, 2H), 1.81 (dq, J = 11.6, 4.5, 4.1 Hz, 2H), 1.73-1.68 (m, 1H), 1.65 (s, 3H), 1.55-1.44 (m, 2H), 1.35-1.22 (m, 3H) | null | [('m', [], '1H', 7.31, 7.24), ('m', [], '2H', 7.2, 7.14), ('d', ['7.6Hz'], '1H', 7.03, 7.03), ('tdd', ['55.9Hz', '5.3Hz', '3.9Hz'], '1H', 5.9, 5.9), ('m', [], '2H', 2.58, 2.35), ('tt', ['11.8Hz', '3.5Hz'], '1H', 2.3, 2.3), ('m', [], '2H', 1.98, 1.9), ('dq', ['11.6Hz', '4.5Hz', '4.1Hz'], '2H', 1.81, 1.81), ('m', [], '1H... | 21 | 11 | 21 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C2CCCCC2)=Nc2ccccc21 | 8 | 8 | [0.11736789 0.32187502 0.24550602 0.38437502] | [0.11653942 0.42031251 0.88039733 0.55625002] | 13C NMR | 126 MHz | CDCl3 | 164.9, 138.1, 129.2, 128.0, 126.7, 125.1, 122.7, 76.8 (dd, J = 7.2, 5.0 Hz), 44.0, 29.6, 27.8, 25.9, 25.9, 25.9 | null | [(164.9, None, None), (138.1, None, None), (129.2, None, None), (128.0, None, None), (126.7, None, None), (125.1, None, None), (122.7, None, None), (76.8, 'dd', [7.2, 5.0]), (44.0, None, None), (29.6, None, None), (27.8, None, None), (25.9, None, None), (25.9, None, None), (25.9, None, None)] | 17 | 15 | 14 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C2CCCCC2)=Nc2ccccc21 | 8 | 8 | [0.11736789 0.32187502 0.24550602 0.38437502] | [0.11653942 0.42031251 0.88039733 0.55625002] | 19F NMR | 471 MHz | CDCl3 | -111.8--113.4 (m, 2F) | null | [([-111.8, -113.4], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C23CC4CC(CC(C4)C2)C3)=Nc2ccccc21 | 8 | 8 | [0.11792022 0.56484376 0.2532385 0.62812504] | [0.11543478 0.66328129 0.88094957 0.79921876] | 1H NMR | 500 MHz | CDCl3 | 7.26 (t, J = 7.6 Hz, 1H), 7.16 (dd, J = 19.4, 7.5 Hz, 2H), 7.01 (d, J = 7.6 Hz, 1H), 5.91 (tt, J = 56.0, 4.6 Hz, 1H), 2.56-2.38 (m, 2H), 2.06 (s, 3H), 1.94 (d, J = 3.0 Hz, 6H), 1.79-1.71 (m, 6H), 1.62 (s, 3H) | null | [('t', ['7.6Hz'], '1H', 7.26, 7.26), ('dd', ['19.4Hz', '7.5Hz'], '2H', 7.16, 7.16), ('d', ['7.6Hz'], '1H', 7.01, 7.01), ('tt', ['56.0Hz', '4.6Hz'], '1H', 5.91, 5.91), ('m', [], '2H', 2.56, 2.38), ('s', [], '3H', 2.06, 2.06), ('d', ['3.0Hz'], '6H', 1.94, 1.94), ('m', [], '6H', 1.79, 1.71), ('s', [], '3H', 1.62, 1.62)] | 25 | 10 | 25 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C23CC4CC(CC(C4)C2)C3)=Nc2ccccc21 | 8 | 8 | [0.11792022 0.56484376 0.2532385 0.62812504] | [0.11543478 0.66328129 0.88094957 0.79921876] | 13C NMR | 126 MHz | CDCl3 | 166.5, 138.5, 129.1, 128.3, 126.6, 125.4, 122.5, 115.2 (t, J = 239.0 Hz), 76.5 (dd, J = 7.2, 5.2 Hz), 44.9 (t, J = 21.3 Hz), 39.2, 39.1, 36.8, 28.3, 27.7 | null | [(166.5, None, None), (138.5, None, None), (129.1, None, None), (128.3, None, None), (126.6, None, None), (125.4, None, None), (122.5, None, None), (115.2, 't', 239.0), (76.5, 'dd', [7.2, 5.2]), (44.9, 't', 21.3), (39.2, None, None), (39.1, None, None), (36.8, None, None), (28.3, None, None), (27.7, None, None)] | 21 | 15 | 15 |
10.1039_d3qo00731f | C(F)(F)CC1(C)OC(C23CC4CC(CC(C4)C2)C3)=Nc2ccccc21 | 8 | 8 | [0.11792022 0.56484376 0.2532385 0.62812504] | [0.11543478 0.66328129 0.88094957 0.79921876] | 19F NMR | 471 MHz | CDCl3 | -112.0--112.8 (m, 2F) | null | [([-112.0, -112.8], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)CC1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21 | 8 | 8 | [0.11764406 0.80781254 0.24412523 0.89531253] | [0.11598709 0.90625007 0.61362696 0.91875003] | 1H NMR | 500 MHz | CDCl3 | 8.28-8.20 (m, 2H), 7.51 (t, J = 7.2 Hz, 1H), 7.46 (dd, J = 8.3, 6.4 Hz, 2H), 7.39-7.35 (m, 2H), 7.34-7.31 (m, 2H), 7.30-7.21 (m, 5H), 6.05 (tt, J = 55.6, 4.3 Hz, 1H), 3.01 (td, J = 15.1, 4.3 Hz, 2H) | null | [('m', [], '2H', 8.28, 8.2), ('t', ['7.2Hz'], '1H', 7.51, 7.51), ('dd', ['8.3Hz', '6.4Hz'], '2H', 7.46, 7.46), ('m', [], '2H', 7.39, 7.35), ('m', [], '2H', 7.34, 7.31), ('m', [], '5H', 7.3, 7.21), ('tt', ['55.6Hz', '4.3Hz'], '1H', 6.05, 6.05), ('td', ['15.1Hz', '4.3Hz'], '2H', 3.01, 3.01)] | 17 | 12 | 17 |
10.1039_d3qo00731f | C(F)(F)CC1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21 | 8 | 8 | [0.11764406 0.80781254 0.24412523 0.89531253] | [0.11598709 0.90625007 0.61362696 0.91875003] | 13C NMR | 126 MHz | CDCl3 | 156.0, 142.1, 139.2, 132.2, 131.8, 129.6, 128.7, 128.5, 128.5, 128.0, 126.8, 126.6, 125.9, 125.6, 124.5, 115.4 (t, J = 240.0 Hz), 81.0 (t, J = 6.5 Hz), 44.9 (t, J = 22.4 Hz) | null | [(156.0, None, None), (142.1, None, None), (139.2, None, None), (132.2, None, None), (131.8, None, None), (129.6, None, None), (128.7, None, None), (128.5, None, None), (128.5, None, None), (128.0, None, None), (126.8, None, None), (126.6, None, None), (125.9, None, None), (125.6, None, None), (124.5, None, None), (115... | 22 | 18 | 18 |
10.1039_d3qo00731f | C(F)(F)CC1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21 | 8 | 8 | [0.11764406 0.80781254 0.24412523 0.89531253] | [0.11598709 0.90625007 0.61362696 0.91875003] | 19F NMR | 471 MHz | CDCl3 | -110.2--112.3 (m, 2F) | null | [([-110.2, -112.3], 'm', None)] | 2 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)(F)CC1(C)OC(C)=Nc2ccccc21 | 9 | 9 | [0.11764406 0.66875003 0.22810796 0.71875007] | [0.11488246 0.76015626 0.88039733 0.87109382] | 1H NMR | 500 MHz | CDCl3 | 7.32-7.26 (m, 1H), 7.21-7.11 (m, 2H), 7.06 (dd, J = 7.6, 1.4 Hz, 1H), 2.79-2.67 (m, 1H), 2.54-2.43 (m, 1H), 2.13 (s, 3H), 1.82 (s, 3H) | null | [('m', [], '1H', 7.32, 7.26), ('m', [], '2H', 7.21, 7.11), ('dd', ['7.6Hz', '1.4Hz'], '1H', 7.06, 7.06), ('m', [], '1H', 2.79, 2.67), ('m', [], '1H', 2.54, 2.43), ('s', [], '3H', 2.13, 2.13), ('s', [], '3H', 1.82, 1.82)] | 12 | 7 | 12 |
10.1039_d3qo00731f | C(F)(F)(F)CC1(C)OC(C)=Nc2ccccc21 | 9 | 9 | [0.11764406 0.66875003 0.22810796 0.71875007] | [0.11488246 0.76015626 0.88039733 0.87109382] | 13C NMR | 126 MHz | CDCl3 | 159.5, 137.8, 129.4, 127.5, 126.8, 125.1 (q, J = 279.1 Hz), 124.8, 122.8, 76.3 (q, J = 2.0 Hz), 44.3 (q, J = 26.9 Hz), 27.1 (q, J = 1.7 Hz), 21.6 | null | [(159.5, None, None), (137.8, None, None), (129.4, None, None), (127.5, None, None), (126.8, None, None), (125.1, 'q', 279.1), (124.8, None, None), (122.8, None, None), (76.3, 'q', 2.0), (44.3, 'q', 26.9), (27.1, 'q', 1.7), (21.6, None, None)] | 12 | 12 | 12 |
10.1039_d3qo00731f | C(F)(F)(F)CC1(C)OC(C)=Nc2ccccc21 | 9 | 9 | [0.11764406 0.66875003 0.22810796 0.71875007] | [0.11488246 0.76015626 0.88039733 0.87109382] | 19F NMR | 471 MHz | CDCl3 | 60.4 (t, J = 279.1 Hz, 3F) | null | [(60.4, 't', 279.1)] | 3 | 1 | 1 |
10.1039_d3qo00731f | C(F)(F)(F)CC1(C)OC(c2ccccc2)=Nc2ccccc21 | 10 | 10 | [0.11681558 0.07636719 0.24495371 0.14472657] | [0.11598709 0.17802735 0.88039733 0.31328128] | 1H NMR | 500 MHz | CDCl3 | 8.19-8.14 (m, 2H), 7.50 (dd, J = 8.5, 6.0 Hz, 1H), 7.45 (dd, J = 8.4, 6.6 Hz, 2H), 7.34 (d, J = 3.6 Hz, 2H), 7.23 (ddd, J = 10.9, 5.5, 3.0 Hz, 1H), 7.13 (d, J = 7.6 Hz, 1H), 2.90-2.56 (m, 2H), 1.92 (s, 3H) | null | [('m', [], '2H', 8.19, 8.14), ('dd', ['8.5Hz', '6.0Hz'], '1H', 7.5, 7.5), ('dd', ['8.4Hz', '6.6Hz'], '2H', 7.45, 7.45), ('d', ['3.6Hz'], '2H', 7.34, 7.34), ('ddd', ['10.9Hz', '5.5Hz', '3.0Hz'], '1H', 7.23, 7.23), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('m', [], '2H', 2.9, 2.56), ('s', [], '3H', 1.92, 1.92)] | 14 | 9 | 14 |
10.1039_d3qo00731f | C(F)(F)(F)CC1(C)OC(c2ccccc2)=Nc2ccccc21 | 10 | 10 | [0.11681558 0.07636719 0.24495371 0.14472657] | [0.11598709 0.17802735 0.88039733 0.31328128] | 13C NMR | 126 MHz | CDCl3 | 155.8, 138.4, 132.3, 131.7, 129.5, 128.4, 128.1, 127.1, 125.3 (q, J = 279.2 Hz), 125.7, 122.7, 76.7 (q, J = 2.1 Hz), 43.7 (q, J = 27.1 Hz), 26.4 (q, J = 1.9 Hz) | null | [(155.8, None, None), (138.4, None, None), (132.3, None, None), (131.7, None, None), (129.5, None, None), (128.4, None, None), (128.1, None, None), (127.1, None, None), (125.3, 'q', 279.2), (125.7, None, None), (122.7, None, None), (76.7, 'q', 2.1), (43.7, 'q', 27.1), (26.4, 'q', 1.9)] | 17 | 15 | 14 |
10.1039_d3qo00731f | C(F)(F)(F)CC1(C)OC(c2ccccc2)=Nc2ccccc21 | 10 | 10 | [0.11681558 0.07636719 0.24495371 0.14472657] | [0.11598709 0.17802735 0.88039733 0.31328128] | 19F NMR | 471 MHz | CDCl3 | -59.9 (s, 3F) | null | [(-59.9, 's', None)] | 3 | 1 | 1 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccccc3c2=O)cc1 | 2 | 2 | [0.15520178 0.12207032 0.34630433 0.19726564] | [0.15464947 0.09238282 0.73679422 0.10839845] | 1H NMR | 500 MHz | CDCl3 | 8.24 (d, J = 8.0 Hz, 1H), 8.05 (d, J = 1.3 Hz, 1H), 7.71-7.66 (m, 1H), 7.48-7.40 (m, 2H), 7.37-7.33 (m, 2H), 7.11 (d, J = 7.7 Hz, 2H), 2.31 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.24, 8.24), ('d', ['1.3Hz'], '1H', 8.05, 8.05), ('m', [], '1H', 7.71, 7.66), ('m', [], '2H', 7.48, 7.4), ('m', [], '2H', 7.37, 7.33), ('d', ['7.7Hz'], '2H', 7.11, 7.11), ('s', [], '3H', 2.31, 2.31)] | 12 | 8 | 12 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccccc3c2=O)cc1 | 2 | 2 | [0.15520178 0.12207032 0.34630433 0.19726564] | [0.15464947 0.09238282 0.73679422 0.10839845] | 13C NMR | 126 MHz | CDCl3 | 175.3, 156.4, 156.4, 137.7, 134.0, 131.1, 130.2, 129.9, 126.6, 125.8, 123.7, 121.2, 118.3, 21.2 | null | [(175.3, None, None), (156.4, None, None), (156.4, None, None), (137.7, None, None), (134.0, None, None), (131.1, None, None), (130.2, None, None), (129.9, None, None), (126.6, None, None), (125.8, None, None), (123.7, None, None), (121.2, None, None), (118.3, None, None), (21.2, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.202100694 | CCc1ccc2occ(Sc3ccc(C)cc3)c(=O)c2c1 | 3 | 3 | [0.15520178 0.1201172 0.38717598 0.19453126] | [0.40540253 0.12167969 0.84836274 0.21914064] | 1H NMR | 500 MHz | CDCl3 | 8.08-8.02 (m, 2H), 7.51 (dd, J = 8.6, 2.2 Hz, 1H), 7.35 (dd, J = 18.3, 8.4 Hz, 3H), 7.10 (d, J = 8.0 Hz, 2H), 2.75 (q, J = 7.6 Hz, 2H), 2.30 (s, 3H), 1.27 (t, J = 7.6 Hz, 3H) | null | [('m', [], '2H', 8.08, 8.02), ('dd', ['8.6Hz', '2.2Hz'], '1H', 7.51, 7.51), ('dd', ['18.3Hz', '8.4Hz'], '3H', 7.35, 7.35), ('d', ['8.0Hz'], '2H', 7.1, 7.1), ('q', ['7.6Hz'], '2H', 2.75, 2.75), ('s', [], '3H', 2.3, 2.3), ('t', ['7.6Hz'], '3H', 1.27, 1.27)] | 16 | 9 | 16 |
10.1002_ajoc.202100694 | CCc1ccc2occ(Sc3ccc(C)cc3)c(=O)c2c1 | 3 | 3 | [0.15520178 0.1201172 0.38717598 0.19453126] | [0.40540253 0.12167969 0.84836274 0.21914064] | 13C NMR | 126 MHz | CDCl3 | 175.4, 156.6, 154.9, 142.1, 137.6, 134.2, 130.9, 130.3, 130.1, 124.6, 123.5, 120.8, 118.1, 28.5, 21.2, 15.6 | null | [(175.4, None, None), (156.6, None, None), (154.9, None, None), (142.1, None, None), (137.6, None, None), (134.2, None, None), (130.9, None, None), (130.3, None, None), (130.1, None, None), (124.6, None, None), (123.5, None, None), (120.8, None, None), (118.1, None, None), (28.5, None, None), (21.2, None, None), (15.6,... | 18 | 16 | 16 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccc(C(C)(C)C)cc3c2=O)cc1 | 3 | 3 | [0.15685874 0.37070315 0.38496669 0.4449219 ] | [0.40264093 0.37148439 0.85001971 0.46914064] | 1H NMR | 500 MHz | CDCl3 | 8.24 (d, J = 2.4 Hz, 1H), 8.10 (s, 1H), 7.76 (dd, J = 8.9, 2.5 Hz, 1H), 7.42 (d, J = 8.8 Hz, 1H), 7.36 (d, J = 8.1 Hz, 2H), 7.12 (d, J = 7.9 Hz, 2H), 2.33 (s, 3H), 1.38 (s, 9H) | null | [('d', ['2.4Hz'], '1H', 8.24, 8.24), ('s', [], '1H', 8.1, 8.1), ('dd', ['8.9Hz', '2.5Hz'], '1H', 7.76, 7.76), ('d', ['8.8Hz'], '1H', 7.42, 7.42), ('d', ['8.1Hz'], '2H', 7.36, 7.36), ('d', ['7.9Hz'], '2H', 7.12, 7.12), ('s', [], '3H', 2.33, 2.33), ('s', [], '9H', 1.38, 1.38)] | 20 | 8 | 20 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccc(C(C)(C)C)cc3c2=O)cc1 | 3 | 3 | [0.15685874 0.37070315 0.38496669 0.4449219 ] | [0.40264093 0.37148439 0.85001971 0.46914064] | 13C NMR | 126 MHz | CDCl3 | 175.5, 156.7, 154.7, 149.2, 137.5, 131.9, 130.9, 130.4, 130.1, 123.1, 122.2, 120.7, 117.8, 35.0, 31.4, 21.2 | null | [(175.5, None, None), (156.7, None, None), (154.7, None, None), (149.2, None, None), (137.5, None, None), (131.9, None, None), (130.9, None, None), (130.4, None, None), (130.1, None, None), (123.1, None, None), (122.2, None, None), (120.7, None, None), (117.8, None, None), (35.0, None, None), (31.4, None, None), (21.2,... | 20 | 16 | 16 |
10.1002_ajoc.202100694 | O(c1cccc2occ(Sc3ccc(C)cc3)c(=O)c12)C | 3 | 3 | [0.15492562 0.62109375 0.34685664 0.69765626] | [0.3623216 0.62187503 0.84836274 0.71875007] | 1H NMR | 500 MHz | CDCl3 | 7.83 (s, 1H), 7.54 (t, J = 8.4 Hz, 1H), 7.35 (d, J = 8.2 Hz, 2H), 7.10 (d, J = 7.9 Hz, 2H), 6.98 (d, J = 8.5 Hz, 1H), 6.81 (d, J = 8.1 Hz, 1H), 3.95 (s, 3H), 2.30 (s, 3H) | null | [('s', [], '1H', 7.83, 7.83), ('t', ['8.4Hz'], '1H', 7.54, 7.54), ('d', ['8.2Hz'], '2H', 7.35, 7.35), ('d', ['7.9Hz'], '2H', 7.1, 7.1), ('d', ['8.5Hz'], '1H', 6.98, 6.98), ('d', ['8.1Hz'], '1H', 6.81, 6.81), ('s', [], '3H', 3.95, 3.95), ('s', [], '3H', 2.3, 2.3)] | 14 | 8 | 14 |
10.1002_ajoc.202100694 | O(c1cccc2occ(Sc3ccc(C)cc3)c(=O)c12)C | 3 | 3 | [0.15492562 0.62109375 0.34685664 0.69765626] | [0.3623216 0.62187503 0.84836274 0.71875007] | 13C NMR | 126 MHz | CDCl3 | 174.4, 160.3, 158.5, 154.0, 137.7, 134.0, 131.6, 130.1, 130.1, 122.8, 114.4, 110.1, 106.9, 56.6, 21.2 | null | [(174.4, None, None), (160.3, None, None), (158.5, None, None), (154.0, None, None), (137.7, None, None), (134.0, None, None), (131.6, None, None), (130.1, None, None), (130.1, None, None), (122.8, None, None), (114.4, None, None), (110.1, None, None), (106.9, None, None), (56.6, None, None), (21.2, None, None)] | 17 | 15 | 15 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccc(F)cc3c2=O)cc1 | 4 | 4 | [0.15658258 0.3433594 0.37143488 0.41718751] | [0.38883294 0.34179691 0.84836274 0.44179689] | 1H NMR | 500 MHz | CDCl3 | 8.02 (s, 1H), 7.86 (dd, J = 8.2, 3.1 Hz, 1H), 7.47 (dd, J = 9.2, 4.2 Hz, 1H), 7.42-7.38 (m, 1H), 7.35 (d, J = 8.1 Hz, 2H), 7.12 (d, J = 8.1 Hz, 2H), 2.32 (s, 3H) | null | [('s', [], '1H', 8.02, 8.02), ('dd', ['8.2Hz', '3.1Hz'], '1H', 7.86, 7.86), ('dd', ['9.2Hz', '4.2Hz'], '1H', 7.47, 7.47), ('m', [], '1H', 7.42, 7.38), ('d', ['8.1Hz'], '2H', 7.35, 7.35), ('d', ['8.1Hz'], '2H', 7.12, 7.12), ('s', [], '3H', 2.32, 2.32)] | 11 | 7 | 11 |
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