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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.3c03688 | C(=C[C@H](CC(=O)Nc1ccc(-c2ccc(F)cc2F)c2cccnc12)c1ccccc1)c1ccccc1 | 47 | 47 | [0.15050707 0.23710939 0.31371747 0.3042969 ] | [0.14802163 0.33046876 0.84615348 0.37968753] | 19F NMR | 376 MHz | CDCl3 | -109.20,-109.22,-110.14,-110.16,-110.18,-110.20,-110.22 | null | [(-109.2, None, None), (-109.22, None, None), (-110.14, None, None), (-110.16, None, None), (-110.18, None, None), (-110.2, None, None), (-110.22, None, None)] | 2 | 2 | 7 |
10.1002_ajoc.201900702 | C[C@H](O)C(=O)c1ccccc1 | 2 | 2 | [0.09867188 0.0975586 0.18739365 0.14541016] | [0.09397322 0.15751954 0.90656513 0.32226562] | 13C NMR | 125 MHz | CDCl3 | 202.3, 134.0, 133.3, 128.8, 128.6, 69.3, 22.3 | 25 ºC, CDCl3 | [(202.3, None, None), (134.0, None, None), (133.3, None, None), (128.8, None, None), (128.6, None, None), (69.3, None, None), (22.3, None, None)] | 9 | 7 | 7 |
10.1002_ajoc.201900702 | Cc1ccc(C(=O)[C@@H](C)O)cc1 | 2 | 2 | [0.09749721 0.35390626 0.20480634 0.40156251] | [0.09397322 0.41328126 0.90656513 0.57890628] | 1H NMR | 300 MHz | CDCl3 | 7.44 (ddd, J=8.1, 2.1, 1.8 Hz, 2H; Ar-H), 6.94-6.88 (m, 2H; Ar-H), 4.74 (q, J=6.9 Hz, 1H; 2-H), 3.45 (brs, 1H; OH), 2.04 (s, 3H; p-Me), 1.05 (d, J=6.9 Hz, 3H; 3-H) | none | [('ddd', ['8.1Hz', '2.1Hz', '1.8Hz'], '2H', 7.44, 7.44), ('m', [], '2H', 6.94, 6.88), ('q', ['6.9Hz'], '1H', 4.74, 4.74), ('brs', [], '1H', 3.45, 3.45), ('s', [], '3H', 2.04, 2.04), ('d', ['6.9Hz'], '3H', 1.05, 1.05)] | 12 | 6 | 12 |
10.1002_ajoc.201900702 | Cc1ccc(C(=O)[C@@H](C)O)cc1 | 2 | 2 | [0.09749721 0.35390626 0.20480634 0.40156251] | [0.09397322 0.41328126 0.90656513 0.57890628] | 13C NMR | 75 MHz | CDCl3 | 201.9, 145.0, 130.7, 130.0, 128.8, 69.1, 22.4, 21.7 | none | [(201.9, None, None), (145.0, None, None), (130.7, None, None), (130.0, None, None), (128.8, None, None), (69.1, None, None), (22.4, None, None), (21.7, None, None)] | 10 | 8 | 8 |
10.1002_ajoc.201900702 | COc1ccc(C(=O)[C@@H](C)O)cc1 | 2 | 2 | [0.0979118 0.60976564 0.22829964 0.66054689] | [0.09342044 0.67031251 0.90656513 0.85625003] | 13C NMR | 125 MHz | CDCl3 | 200.6, 164.1, 131.0, 126.0, 114.0, 68.8, 55.5, 22.6 | none | [(200.6, None, None), (164.1, None, None), (131.0, None, None), (126.0, None, None), (114.0, None, None), (68.8, None, None), (55.5, None, None), (22.6, None, None)] | 10 | 8 | 8 |
10.1002_ajoc.201900702 | C[C@H](O)C(=O)c1ccc(F)cc1 | 3 | 3 | [0.09756631 0.07460938 0.20922861 0.12558594] | [0.09397322 0.13593751 0.90656513 0.32226562] | 13C NMR | 125 MHz | CDCl3 | 200.7, 166.1 (1JC,F=255.0 Hz), 131.3 (3JC,F=10.4 Hz), 129.7 (4JC,F=3.1 Hz), 116.0 (2JC,F=22.6 Hz), 69.2, 22.2 | 83% ee, TMS used as internal standard | [(200.7, None, None), (166.1, None, 255.0), (131.3, None, 10.4), (129.7, None, 3.1), (116.0, None, 22.6), (69.2, None, None), (22.2, None, None)] | 9 | 7 | 7 |
10.1002_ajoc.201900702 | Cc1cccc(C(=O)[C@@H](C)O)c1 | 3 | 3 | [0.09770451 0.35468751 0.20494454 0.40156251] | [0.09397322 0.41328126 0.90656513 0.59843753] | 13C NMR | 125 MHz | CDCl3 | 202.5, 138.7, 134.7, 133.3, 129.0, 128.6, 125.8, 69.3, 22.3, 21.3 | none | [(202.5, None, None), (138.7, None, None), (134.7, None, None), (133.3, None, None), (129.0, None, None), (128.6, None, None), (125.8, None, None), (69.3, None, None), (22.3, None, None), (21.3, None, None)] | 10 | 10 | 10 |
10.1002_ajoc.201900702 | COc1cccc(C(=O)[C@@H](C)O)c1 | 3 | 3 | [0.0979809 0.63242193 0.22871422 0.68007814] | [0.09397322 0.69218753 0.90656513 0.87656256] | 1H NMR | 500 MHz | CDCl3 | 7.50-7.46 (m, 2H; Ar-H), 7.42-7.39 (m, 1H; Ar-H), 7.20-7.13 (m, 1H; Ar-H), 5.15 (q, J=7.5 Hz, 1H; 2-H), 3.89 (s, 1H; OH), 3.87 (s, 3H; OMe), 1.45 (d, J=7.5 Hz, 3H; 3-H) | none | [('m', [], '2H', 7.5, 7.46), ('m', [], '1H', 7.42, 7.39), ('m', [], '1H', 7.2, 7.13), ('q', ['7.5Hz'], '1H', 5.15, 5.15), ('s', [], '1H', 3.89, 3.89), ('s', [], '3H', 3.87, 3.87), ('d', ['7.5Hz'], '3H', 1.45, 1.45)] | 12 | 8 | 12 |
10.1002_ajoc.201900702 | COc1cccc(C(=O)[C@@H](C)O)c1 | 3 | 3 | [0.0979809 0.63242193 0.22871422 0.68007814] | [0.09397322 0.69218753 0.90656513 0.87656256] | 13C NMR | 125 MHz | CDCl3 | 202.2, 159.9, 134.6, 129.8, 121.1, 120.3, 113.0, 69.4, 55.4, 22.3 | none | [(202.2, None, None), (159.9, None, None), (134.6, None, None), (129.8, None, None), (121.1, None, None), (120.3, None, None), (113.0, None, None), (69.4, None, None), (55.4, None, None), (22.3, None, None)] | 10 | 10 | 10 |
10.1002_ajoc.201900702 | Cc1ccccc1C(=O)[C@H](C)O | 4 | 4 | [0.09839549 0.37578128 0.18711726 0.42382816] | [0.09397322 0.43476563 0.90656513 0.60039065] | 13C NMR | 75 MHz | CDCl3 | 205.6, 138.9, 134.1, 132.1, 132.0, 128.2, 125.7, 70.6, 20.9, 20.9 | none | [(205.6, None, None), (138.9, None, None), (134.1, None, None), (132.1, None, None), (132.0, None, None), (128.2, None, None), (125.7, None, None), (70.6, None, None), (20.9, None, None), (20.9, None, None)] | 10 | 10 | 10 |
10.1002_ajoc.201900702 | COc1ccccc1C(=O)[C@@H](C)O | 4 | 4 | [0.09867188 0.63203129 0.18739365 0.68046878] | [0.09397322 0.69140632 0.90656513 0.85703131] | 13C NMR | 75 MHz | CDCl3 | 203.9, 158.6, 134.6, 131.1, 124.1, 121.0, 111.6, 72.9, 55.5, 20.5 | none | [(203.9, None, None), (158.6, None, None), (134.6, None, None), (131.1, None, None), (124.1, None, None), (121.0, None, None), (111.6, None, None), (72.9, None, None), (55.5, None, None), (20.5, None, None)] | 10 | 10 | 10 |
10.1002_ajoc.201900702 | C(C(=O)O[C@H](C)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.09867188 0.07836914 0.24156645 0.14394532] | [0.09397322 0.15888673 0.90656513 0.3433594 ] | 13C NMR | 75 MHz | CDCl3 | 196.6, 172.0, 138.3, 138.2, 134.3, 133.4, 128.7, 128.7, 128.6, 128.6, 128.5, 128.4, 127.3, 127.2, 127.2, 72.2, 56.5, 16.9 | 25 ºC, CDCl3 | [(196.6, None, None), (172.0, None, None), (138.3, None, None), (138.2, None, None), (134.3, None, None), (133.4, None, None), (128.7, None, None), (128.7, None, None), (128.6, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.3, None, None), (127.2, None, None), (127.2, None, None), (72.... | 23 | 13 | 18 |
10.1002_ajoc.201900702 | CC(C)C(=O)O[C@H](C)C(=O)c1ccccc1 | 5 | 5 | [0.09867188 0.37734376 0.22194263 0.44296877] | [0.09397322 0.45859377 0.90656513 0.64296876] | 13C NMR | 75 MHz | CDCl3 | 197.1, 176.5, 134.4, 134.4, 128.7, 128.4, 71.0, 33.6, 18.8, 18.7, 16.9 | none | [(197.1, None, None), (176.5, None, None), (134.4, None, None), (134.4, None, None), (128.7, None, None), (128.4, None, None), (71.0, None, None), (33.6, None, None), (18.8, None, None), (18.7, None, None), (16.9, None, None)] | 13 | 10 | 11 |
10.1002_ajoc.201900702 | c1ccc(C(c2ccccc2)C(O[C@@H](C(c2ccc(C)cc2)=O)C)=O)cc1 | 6 | 6 | [0.09922466 0.44140629 0.2600847 0.50703129] | [0.09397322 0.52265629 0.90656513 0.68515631] | 13C NMR | 75 MHz | CDCl3 | 196.2, 171.9, 144.3, 138.3, 138.3, 131.8, 129.3, 128.7, 128.6, 128.6, 128.5, 128.4, 127.3, 72.2, 56.6, 21.6, 17.0 | none | [(196.2, None, None), (171.9, None, None), (144.3, None, None), (138.3, None, None), (138.3, None, None), (131.8, None, None), (129.3, None, None), (128.7, None, None), (128.6, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.3, None, None), (72.2, None, None), (56.6, None, None), (21.6,... | 24 | 14 | 17 |
10.1002_ajoc.201900702 | COc1cccc(C(=O)[C@@H](C)OC(=O)C(c2ccccc2)c2ccccc2)c1 | 7 | 7 | [0.0981191 0.78359376 0.28385441 0.84921881] | [0.09397322 0.86406253 0.90545962 0.89843757] | 13C NMR | 75 MHz | CDCl3 | 196.4, 171.9, 159.8, 138.3, 138.2, 135.6, 129.6, 128.7, 128.6, 128.5, 128.4, 127.3, 127.1, 120.8, 120.1, 112.5, 72.2, 56.5, 55.3, 16.9 | none | [(196.4, None, None), (171.9, None, None), (159.8, None, None), (138.3, None, None), (138.2, None, None), (135.6, None, None), (129.6, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.3, None, None), (127.1, None, None), (120.8, None, None), (120.1, None, None), (112... | 24 | 16 | 20 |
10.1002_ajoc.201900702 | CC1=CC=CC=C1C(=O)[C@@H](C)OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 | 8 | 8 | [0.09860278 0.56953129 0.24294841 0.63515626] | [0.09342044 0.65078126 0.90656513 0.83515629] | 13C NMR | 75 MHz | CDCl3 | 200.9, 172.2, 138.3, 138.3, 138.3, 135.8, 131.6, 131.4, 128.7, 128.6, 128.6, 128.5, 127.3, 127.2, 125.5, 74.0, 56.6, 20.4, 16.1 | 25 ºC, CDCl3 | [(200.9, None, None), (172.2, None, None), (138.3, None, None), (138.3, None, None), (138.3, None, None), (135.8, None, None), (131.6, None, None), (131.4, None, None), (128.7, None, None), (128.6, None, None), (128.6, None, None), (128.5, None, None), (127.3, None, None), (127.2, None, None), (125.5, None, None), (74.... | 24 | 16 | 19 |
10.1002_ajoc.201900702 | COc1ccccc1C(=O)[C@@H](C)OC(=O)C(c1ccccc1)c1ccccc1 | 9 | 9 | [0.09874098 0.07841797 0.24184286 0.14404298] | [0.09397322 0.15869141 0.90656513 0.36484377] | 13C NMR | 75 MHz | CDCl3 | 198.0, 171.8, 158.2, 138.6, 138.5, 134.0, 131.1, 128.7, 128.6, 128.5, 128.4, 127.1, 127.0, 125.5, 120.8, 111.3, 75.7, 56.7, 55.4, 15.9 | none | [(198.0, None, None), (171.8, None, None), (158.2, None, None), (138.6, None, None), (138.5, None, None), (134.0, None, None), (131.1, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.1, None, None), (127.0, None, None), (125.5, None, None), (120.8, None, None), (111... | 24 | 16 | 20 |
10.1021_acs.orglett.8b04010 | CN1C(=O)C(C)(CC(F)(F)F)c2ccccc21 | 2 | 2 | [0.16486737 0.85312506 0.31095588 0.92500004] | [0.34133345 0.83437501 0.84836274 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 7.31 (td, J = 7.7, 1.3 Hz, 1H), 7.27 (d, J = 7.3 Hz, 1H), 7.09 (td, J = 7.5, 1.0 Hz, 1H), 6.88 (d, J = 7.8 Hz, 1H), 3.23 (s, 3H), 2.82 (dq, J = 15.1, 10.7 Hz, 1H), 2.65 (dq, J = 15.2, 10.5 Hz, 1H), 1.41 (s, 3H) | null | [('td', ['7.7Hz', '1.3Hz'], '1H', 7.31, 7.31), ('d', ['7.3Hz'], '1H', 7.27, 7.27), ('td', ['7.5Hz', '1.0Hz'], '1H', 7.09, 7.09), ('d', ['7.8Hz'], '1H', 6.88, 6.88), ('s', [], '3H', 3.23, 3.23), ('dq', ['15.1Hz', '10.7Hz'], '1H', 2.82, 2.82), ('dq', ['15.2Hz', '10.5Hz'], '1H', 2.65, 2.65), ('s', [], '3H', 1.41, 1.41)] | 12 | 7 | 12 |
10.1021_acs.orglett.8b04010 | CN1C(=O)C(C)(CC(F)(F)F)c2ccccc21 | 2 | 2 | [0.16486737 0.85312506 0.31095588 0.92500004] | [0.34133345 0.83437501 0.84836274 0.90312503] | 13C NMR | 101 MHz | CDCl3 | 178.50, 142.88, 131.01, 128.54, 125.27 (q, J = 278.1 Hz), 123.56, 122.66, 108.47, 44.38 (q, J = 2.1 Hz), 40.64 (q, J = 28.5 Hz), 26.42, 25.01 | null | [(178.5, None, None), (142.88, None, None), (131.01, None, None), (128.54, None, None), (125.27, 'q', 278.1), (123.56, None, None), (122.66, None, None), (108.47, None, None), (44.38, 'q', 2.1), (40.64, 'q', 28.5), (26.42, None, None), (25.01, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.8b04010 | CN1C(=O)C(C)(CC(F)(F)F)c2cc(C(F)(F)F)ccc21 | 3 | 3 | [0.17218561 0.35351566 0.34575201 0.41484378] | [0.39214686 0.33046876 0.84946742 0.45468752] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.57 (m, 1H), 7.50 (d, J = 1.7 Hz, 1H), 6.97 (d, J = 8.2 Hz, 1H), 3.28 (s, 3H), 2.87 (dq, J = 15.2, 10.6 Hz, 1H), 2.69 (dq, J = 15.2, 10.3 Hz, 1H), 1.44 (s, 3H) | null | [('m', [], '1H', 7.66, 7.57), ('d', ['1.7Hz'], '1H', 7.5, 7.5), ('d', ['8.2Hz'], '1H', 6.97, 6.97), ('s', [], '3H', 3.28, 3.28), ('dq', ['15.2Hz', '10.6Hz'], '1H', 2.87, 2.87), ('dq', ['15.2Hz', '10.3Hz'], '1H', 2.69, 2.69), ('s', [], '3H', 1.44, 1.44)] | 11 | 6 | 11 |
10.1021_acs.orglett.8b04010 | CN1C(=O)C(C)(CC(F)(F)F)c2cc(C(F)(F)F)ccc21 | 3 | 3 | [0.17218561 0.35351566 0.34575201 0.41484378] | [0.39214686 0.33046876 0.84946742 0.45468752] | 13C NMR | 101 MHz | CDCl3 | 178.36, 145.86, 131.54, 126.38 (q, J = 4.3 Hz), 125.01 (q, J = 32.5 Hz), 125.00 (q, J = 276.6Hz), 124.28 (q, J = 269.9 Hz), 120.66 (q, J = 1.7 Hz), 108.30, 44.32 (q, J = 2.7 Hz), 40.57 (q, J = 28.5 Hz), 26.63, 24.89 | null | [(178.36, None, None), (145.86, None, None), (131.54, None, None), (126.38, 'q', 4.3), (125.01, 'q', 32.5), (125.0, 'q', 276.6), (124.28, 'q', 269.9), (120.66, 'q', 1.7), (108.3, None, None), (44.32, 'q', 2.7), (40.57, 'q', 28.5), (26.63, None, None), (24.89, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.8b04010 | CN1C(=O)C(C)(CC(F)(F)F)c2cc(Br)ccc21 | 3 | 3 | [0.18005616 0.87187503 0.34575201 0.93125006] | [0.38938526 0.84843753 0.85001971 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.44 (dd, J = 8.3, 2.0 Hz, 1H), 7.38 (d, J = 1.9 Hz, 1H), 6.77 (d, J = 8.3 Hz, 1H), 3.22 (s, 3H), 2.83 (dq, J = 15.2, 10.6 Hz, 1H), 2.63 (dq, J = 15.2, 10.4 Hz, 1H), 1.41 (s, 3H) | null | [('dd', ['8.3Hz', '2.0Hz'], '1H', 7.44, 7.44), ('d', ['1.9Hz'], '1H', 7.38, 7.38), ('d', ['8.3Hz'], '1H', 6.77, 6.77), ('s', [], '3H', 3.22, 3.22), ('dq', ['15.2Hz', '10.6Hz'], '1H', 2.83, 2.83), ('dq', ['15.2Hz', '10.4Hz'], '1H', 2.63, 2.63), ('s', [], '3H', 1.41, 1.41)] | 11 | 6 | 11 |
10.1021_acs.orglett.8b04010 | CN1C(=O)C(C)(CC(F)(F)F)c2cc(Br)ccc21 | 3 | 3 | [0.18005616 0.87187503 0.34575201 0.93125006] | [0.38938526 0.84843753 0.85001971 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 177.83, 141.95, 133.05, 131.45, 126.84, 125.05(q, J = 276.3), 115.34, 109.93, 44.54 (q, J = 2.3), 40.60(q, J = 28.2), 26.55, 24.95 | null | [(177.83, None, None), (141.95, None, None), (133.05, None, None), (131.45, None, None), (126.84, None, None), (125.05, 'q', 276.3), (115.34, None, None), (109.93, None, None), (44.54, 'q', 2.3), (40.6, 'q', 28.2), (26.55, None, None), (24.95, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C)C(=O)N(CCO)c2ccccc21 | 5 | 5 | [0.1668005 0.67070315 0.29631941 0.7527344 ] | [0.33774339 0.66328129 0.84836274 0.78906257] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.28 (m, 1H), 7.26 (d, J = 7.1 Hz, 1H), 7.09 (td, J = 7.6, 0.9 Hz, 1H), 6.98 (d, J = 7.9 Hz, 1H), 4.01-3.80 (m, 4H), 2.85 (dq, J = 15.2, 10.7 Hz, 1H), 2.74-2.56 (m, 2H), 1.41 (s, 3H) | null | [('m', [], '1H', 7.33, 7.28), ('d', ['7.1Hz'], '1H', 7.26, 7.26), ('td', ['7.6Hz', '0.9Hz'], '1H', 7.09, 7.09), ('d', ['7.9Hz'], '1H', 6.98, 6.98), ('m', [], '4H', 4.01, 3.8), ('dq', ['15.2Hz', '10.7Hz'], '1H', 2.85, 2.85), ('m', [], '2H', 2.74, 2.56), ('s', [], '3H', 1.41, 1.41)] | 14 | 9 | 14 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C)C(=O)N(CCO)c2ccccc21 | 5 | 5 | [0.1668005 0.67070315 0.29631941 0.7527344 ] | [0.33774339 0.66328129 0.84836274 0.78906257] | 13C NMR | 101 MHz | CDCl3 | 179.59, 142.25, 130.98, 128.56, 125.23 (q, J = 278.6 Hz), 123.68, 122.82, 109.01, 60.32, 44.37 (q, J = 2.6 Hz), 43.08, 40.70 (q, J = 28.0 Hz), 25.19 | null | [(179.59, None, None), (142.25, None, None), (130.98, None, None), (128.56, None, None), (125.23, 'q', 278.6), (123.68, None, None), (122.82, None, None), (109.01, None, None), (60.32, None, None), (44.37, 'q', 2.6), (43.08, None, None), (40.7, 'q', 28.0), (25.19, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C(=O)OCC)CN(C(C)=O)c2ccccc21 | 5 | 5 | [0.18005616 0.82421882 0.31095588 0.91484378] | [0.33691491 0.81250007 0.84836274 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.21 (d, J = 8.1 Hz, 1H), 7.38-7.34 (m, 1H), 7.31 (td, J = 7.8, 1.3 Hz, 1H), 7.08 (td, J = 7.6, 1.1 Hz, 1H), 4.86 (d, J = 11.2 Hz, 1H), 4.21 (qd, J = 7.1, 1.7 Hz, 2H), 4.05 (d, J = 11.2 Hz, 1H), 3.35 (dq, J = 15.3, 10.7 Hz, 1H), 2.66-2.48 (m, 1H), 2.30 (s, 3H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.1Hz'], '1H', 8.21, 8.21), ('m', [], '1H', 7.38, 7.34), ('td', ['7.8Hz', '1.3Hz'], '1H', 7.31, 7.31), ('td', ['7.6Hz', '1.1Hz'], '1H', 7.08, 7.08), ('d', ['11.2Hz'], '1H', 4.86, 4.86), ('qd', ['7.1Hz', '1.7Hz'], '2H', 4.21, 4.21), ('d', ['11.2Hz'], '1H', 4.05, 4.05), ('dq', ['15.3Hz', '10.7Hz'], '1H', 3.35, 3... | 16 | 9 | 16 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C(=O)OCC)CN(C(C)=O)c2ccccc21 | 5 | 5 | [0.18005616 0.82421882 0.31095588 0.91484378] | [0.33691491 0.81250007 0.84836274 0.90000006] | 13C NMR | 101 MHz | CDCl3 | 170.18, 168.51, 141.83, 130.33, 130.13, 125.52 (q, J = 278.4 Hz), 124.11, 123.76, 117.53, 62.52, 55.13, 50.91, 41.03 (q, J = 28.0 Hz), 24.22, 13.88 | null | [(170.18, None, None), (168.51, None, None), (141.83, None, None), (130.33, None, None), (130.13, None, None), (125.52, 'q', 278.4), (124.11, None, None), (123.76, None, None), (117.53, None, None), (62.52, None, None), (55.13, None, None), (50.91, None, None), (41.03, 'q', 28.0), (24.22, None, None), (13.88, None, Non... | 15 | 15 | 15 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C(=O)OCC)CN(C(C)=O)c2ccccc21 | 5 | 5 | [0.18005616 0.82421882 0.31095588 0.91484378] | [0.33691491 0.81250007 0.84836274 0.90000006] | 19F NMR | 471 MHz | CDCl3 | -61.73 | null | [(-61.73, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C(=O)OCC)CN(C(C)=O)c2ccc(Br)cc21 | 6 | 6 | [0.15603027 0.64531253 0.31896452 0.73750004] | [0.34354273 0.62695312 0.84836274 0.74960943] | 1H NMR | 400 MHz | CDCl3 | 8.10 (d, J = 8.6 Hz, 1H), 7.46 (d, J = 2.0 Hz, 1H), 7.42 (dd, J = 8.7, 2.1 Hz, 1H), 4.85 (d, J = 11.2 Hz, 1H), 4.24 (qq, J = 6.8, 3.6 Hz, 2H), 4.07 (d, J = 11.2 Hz, 1H), 3.29 (dq, J = 15.3, 10.6 Hz, 1H), 2.56 (dq, J = 15.3, 10.0 Hz, 1H), 2.29 (s, 3H), 1.30 (d, J = 7.1 Hz, 3H) | null | [('d', ['8.6Hz'], '1H', 8.1, 8.1), ('d', ['2.0Hz'], '1H', 7.46, 7.46), ('dd', ['8.7Hz', '2.1Hz'], '1H', 7.42, 7.42), ('d', ['11.2Hz'], '1H', 4.85, 4.85), ('qq', ['6.8Hz', '3.6Hz'], '2H', 4.24, 4.24), ('d', ['11.2Hz'], '1H', 4.07, 4.07), ('dq', ['15.3Hz', '10.6Hz'], '1H', 3.29, 3.29), ('dq', ['15.3Hz', '10.0Hz'], '1H', ... | 15 | 8 | 15 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C(=O)OCC)CN(C(C)=O)c2ccc(Br)cc21 | 6 | 6 | [0.15603027 0.64531253 0.31896452 0.73750004] | [0.34354273 0.62695312 0.84836274 0.74960943] | 13C NMR | 101 MHz | CDCl3 | 169.63, 168.53, 140.99, 133.07, 132.32, 126.97, 125.31 (d, J = 278.7 Hz), 118.89, 116.25, 62.87, 55.18, 50.79, 41.00 (q, J = 28.5 Hz), 24.11, 13.89 | null | [(169.63, None, None), (168.53, None, None), (140.99, None, None), (133.07, None, None), (132.32, None, None), (126.97, None, None), (125.31, 'd', 278.7), (118.89, None, None), (116.25, None, None), (62.87, None, None), (55.18, None, None), (50.79, None, None), (41.0, 'q', 28.5), (24.11, None, None), (13.89, None, None... | 15 | 15 | 15 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C(=O)OCC)CN(C(C)=O)c2ccc(C)cc21 | 6 | 6 | [0.16735281 0.84218751 0.31703139 0.93281254] | [0.34575201 0.83046876 0.84836274 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 8.2 Hz, 1H), 7.13 (d, J = 1.7 Hz, 1H), 7.13-7.09 (m, 1H), 4.83 (d, J = 11.2 Hz, 1H), 4.25-4.18 (m, 2H), 4.03 (d, J = 11.2 Hz, 1H), 3.34 (dq, J = 15.3, 10.8 Hz, 1H), 2.52 (dq, J = 15.3, 10.1 Hz, 1H), 2.33 (s, 3H), 2.28 (s, 3H), 1.27 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.2Hz'], '1H', 8.07, 8.07), ('d', ['1.7Hz'], '1H', 7.13, 7.13), ('m', [], '1H', 7.13, 7.09), ('d', ['11.2Hz'], '1H', 4.83, 4.83), ('m', [], '2H', 4.25, 4.18), ('d', ['11.2Hz'], '1H', 4.03, 4.03), ('dq', ['15.3Hz', '10.8Hz'], '1H', 3.34, 3.34), ('dq', ['15.3Hz', '10.1Hz'], '1H', 2.52, 2.52), ('s', [], '3H', 2.3... | 18 | 9 | 18 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C(=O)OCC)CN(C(C)=O)c2ccc(C)cc21 | 6 | 6 | [0.16735281 0.84218751 0.31703139 0.93281254] | [0.34575201 0.83046876 0.84836274 0.89921878] | 13C NMR | 101 MHz | CDCl3 | 170.28, 168.18, 139.56, 133.90, 130.65, 130.46, 125.54 (q, J = 279.3 Hz), 124.15, 117.24, 62.47, 55.24, 50.85, 41.04 (q, J = 28.1 Hz), 24.10, 21.09, 13.89 | null | [(170.28, None, None), (168.18, None, None), (139.56, None, None), (133.9, None, None), (130.65, None, None), (130.46, None, None), (125.54, 'q', 279.3), (124.15, None, None), (117.24, None, None), (62.47, None, None), (55.24, None, None), (50.85, None, None), (41.04, 'q', 28.1), (24.1, None, None), (21.09, None, None)... | 16 | 16 | 16 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C(=O)OCC)CN(C(C)=O)c2ccc(C)cc21 | 6 | 6 | [0.16735281 0.84218751 0.31703139 0.93281254] | [0.34575201 0.83046876 0.84836274 0.89921878] | 19F NMR | 471 MHz | CDCl3 | -61.68 | null | [(-61.68, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.8b04010 | C(C(F)(F)F)C1(C(=O)OCC)CN(C(C)=O)c2ccc(CCCC)cc21 | 7 | 7 | [0.16182962 0.22558596 0.34160962 0.31777345] | [0.37861501 0.20039063 0.84725811 0.34296876] | 1H NMR | 400 MHz | CDCl3 | 8.08 (d, J = 8.2 Hz, 1H), 7.14 (d, J = 1.7 Hz, 1H), 7.11 (dd, J = 8.3, 1.8 Hz, 1H), 4.84 (d, J = 11.2 Hz, 1H), 4.20 (qd, J = 7.1, 1.9 Hz, 2H), 4.03 (d, J = 11.1 Hz, 1H), 3.35 (dq, J = 15.3, 10.8 Hz, 1H), 2.58 (t, J = 7.7 Hz, 2H), 2.56-2.46 (m, 1H), 2.28 (s, 3H), 1.62-1.50 (m, 2H), 1.34 (p, J = 7.4 Hz, 2H), 1.26 (t, J =... | null | [('d', ['8.2Hz'], '1H', 8.08, 8.08), ('d', ['1.7Hz'], '1H', 7.14, 7.14), ('dd', ['8.3Hz', '1.8Hz'], '1H', 7.11, 7.11), ('d', ['11.2Hz'], '1H', 4.84, 4.84), ('qd', ['7.1Hz', '1.9Hz'], '2H', 4.2, 4.2), ('d', ['11.1Hz'], '1H', 4.03, 4.03), ('dq', ['15.3Hz', '10.8Hz'], '1H', 3.35, 3.35), ('t', ['7.7Hz'], '2H', 2.58, 2.58),... | 24 | 12 | 24 |
10.1021_acs.orglett.8b04010 | C(C(F)(F)F)C1(C(=O)OCC)CN(C(C)=O)c2ccc(CCCC)cc21 | 7 | 7 | [0.16182962 0.22558596 0.34160962 0.31777345] | [0.37861501 0.20039063 0.84725811 0.34296876] | 13C NMR | 101 MHz | CDCl3 | 170.25, 168.16, 139.71, 139.06, 130.35, 130.09, 125.57 (q, J = 278.7 Hz), 123.52, 117.22, 62.38, 55.30, 50.89, 40.99 (q, J = 28.0 Hz), 35.23, 33.77, 24.06, 22.20, 13.91, 13.87 | null | [(170.25, None, None), (168.16, None, None), (139.71, None, None), (139.06, None, None), (130.35, None, None), (130.09, None, None), (125.57, 'q', 278.7), (123.52, None, None), (117.22, None, None), (62.38, None, None), (55.3, None, None), (50.89, None, None), (40.99, 'q', 28.0), (35.23, None, None), (33.77, None, None... | 19 | 19 | 19 |
10.1021_acs.orglett.8b04010 | C(C(F)(F)F)C1(C(=O)OCC)CN(C(C)=O)c2ccc(CCCC)cc21 | 7 | 7 | [0.16182962 0.22558596 0.34160962 0.31777345] | [0.37861501 0.20039063 0.84725811 0.34296876] | 19F NMR | 471 MHz | CDCl3 | -61.75 | null | [(-61.75, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.8b04010 | C(C(F)(F)F)C1(C(=O)OCC)CN(C(=O)OC(C)(C)C)c2ccccc21 | 7 | 7 | [0.17591376 0.65703128 0.30515654 0.72890626] | [0.1502309 0.57031254 0.84946742 0.62187503] | 19F NMR | 471 MHz | CDCl3 | -61.52 | null | [(-61.52, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.8b04010 | C(C(F)(F)F)C1(C(=O)OCC)CN(C(=O)OC(C)(C)C)c2ccccc21 | 7 | 7 | [0.17591376 0.65703128 0.30515654 0.72890626] | [0.1502309 0.57031254 0.84946742 0.62187503] | 1H NMR | 400 MHz | CDCl3 | 7.87 (s, 1H), 7.32 (dd, J = 7.7, 1.3 Hz, 1H), 7.30-7.25 (m, 1H), 6.98 (td, J = 7.5, 1.1 Hz, 1H), 4.76 (d, J = 12.1 Hz, 1H), 4.20 (q, J = 7.1 Hz, 2H), 3.99 (d, J = 12.1 Hz, 1H), 3.27 (dq, J = 15.2, 10.7 Hz, 1H), 2.54 (dq, J = 15.2, 10.1 Hz, 1H), 1.58 (s, 9H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 7.87, 7.87), ('dd', ['7.7Hz', '1.3Hz'], '1H', 7.32, 7.32), ('m', [], '1H', 7.3, 7.25), ('td', ['7.5Hz', '1.1Hz'], '1H', 6.98, 6.98), ('d', ['12.1Hz'], '1H', 4.76, 4.76), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('d', ['12.1Hz'], '1H', 3.99, 3.99), ('dq', ['15.2Hz', '10.7Hz'], '1H', 3.27, 3.27), ('dq', ['15.2H... | 22 | 9 | 22 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C)C(=O)N(C)C(=O)c2ccccc21 | 7 | 7 | [0.17370449 0.86250004 0.29742406 0.93750007] | [0.34133345 0.84843753 0.84725811 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 8.29 (dd, J = 7.9, 1.4 Hz, 1H), 7.67 (td, J = 7.6, 1.5 Hz, 1H), 7.49 (ddd, J = 8.1, 7.4, 1.1 Hz, 1H), 7.43 (dd, J = 7.9, 1.2 Hz, 1H), 3.41 (s, 3H), 3.41-3.28 (m, 1H), 2.81 (dq, J = 15.1, 9.8 Hz, 1H), 1.67 (s, 3H) | null | [('dd', ['7.9Hz', '1.4Hz'], '1H', 8.29, 8.29), ('td', ['7.6Hz', '1.5Hz'], '1H', 7.67, 7.67), ('ddd', ['8.1Hz', '7.4Hz', '1.1Hz'], '1H', 7.49, 7.49), ('dd', ['7.9Hz', '1.2Hz'], '1H', 7.43, 7.43), ('s', [], '3H', 3.41, 3.41), ('m', [], '1H', 3.41, 3.28), ('dq', ['15.1Hz', '9.8Hz'], '1H', 2.81, 2.81), ('s', [], '3H', 1.67... | 12 | 7 | 12 |
10.1021_acs.orglett.8b04010 | C(F)(F)(F)CC1(C)C(=O)N(C)C(=O)c2ccccc21 | 7 | 7 | [0.17370449 0.86250004 0.29742406 0.93750007] | [0.34133345 0.84843753 0.84725811 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 174.57, 163.74, 140.37, 133.82, 129.30, 128.07, 125.65, 124.22, 123.58, 44.76, 44.49, 44.22, 43.57, 43.55, 31.18, 27.42 | null | [(174.57, None, None), (163.74, None, None), (140.37, None, None), (133.82, None, None), (129.3, None, None), (128.07, None, None), (125.65, None, None), (124.22, None, None), (123.58, None, None), (44.76, None, None), (44.49, None, None), (44.22, None, None), (43.57, None, None), (43.55, None, None), (31.18, None, Non... | 13 | 13 | 16 |
10.1021_ol101620r | C(Cc1c[nH]c2ccccc12)(NC(=O)OC(C)(C)C)C(=O)Sc1ccncc1 | 1 | 1 | [0.09749721 0.77421878 0.27611543 0.88515626] | [0.29518645 0.77226565 0.90656513 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 8.82 (s, 1H), 8.58 (br s, 1H), 7.56 (d, J = 7.6 Hz, 2H), 7.36 (d, J = 7.4 Hz, 1H), 7.24-7.20 (m, 3H), 7.13 (dd, J =8.4, 6.8Hz, 1H), 7.04 (s, 1H), 5.35 (d, J = 7.6 Hz, 1H), 4.80 (m, 1H), 3.41 (br dd, J = 15.2, 5.6 Hz, 1H), 3.30 (br dd, J = 14.6, 4.8 Hz, 1H), 1.47 (s, 9H) | null | [('s', [], '1H', 8.82, 8.82), ('brs', [], '1H', 8.58, 8.58), ('d', ['7.6Hz'], '2H', 7.56, 7.56), ('d', ['7.4Hz'], '1H', 7.36, 7.36), ('m', [], '3H', 7.24, 7.2), ('dd', ['8.4Hz', '6.8Hz'], '1H', 7.13, 7.13), ('s', [], '1H', 7.04, 7.04), ('d', ['7.6Hz'], '1H', 5.35, 5.35), ('m', [], '1H', 4.8, 4.8), ('brdd', ['15.2Hz', '... | 23 | 12 | 23 |
10.1021_ol101620r | C(Cc1c[nH]c2ccccc12)(NC(=O)OC(C)(C)C)C(=O)Sc1ccncc1 | 1 | 1 | [0.09749721 0.77421878 0.27611543 0.88515626] | [0.29518645 0.77226565 0.90656513 0.88750003] | 13C NMR | 100 MHz | CDCl3 | 198.4, 155.9, 150.5 (2C), 137.3, 135.6, 130.6, 129.3, 128.8, 128.6, 128.2, 128.0, 127.3, 123.8 (2C), 67.3, 62.0, 38.0 (4C) | null | [(198.4, None, None), (155.9, None, None), (150.5, None, None), (137.3, None, None), (135.6, None, None), (130.6, None, None), (129.3, None, None), (128.8, None, None), (128.6, None, None), (128.2, None, None), (128.0, None, None), (127.3, None, None), (123.8, None, None), (67.3, None, None), (62.0, None, None), (38.0,... | 21 | 17 | 16 |
10.1021_ol101620r | C(=CNC(=O)OC(C)(C)C)c1ccccc1 | 5 | 4 | [0.09708263 0.12685547 0.20038407 0.17216798] | [0.09563157 0.88593754 0.53398899 0.89843757] | 1H NMR | 400 MHz | CD3CN | 7.55 (br s, 1H), 7.33-7.13 (m, 4H), 7.15 (m, 2H), 6.03 (d, J= 14.8 Hz, 1 H), 1.49 (s, 9H) | null | [('brs', [], '1H', 7.55, 7.55), ('m', [], '4H', 7.33, 7.13), ('m', [], '2H', 7.15, 7.15), ('d', ['14.8Hz'], '1H', 6.03, 6.03), ('s', [], '9H', 1.49, 1.49)] | 17 | 7 | 17 |
10.1021_ol101620r | C(=CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | 5 | 5 | [0.10558168 0.25781252 0.24405397 0.32070314] | [0.09563157 0.25058596 0.90656513 0.34765629] | 1H NMR | 400 MHz | CD3CN | 7.99 (br s, 1H), 7.70 (dd, J= 14.0 Hz,11.6 Hz, 1H), 7.38-7.30 (m, 5H), 5.40 (d, J= 14.0 Hz, 1H), 5.13 (s, 2H), 1.46 (s, 9H) | null | [('brs', [], '1H', 7.99, 7.99), ('dd', ['14.0Hz', '11.6Hz'], '1H', 7.7, 7.7), ('m', [], '5H', 7.38, 7.3), ('d', ['14.0Hz'], '1H', 5.4, 5.4), ('s', [], '2H', 5.13, 5.13), ('s', [], '9H', 1.46, 1.46)] | 19 | 8 | 19 |
10.1021_ol101620r | C(=CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | 5 | 5 | [0.10558168 0.25781252 0.24405397 0.32070314] | [0.09563157 0.25058596 0.90656513 0.34765629] | 13C NMR | 100 MHz | CD3CN | 167.4, 152.1, 140.9, 137.3, 128.8 (2C), 128.4, 128.2 (2C), 97.7, 81.8, 65.5, 27.5 (3C) | null | [(167.4, None, None), (152.1, None, None), (140.9, None, None), (137.3, None, None), (128.8, None, None), (128.4, None, None), (128.2, None, None), (97.7, None, None), (81.8, None, None), (65.5, None, None), (27.5, None, None)] | 15 | 11 | 11 |
10.1021_ol101620r | C(=Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C | 6 | 6 | [0.09839549 0.36328129 0.27694461 0.43359379] | [0.29325172 0.36015628 0.90545962 0.44140629] | 1H NMR | 400 MHz | CDCl3 | 7.43 (d, J = 6.8 Hz, 2H), 7.39 (dd, J = 7.6, 7.2 Hz, 2H), 7.33 (dd, J = 7.2, 6.8 Hz, 1H), 7.20 (d, J = 8.4 Hz, 2H), 7.10 (br dd, J = 13.2, 12.0 Hz, 1H), 6.90 (d, J = 8.4 Hz, 2H), 6.43 (br d, J = 10.0 Hz, 1H), 5.88 (d, J = 14.4 Hz, 1H), 5.05 (br s, 2H), 1.51 (s, 9H) | null | [('d', ['6.8Hz'], '2H', 7.43, 7.43), ('dd', ['7.6Hz', '7.2Hz'], '2H', 7.39, 7.39), ('dd', ['7.2Hz', '6.8Hz'], '1H', 7.33, 7.33), ('d', ['8.4Hz'], '2H', 7.2, 7.2), ('brdd', ['13.2Hz', '12.0Hz'], '1H', 7.1, 7.1), ('d', ['8.4Hz'], '2H', 6.9, 6.9), ('brd', ['10.0Hz'], '1H', 6.43, 6.43), ('d', ['14.4Hz'], '1H', 5.88, 5.88),... | 23 | 10 | 23 |
10.1021_ol101620r | C(=Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C | 6 | 6 | [0.09839549 0.36328129 0.27694461 0.43359379] | [0.29325172 0.36015628 0.90545962 0.44140629] | 13C NMR | 100 MHz | CDCl3 | 157.5, 137.2, 129.6, 128.7 (2C), 128.1 (2C), 127.6 (2C), 126.4 (2C), 122.9, 115.2 (2C), 109.5, 80.8, 70.2, 28.4 (3C) | null | [(157.5, None, None), (137.2, None, None), (129.6, None, None), (128.7, None, None), (128.1, None, None), (127.6, None, None), (126.4, None, None), (122.9, None, None), (115.2, None, None), (109.5, None, None), (80.8, None, None), (70.2, None, None), (28.4, None, None)] | 20 | 14 | 13 |
10.1021_ol101620r | C(=CNC(=O)OC(C)(C)C)C(C)C | 7 | 7 | [0.09673714 0.18330079 0.20674108 0.22929689] | [0.09563157 0.30273439 0.58042285 0.31757813] | 1H NMR | 400 MHz | CD3CN | 6.96 (br s, 1H), 6.23 (t, J = 10.0 Hz, 1H), 4.40 (dd, J = 9.6, 8.8 Hz, 1H), 2.52 (m, 1H), 1.46 (s, 9H), 0.96 (d, J = 6.4 Hz, 6H) | null | [('brs', [], '1H', 6.96, 6.96), ('t', ['10.0Hz'], '1H', 6.23, 6.23), ('dd', ['9.6Hz', '8.8Hz'], '1H', 4.4, 4.4), ('m', [], '1H', 2.52, 2.52), ('s', [], '9H', 1.46, 1.46), ('d', ['6.4Hz'], '6H', 0.96, 0.96)] | 19 | 6 | 19 |
10.1021_ol101620r | C(=CNC(=O)OC(C)(C)C)C(C)C | 7 | 7 | [0.09673714 0.18330079 0.20674108 0.22929689] | [0.09563157 0.30273439 0.58042285 0.31757813] | 13C NMR | 100 MHz | CD3CN | 154.2, 121.1, 117.1, 80.3, 28.4 (3C), 25.9, 23.3 (2C) | null | [(154.2, None, None), (121.1, None, None), (117.1, None, None), (80.3, None, None), (28.4, None, None), (25.9, None, None), (23.3, None, None)] | 10 | 7 | 7 |
10.1021_ol101620r | C(NC(=O)OC(C)(C)C)=C(C)CC | 7 | 7 | [0.10226497 0.57500003 0.20397716 0.62109375] | [0.09507878 0.57343754 0.90656513 0.70625004] | 1H NMR | 400 MHz | CD3CN | 6.70 (br s, 1H), 6.08 (d, J = 10.8 Hz, 1H), 1.97 (d, J = 7.2 Hz, 1H), 1.93 (d, J = 6.8 Hz, 1H), 1.61 (s, 3H), 1.40 (s, 9H), 0.92 (dd, J = 8.0, 7.2 Hz, 3H) | null | [('brs', [], '1H', 6.7, 6.7), ('d', ['10.8Hz'], '1H', 6.08, 6.08), ('d', ['7.2Hz'], '1H', 1.97, 1.97), ('d', ['6.8Hz'], '1H', 1.93, 1.93), ('s', [], '3H', 1.61, 1.61), ('s', [], '9H', 1.4, 1.4), ('dd', ['8.0Hz', '7.2Hz'], '3H', 0.92, 0.92)] | 19 | 6 | 19 |
10.1021_ol101620r | C(NC(=O)OC(C)(C)C)=C(C)CC | 7 | 7 | [0.10226497 0.57500003 0.20397716 0.62109375] | [0.09507878 0.57343754 0.90656513 0.70625004] | 13C NMR | 100 MHz | CD3CN | 154.8, 119.3, 118.7, 80.4, 29.0 (3C), 24.5, 20.2, 12.8 | null | [(154.8, None, None), (119.3, None, None), (118.7, None, None), (80.4, None, None), (29.0, None, None), (24.5, None, None), (20.2, None, None), (12.8, None, None)] | 10 | 8 | 8 |
10.1021_ol101620r | C(C(NC(=O)OC(C)(C)C)C(=O)Sc1ccncc1)C(F)(F)F | 13 | 13 | [0.09839549 0.38671879 0.27666821 0.45546876] | [0.09176209 0.35703127 0.77721378 0.37109379] | 1H NMR | 400 MHz | CD3CN | 8.62 (d, J= 6 Hz, 2H), 7.39 (d, J = 5.6 Hz, 2H), 6.48 (d, J = 8.8 Hz, 1H), 4.67 (td, J =10.4 Hz, 2.8 Hz, 1H), 2.88 (m, 1H), 2.67 (m, 1H), 1.47 (s, 9H) | null | [('d', ['6Hz'], '2H', 8.62, 8.62), ('d', ['5.6Hz'], '2H', 7.39, 7.39), ('d', ['8.8Hz'], '1H', 6.48, 6.48), ('td', ['10.4Hz', '2.8Hz'], '1H', 4.67, 4.67), ('m', [], '1H', 2.88, 2.88), ('m', [], '1H', 2.67, 2.67), ('s', [], '9H', 1.47, 1.47)] | 17 | 6 | 17 |
10.1021_ol101620r | C(C(NC(=O)OC(C)(C)C)C(=O)Sc1ccncc1)C(F)(F)F | 13 | 13 | [0.09839549 0.38671879 0.27666821 0.45546876] | [0.09176209 0.35703127 0.77721378 0.37109379] | 13C NMR | 100 MHz | CD3CN | 197.5, 156.2, 151.1 (2C), 139.5, 129.4 (2C), 127.3 (q, J=274 Hz), 81.4, 56.6 , 34.7 (q, J = 28 Hz), 28.6 (3C) | null | [(197.5, None, None), (156.2, None, None), (151.1, None, None), (139.5, None, None), (129.4, None, None), (127.3, 'q', 274.0), (81.4, None, None), (56.6, None, None), (34.7, 'q', 28.0), (28.6, None, None)] | 14 | 10 | 10 |
10.1021_ol101620r | C(=CNC(=O)OC(C)(C)C)C(F)(F)F | 13 | 13 | [0.09722082 0.55468754 0.21061056 0.60468754] | [0.09411142 0.53593753 0.59811191 0.55078129] | 1H NMR | 400 MHz | CD3CN | 7.75 (bs, 1H), 7.19 (tq, J = 13.2 Hz, 1.6 Hz, 1H), 5.31 (m, 1H), 1.45 (s, 9H) | null | [('brs', [], '1H', 7.75, 7.75), ('tq', ['13.2Hz', '1.6Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 5.31, 5.31), ('s', [], '9H', 1.45, 1.45)] | 12 | 4 | 12 |
10.1021_ol101620r | C(=CNC(=O)OC(C)(C)C)C(F)(F)F | 13 | 13 | [0.09722082 0.55468754 0.21061056 0.60468754] | [0.09411142 0.53593753 0.59811191 0.55078129] | 13C NMR | 100 MHz | CD3CN | 152.5, 133.8, 125.3 (q, J = 270 Hz), 95.6 (q, J=34.1), 81.6, 27.5 (3C) | null | [(152.5, None, None), (133.8, None, None), (125.3, 'q', 270.0), (95.6, 'q', 34.1), (81.6, None, None), (27.5, None, None)] | 8 | 6 | 6 |
10.1039_d1ob01799c | CCc1nc2ccccc2c(=O)[nH]1 | 2 | 2 | [0.1502309 0.16718751 0.28113062 0.22890626] | [0.14691699 0.24335938 0.84836274 0.31132815] | 1H NMR | 400 MHz | CDCl3 | 12.13 (brs, 1H), 8.29 (d, J = 9.5 Hz, 1H), 7.79-7.74 (m, 1H), 7.71 (d, J = 8.0 Hz, 1H), 7.48-7.45 (m, J = 7.5 Hz, 1H), 2.85 (q, J = 7.6 Hz, 2H), 1.46 (t, J = 7.6 Hz, 3H) | null | [('brs', [], '1H', 12.13, 12.13), ('d', ['9.5Hz'], '1H', 8.29, 8.29), ('m', [], '1H', 7.79, 7.74), ('d', ['8.0Hz'], '1H', 7.71, 7.71), ('m', ['7.5Hz'], '1H', 7.48, 7.45), ('q', ['7.6Hz'], '2H', 2.85, 2.85), ('t', ['7.6Hz'], '3H', 1.46, 1.46)] | 10 | 7 | 10 |
10.1039_d1ob01799c | CCc1nc2ccccc2c(=O)[nH]1 | 2 | 2 | [0.1502309 0.16718751 0.28113062 0.22890626] | [0.14691699 0.24335938 0.84836274 0.31132815] | 13C NMR | 100 MHz | CDCl3 | 164.5, 157.7, 149.5, 134.8, 127.2, 126.3, 126.2, 120.5, 29.1, 11.5 | null | [(164.5, None, None), (157.7, None, None), (149.5, None, None), (134.8, None, None), (127.2, None, None), (126.3, None, None), (126.2, None, None), (120.5, None, None), (29.1, None, None), (11.5, None, None)] | 10 | 10 | 10 |
10.1039_d1ob01799c | CCc1nc2cc(F)ccc2c(=O)[nH]1 | 2 | 2 | [0.15050707 0.45546876 0.305985 0.51640628] | [0.14802163 0.53046879 0.84836274 0.59921877] | 1H NMR | 400 MHz | CDCl3 | 11.87 (brs, 1H), 8.29 (dd, J = 8.8, 6.1 Hz, 1H), 7.36 (dd, J = 9.8, 2.4 Hz, 1H), 7.19 (m, 1H), 2.83 (q, J = 7.6 Hz, 2H), 1.44 (t, J = 7.6 Hz, 3H) | null | [('brs', [], '1H', 11.87, 11.87), ('dd', ['8.8Hz', '6.1Hz'], '1H', 8.29, 8.29), ('dd', ['9.8Hz', '2.4Hz'], '1H', 7.36, 7.36), ('m', [], '1H', 7.19, 7.19), ('q', ['7.6Hz'], '2H', 2.83, 2.83), ('t', ['7.6Hz'], '3H', 1.44, 1.44)] | 9 | 6 | 9 |
10.1039_d1ob01799c | CCc1nc2cc(F)ccc2c(=O)[nH]1 | 2 | 2 | [0.15050707 0.45546876 0.305985 0.51640628] | [0.14802163 0.53046879 0.84836274 0.59921877] | 13C NMR | 100 MHz | CDCl3 | 166.8 (d, J = 253.2 Hz), 163.1, 158.8, 129.0 (d, J = 10.8 Hz), 117.2, 115.3 (d, J = 23.3 Hz), 112.6 (d, J = 21.8 Hz), 29.1, 11.3 | null | [(166.8, 'd', 253.2), (163.1, None, None), (158.8, None, None), (129.0, 'd', 10.8), (117.2, None, None), (115.3, 'd', 23.3), (112.6, 'd', 21.8), (29.1, None, None), (11.3, None, None)] | 10 | 10 | 9 |
10.1039_d1ob01799c | CCc1nc2cc(F)ccc2c(=O)[nH]1 | 2 | 2 | [0.15050707 0.45546876 0.305985 0.51640628] | [0.14802163 0.53046879 0.84836274 0.59921877] | 19F NMR | 376 MHz | CDCl3 | -102.4 | null | [(-102.4, None, None)] | 1 | 1 | 1 |
10.1039_d1ob01799c | CCc1nc2cc(Cl)ccc2c(=O)[nH]1 | 2 | 2 | [0.15050707 0.74140629 0.31565059 0.80390629] | [0.14802163 0.81718753 0.84836274 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 12.28 (brs, 1H), 8.19 (d, J = 8.5 Hz, 1H), 7.69 (d, J = 2.0 Hz, 1H), 7.40 (dd, J = 8.5, 2.0 Hz, 1H), 2.83 (q, J = 7.6 Hz, 2H), 1.44 (t, J = 7.6 Hz, 3H) | null | [('brs', [], '1H', 12.28, 12.28), ('d', ['8.5Hz'], '1H', 8.19, 8.19), ('d', ['2.0Hz'], '1H', 7.69, 7.69), ('dd', ['8.5Hz', '2.0Hz'], '1H', 7.4, 7.4), ('q', ['7.6Hz'], '2H', 2.83, 2.83), ('t', ['7.6Hz'], '3H', 1.44, 1.44)] | 9 | 6 | 9 |
10.1039_d1ob01799c | CCc1nc2cc(Cl)ccc2c(=O)[nH]1 | 2 | 2 | [0.15050707 0.74140629 0.31565059 0.80390629] | [0.14802163 0.81718753 0.84836274 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 164.0, 159.1, 150.5, 141.0, 127.6, 127.0, 126.9, 118.9, 29.1, 11.4 | null | [(164.0, None, None), (159.1, None, None), (150.5, None, None), (141.0, None, None), (127.6, None, None), (127.0, None, None), (126.9, None, None), (118.9, None, None), (29.1, None, None), (11.4, None, None)] | 10 | 10 | 10 |
10.1039_d1ob01799c | CCc1nc2cc(Br)ccc2c(=O)[nH]1 | 3 | 3 | [0.15050707 0.19433596 0.31537444 0.25605469] | [0.1474693 0.26953127 0.84836274 0.33906251] | 1H NMR | 400 MHz | CDCl3 | 11.89 (brs, 1H), 8.12 (d, J = 8.5 Hz, 1H), 7.90 (d, J = 1.9 Hz, 1H), 7.56 (dd, J = 8.5, 1.9 Hz, 1H), 2.83 (q, J = 7.6 Hz, 2H), 1.43 (t, J = 7.6 Hz, 3H) | null | [('brs', [], '1H', 11.89, 11.89), ('d', ['8.5Hz'], '1H', 8.12, 8.12), ('d', ['1.9Hz'], '1H', 7.9, 7.9), ('dd', ['8.5Hz', '1.9Hz'], '1H', 7.56, 7.56), ('q', ['7.6Hz'], '2H', 2.83, 2.83), ('t', ['7.6Hz'], '3H', 1.43, 1.43)] | 9 | 6 | 9 |
10.1039_d1ob01799c | CCc1nc2cc(Br)ccc2c(=O)[nH]1 | 3 | 3 | [0.15050707 0.19433596 0.31537444 0.25605469] | [0.1474693 0.26953127 0.84836274 0.33906251] | 13C NMR | 100 MHz | CDCl3 | 163.9, 158.9, 150.4, 130.1, 129.8, 129.6, 127.7, 119.3, 29.1, 11.3 | null | [(163.9, None, None), (158.9, None, None), (150.4, None, None), (130.1, None, None), (129.8, None, None), (129.6, None, None), (127.7, None, None), (119.3, None, None), (29.1, None, None), (11.3, None, None)] | 10 | 10 | 10 |
10.1039_d1ob01799c | CCc1nc2ccc(Cl)cc2c(=O)[nH]1 | 3 | 3 | [0.15105939 0.46328126 0.31620293 0.52421878] | [0.14691699 0.5386719 0.84946742 0.60742191] | 1H NMR | 400 MHz | DMSO-d6 | 12.35 (brs, 1H), 7.97 (s, 1H), 7.76 (d, J = 8.7 Hz, 1H), 7.59 (d, J = 8.7 Hz, 1H), 2.59 (q, J = 7.5 Hz, 2H), 1.21 (t, J = 7.5 Hz, 3H) | null | [('brs', [], '1H', 12.35, 12.35), ('s', [], '1H', 7.97, 7.97), ('d', ['8.7Hz'], '1H', 7.76, 7.76), ('d', ['8.7Hz'], '1H', 7.59, 7.59), ('q', ['7.5Hz'], '2H', 2.59, 2.59), ('t', ['7.5Hz'], '3H', 1.21, 1.21)] | 9 | 6 | 9 |
10.1039_d1ob01799c | CCc1nc2ccc(Cl)cc2c(=O)[nH]1 | 3 | 3 | [0.15105939 0.46328126 0.31620293 0.52421878] | [0.14691699 0.5386719 0.84946742 0.60742191] | 13C NMR | 100 MHz | DMSO-d6 | 161.3, 159.4, 148.1, 134.8, 130.6, 129.5, 125.1, 122.5, 28.3, 11.6 | null | [(161.3, None, None), (159.4, None, None), (148.1, None, None), (134.8, None, None), (130.6, None, None), (129.5, None, None), (125.1, None, None), (122.5, None, None), (28.3, None, None), (11.6, None, None)] | 10 | 10 | 10 |
10.1039_d1ob01799c | CCc1nc2cc(Br)c(Cl)cc2c(=O)[nH]1 | 3 | 3 | [0.1502309 0.73125003 0.31178436 0.79375003] | [0.14802163 0.80781254 0.84946742 0.87656256] | 1H NMR | 400 MHz | DMSO-d6 | 12.40 (brs, 1H), 8.02 (s, 1H), 7.87 (s, 1H), 2.58 (q, J = 7.5 Hz, 2H), 1.20 (t, J = 7.5 Hz, 3H) | null | [('brs', [], '1H', 12.4, 12.4), ('s', [], '1H', 8.02, 8.02), ('s', [], '1H', 7.87, 7.87), ('q', ['7.5Hz'], '2H', 2.58, 2.58), ('t', ['7.5Hz'], '3H', 1.2, 1.2)] | 8 | 5 | 8 |
10.1039_d1ob01799c | CCc1nc2cc(Br)c(Cl)cc2c(=O)[nH]1 | 3 | 3 | [0.1502309 0.73125003 0.31178436 0.79375003] | [0.14802163 0.80781254 0.84946742 0.87656256] | 13C NMR | 100 MHz | DMSO-d6 | 160.8, 160.7, 148.7, 132.2, 130.7, 128.3, 126.9, 121.7, 28.3, 11.5 | null | [(160.8, None, None), (160.7, None, None), (148.7, None, None), (132.2, None, None), (130.7, None, None), (128.3, None, None), (126.9, None, None), (121.7, None, None), (28.3, None, None), (11.5, None, None)] | 10 | 10 | 10 |
10.1039_d1ob01799c | CCc1nc2cc(OC(C)=O)c(OC)cc2c(=O)[nH]1 | 4 | 4 | [0.15105939 0.22773438 0.32586852 0.31445312] | [0.14802163 0.32539063 0.84946742 0.41953127] | 1H NMR | 400 MHz | CDCl3 | 12.34 (brs, 1H), 7.90 (s, 1H), 7.17 (s, 1H), 3.94 (s, 3H), 2.80 (q, J = 7.6 Hz, 2H), 2.34 (s, 3H), 1.42 (t, J = 7.6 Hz, 3H) | null | [('brs', [], '1H', 12.34, 12.34), ('s', [], '1H', 7.9, 7.9), ('s', [], '1H', 7.17, 7.17), ('s', [], '3H', 3.94, 3.94), ('q', ['7.6Hz'], '2H', 2.8, 2.8), ('s', [], '3H', 2.34, 2.34), ('t', ['7.6Hz'], '3H', 1.42, 1.42)] | 14 | 7 | 14 |
10.1039_d1ob01799c | CCc1nc2cc(OC(C)=O)c(OC)cc2c(=O)[nH]1 | 4 | 4 | [0.15105939 0.22773438 0.32586852 0.31445312] | [0.14802163 0.32539063 0.84946742 0.41953127] | 13C NMR | 100 MHz | CDCl3 | 168.9, 163.5, 158.5, 157.0, 149.7, 139.2, 119.5, 113.6, 108.7, 56.3, 29.1, 20.6, 11.6 | null | [(168.9, None, None), (163.5, None, None), (158.5, None, None), (157.0, None, None), (149.7, None, None), (139.2, None, None), (119.5, None, None), (113.6, None, None), (108.7, None, None), (56.3, None, None), (29.1, None, None), (20.6, None, None), (11.6, None, None)] | 13 | 13 | 13 |
10.1039_d1ob01799c | CCc1nc2cc(OCCOC)c(OCCOC)cc2c(=O)[nH]1 | 4 | 4 | [0.14967859 0.57421879 0.38441438 0.63671875] | [0.14912627 0.65000006 0.84946742 0.85703131] | 1H NMR | 400 MHz | CDCl3 | 11.66 (brs, 1H), 7.58 (s, 1H), 7.09 (s, 1H), 4.26 (q, J = 5.3 Hz, 4H), 3.86-3.84 (m, 4H), 3.48 (s, 3H), 3.47 (s, 3H), 2.80 (q, J = 7.6 Hz, 2H), 1.42 (t, J = 7.6 Hz, 3H) | null | [('brs', [], '1H', 11.66, 11.66), ('s', [], '1H', 7.58, 7.58), ('s', [], '1H', 7.09, 7.09), ('q', ['5.3Hz'], '4H', 4.26, 4.26), ('m', [], '4H', 3.86, 3.84), ('s', [], '3H', 3.48, 3.48), ('s', [], '3H', 3.47, 3.47), ('q', ['7.6Hz'], '2H', 2.8, 2.8), ('t', ['7.6Hz'], '3H', 1.42, 1.42)] | 22 | 11 | 22 |
10.1039_d1ob01799c | CCc1nc2cc(OCCOC)c(OCCOC)cc2c(=O)[nH]1 | 4 | 4 | [0.14967859 0.57421879 0.38441438 0.63671875] | [0.14912627 0.65000006 0.84946742 0.85703131] | 13C NMR | 100 MHz | CDCl3 | 163.4, 156.4, 155.0, 148.2, 145.9, 113.7, 108.7, 106.9, 70.7, 70.5, 68.6, 68.4, 59.4, 59.4, 29.0, 11.7 | null | [(163.4, None, None), (156.4, None, None), (155.0, None, None), (148.2, None, None), (145.9, None, None), (113.7, None, None), (108.7, None, None), (106.9, None, None), (70.7, None, None), (70.5, None, None), (68.6, None, None), (68.4, None, None), (59.4, None, None), (59.4, None, None), (29.0, None, None), (11.7, None... | 16 | 16 | 16 |
10.1039_d1ob01799c | CC(C)Cc1nc2ccccc2c(=O)[nH]1 | 5 | 5 | [0.14995474 0.40703128 0.30101414 0.46953128] | [0.14802163 0.48320315 0.84725811 0.55195317] | 1H NMR | 400 MHz | CDCl3 | 12.41 (brs, 1H), 8.29 (d, J = 7.9 Hz, 1H), 7.78-7.70 (m, 2H), 7.48-7.44 (m, 1H), 2.69 (d, J = 7.4 Hz, 2H), 2.40-2.30 (m, 1H), 1.06 (d, J = 6.7 Hz, 6H) | null | [('brs', [], '1H', 12.41, 12.41), ('d', ['7.9Hz'], '1H', 8.29, 8.29), ('m', [], '2H', 7.78, 7.7), ('m', [], '1H', 7.48, 7.44), ('d', ['7.4Hz'], '2H', 2.69, 2.69), ('m', [], '1H', 2.4, 2.3), ('d', ['6.7Hz'], '6H', 1.06, 1.06)] | 14 | 8 | 14 |
10.1039_d1ob01799c | CC(C)Cc1nc2ccccc2c(=O)[nH]1 | 5 | 5 | [0.14995474 0.40703128 0.30101414 0.46953128] | [0.14802163 0.48320315 0.84725811 0.55195317] | 13C NMR | 100 MHz | CDCl3 | 164.6, 156.5, 149.5, 134.8, 127.3, 126.3, 126.2, 120.4, 44.7, 28.0, 22.4 | null | [(164.6, None, None), (156.5, None, None), (149.5, None, None), (134.8, None, None), (127.3, None, None), (126.3, None, None), (126.2, None, None), (120.4, None, None), (44.7, None, None), (28.0, None, None), (22.4, None, None)] | 12 | 11 | 11 |
10.1039_d1ob01799c | CCCCc1nc2ccccc2c(=O)[nH]1 | 5 | 5 | [0.1502309 0.70390628 0.32144995 0.76640628] | [0.14802163 0.77968751 0.84836274 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 12.15 (brs, 1H), 8.28 (d, J = 8.4 Hz, 1H), 7.79-7.77 (m, 1H), 7.71 (d, J = 8.1 Hz, 1H), 7.49-7.45 (m, 1H), 2.83-2.79 (m, 2H), 1.92-1.84 (m, 2H), 1.55-1.45 (m, 2H), 0.99 (t, J = 7.4 Hz, 3H) | null | [('brs', [], '1H', 12.15, 12.15), ('d', ['8.4Hz'], '1H', 8.28, 8.28), ('m', [], '1H', 7.79, 7.77), ('d', ['8.1Hz'], '1H', 7.71, 7.71), ('m', [], '1H', 7.49, 7.45), ('m', [], '2H', 2.83, 2.79), ('m', [], '2H', 1.92, 1.84), ('m', [], '2H', 1.55, 1.45), ('t', ['7.4Hz'], '3H', 0.99, 0.99)] | 14 | 9 | 14 |
10.1039_d1ob01799c | CCCCc1nc2ccccc2c(=O)[nH]1 | 5 | 5 | [0.1502309 0.70390628 0.32144995 0.76640628] | [0.14802163 0.77968751 0.84836274 0.84843753] | 13C NMR | 100 MHz | CDCl3 | 164.60, 157.2, 149.5, 134.8, 127.2, 126.3, 126.2, 120.5, 35.7, 29.7, 22.4, 13.8 | null | [(164.6, None, None), (157.2, None, None), (149.5, None, None), (134.8, None, None), (127.2, None, None), (126.3, None, None), (126.2, None, None), (120.5, None, None), (35.7, None, None), (29.7, None, None), (22.4, None, None), (13.8, None, None)] | 12 | 12 | 12 |
10.1039_d1ob01799c | CCCCCc1nc2ccccc2c(=O)[nH]1 | 6 | 6 | [0.14995474 0.17578127 0.34160962 0.23789065] | [0.14802163 0.25117188 0.84946742 0.32070314] | 1H NMR | 400 MHz | CDCl3 | 12.29 (brs, 1H), 8.28 (d, J = 7.9 Hz, 1H), 7.78-7.69 (m, 2H), 7.48-7.44 (m, 1H), 2.82-2.79 (m, 2H), 1.94-1.86 (m, 2H), 1.49-1.37 (m, 4H), 0.92 (t, J = 7.0 Hz, 3H) | null | [('brs', [], '1H', 12.29, 12.29), ('d', ['7.9Hz'], '1H', 8.28, 8.28), ('m', [], '2H', 7.78, 7.69), ('m', [], '1H', 7.48, 7.44), ('m', [], '2H', 2.82, 2.79), ('m', [], '2H', 1.94, 1.86), ('m', [], '4H', 1.49, 1.37), ('t', ['7.0Hz'], '3H', 0.92, 0.92)] | 16 | 10 | 16 |
10.1039_d1ob01799c | CCCCCc1nc2ccccc2c(=O)[nH]1 | 6 | 6 | [0.14995474 0.17578127 0.34160962 0.23789065] | [0.14802163 0.25117188 0.84946742 0.32070314] | 13C NMR | 100 MHz | CDCl3 | 164.6, 157.2, 149.5, 134.8, 127.2, 126.3, 126.2, 120.5, 35.9, 31.4, 27.3, 22.4, 14.0 | null | [(164.6, None, None), (157.2, None, None), (149.5, None, None), (134.8, None, None), (127.2, None, None), (126.3, None, None), (126.2, None, None), (120.5, None, None), (35.9, None, None), (31.4, None, None), (27.3, None, None), (22.4, None, None), (14.0, None, None)] | 13 | 13 | 13 |
10.1039_d1ob01799c | CCCCCCc1nc2ccccc2c(=O)[nH]1 | 6 | 6 | [0.14995474 0.47187504 0.3609408 0.53359376] | [0.14802163 0.54765628 0.84946742 0.6171875 ] | 1H NMR | 400 MHz | CDCl3 | 12.15 (brs, 1H), 8.29 (d, J = 8.0 Hz, 1H), 7.80-7.76 (m, 1H), 7.72 (d, J = 7.7 Hz, 1H), 7.49-7.45 (m, 1H), 2.83-2.79 (m, 2H), 1.93-1.85 (m, 2H), 1.51-1.43 (m, 2H), 1.39-1.32 (m, 4H), 0.89 (t, J = 6.8 Hz, 3H) | null | [('brs', [], '1H', 12.15, 12.15), ('d', ['8.0Hz'], '1H', 8.29, 8.29), ('m', [], '1H', 7.8, 7.76), ('d', ['7.7Hz'], '1H', 7.72, 7.72), ('m', [], '1H', 7.49, 7.45), ('m', [], '2H', 2.83, 2.79), ('m', [], '2H', 1.93, 1.85), ('m', [], '2H', 1.51, 1.43), ('m', [], '4H', 1.39, 1.32), ('t', ['6.8Hz'], '3H', 0.89, 0.89)] | 18 | 11 | 18 |
10.1039_d1ob01799c | CCCCCCc1nc2ccccc2c(=O)[nH]1 | 6 | 6 | [0.14995474 0.47187504 0.3609408 0.53359376] | [0.14802163 0.54765628 0.84946742 0.6171875 ] | 13C NMR | 100 MHz | CDCl3 | 164.4, 157.2, 149.4, 134.8, 127.2, 126.3, 126.2, 120.5, 36.0, 31.5, 28.9, 27.6, 22.5, 14.1 | null | [(164.4, None, None), (157.2, None, None), (149.4, None, None), (134.8, None, None), (127.2, None, None), (126.3, None, None), (126.2, None, None), (120.5, None, None), (36.0, None, None), (31.5, None, None), (28.9, None, None), (27.6, None, None), (22.5, None, None), (14.1, None, None)] | 14 | 14 | 14 |
10.1039_d1ob01799c | CCCCCCCc1nc2ccccc2c(=O)[nH]1 | 6 | 7 | [0.15036899 0.79609379 0.38662366 0.85859379] | [0.1474693 0.09438477 0.84836274 0.16308594] | 1H NMR | 400 MHz | CDCl3 | 11.85 (brs, 1H), 8.29 (d, J = 8.0 Hz, 1H), 7.79-7.75 (m, 1H), 7.71 (d, J = 8.1 Hz, 1H), 7.49-7.45 (m, 1H), 2.82-2.78 (m, 2H), 1.92-1.95 (m, 2H), 1.50-1.46 (m, 2H), 1.44-1.34 (m, 2H), 1.30-1.25 (m, 4H), 0.86 (t, J = 6.7 Hz, 3H) | null | [('brs', [], '1H', 11.85, 11.85), ('d', ['8.0Hz'], '1H', 8.29, 8.29), ('m', [], '1H', 7.79, 7.75), ('d', ['8.1Hz'], '1H', 7.71, 7.71), ('m', [], '1H', 7.49, 7.45), ('m', [], '2H', 2.82, 2.78), ('m', [], '2H', 1.95, 1.92), ('m', [], '2H', 1.5, 1.46), ('m', [], '2H', 1.44, 1.34), ('m', [], '4H', 1.3, 1.25), ('t', ['6.7Hz... | 20 | 12 | 20 |
10.1039_d1ob01799c | CCCCCCCc1nc2ccccc2c(=O)[nH]1 | 6 | 7 | [0.15036899 0.79609379 0.38662366 0.85859379] | [0.1474693 0.09438477 0.84836274 0.16308594] | 13C NMR | 100 MHz | CDCl3 | 164.3, 157.1, 149.4, 134.8, 126.3, 126.2, 120.5, 36.0, 31.8, 29.3, 29.2, 29.1, 27.6, 22.6, 14.1 | null | [(164.3, None, None), (157.1, None, None), (149.4, None, None), (134.8, None, None), (126.3, None, None), (126.2, None, None), (120.5, None, None), (36.0, None, None), (31.8, None, None), (29.3, None, None), (29.2, None, None), (29.1, None, None), (27.6, None, None), (22.6, None, None), (14.1, None, None)] | 15 | 15 | 15 |
10.1039_d1ob01799c | CCc1cc(-c2ccccc2)nc2ccccc12 | 7 | 7 | [0.1502309 0.33789066 0.30101414 0.42539065] | [0.14802163 0.43671876 0.84836274 0.50546877] | 1H NMR | 400 MHz | CDCl3 | 8.21 (d, J = 8.4 Hz, 1H), 8.16 (d, J = 7.0 Hz, 2H), 8.05 (d, J = 8.4 Hz, 1H), 7.73 (d, J = 7.0 Hz, 2H), 7.57-7.52 (m, 3H), 7.48-7.45 (m, 1H), 3.18 (q, J = 7.6 Hz, 2H), 1.46 (t, J = 7.5 Hz, 3H) | null | [('d', ['8.4Hz'], '1H', 8.21, 8.21), ('d', ['7.0Hz'], '2H', 8.16, 8.16), ('d', ['8.4Hz'], '1H', 8.05, 8.05), ('d', ['7.0Hz'], '2H', 7.73, 7.73), ('m', [], '3H', 7.57, 7.52), ('m', [], '1H', 7.48, 7.45), ('q', ['7.6Hz'], '2H', 3.18, 3.18), ('t', ['7.5Hz'], '3H', 1.46, 1.46)] | 15 | 10 | 15 |
10.1039_d1ob01799c | CCc1cc(-c2ccccc2)nc2ccccc12 | 7 | 7 | [0.1502309 0.33789066 0.30101414 0.42539065] | [0.14802163 0.43671876 0.84836274 0.50546877] | 13C NMR | 100 MHz | CDCl3 | 157.3, 150.6, 148.3, 139.9, 130.4, 129.3, 129.2, 128.8, 127.6, 126.4, 126.1, 123.3, 117.9, 25.4, 14.3 | null | [(157.3, None, None), (150.6, None, None), (148.3, None, None), (139.9, None, None), (130.4, None, None), (129.3, None, None), (129.2, None, None), (128.8, None, None), (127.6, None, None), (126.4, None, None), (126.1, None, None), (123.3, None, None), (117.9, None, None), (25.4, None, None), (14.3, None, None)] | 17 | 15 | 15 |
10.1039_d1ob01799c | O(C)c1ccc(-c2cc(CC)c3ccccc3n2)cc1 | 7 | 7 | [0.15009283 0.65859376 0.35790303 0.75312504] | [0.14691699 0.77031253 0.84836274 0.83906254] | 1H NMR | 400 MHz | CDCl3 | 8.18-8.14 (m, 2H), 8.12 (s, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.71-7.67 (m, 2H), 7.53-7.49 (m, 1H), 7.05 (d, J = 8.7 Hz, 2H), 3.89 (s, 3H), 3.16 (q, J = 7.5 Hz, 2H), 1.45 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 8.18, 8.14), ('s', [], '1H', 8.12, 8.12), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('m', [], '2H', 7.71, 7.67), ('m', [], '1H', 7.53, 7.49), ('d', ['8.7Hz'], '2H', 7.05, 7.05), ('s', [], '3H', 3.89, 3.89), ('q', ['7.5Hz'], '2H', 3.16, 3.16), ('t', ['7.5Hz'], '3H', 1.45, 1.45)] | 17 | 10 | 17 |
10.1039_d1ob01799c | O(C)c1ccc(-c2cc(CC)c3ccccc3n2)cc1 | 7 | 7 | [0.15009283 0.65859376 0.35790303 0.75312504] | [0.14691699 0.77031253 0.84836274 0.83906254] | 13C NMR | 100 MHz | CDCl3 | 160.7, 156.8, 150.4, 148.3, 132.4, 130.2, 129.2, 128.9, 126.2, 125.7, 123.3, 117.4, 114.2, 55.4, 25.5, 14.3 | null | [(160.7, None, None), (156.8, None, None), (150.4, None, None), (148.3, None, None), (132.4, None, None), (130.2, None, None), (129.2, None, None), (128.9, None, None), (126.2, None, None), (125.7, None, None), (123.3, None, None), (117.4, None, None), (114.2, None, None), (55.4, None, None), (25.5, None, None), (14.3,... | 18 | 16 | 16 |
10.1039_d1ob01799c | CCc1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccccc12 | 8 | 8 | [0.15036899 0.19658204 0.3567984 0.2886719 ] | [0.1474693 0.30703126 0.84836274 0.37578128] | 1H NMR | 400 MHz | CDCl3 | 8.21-8.17 (m, 3H), 8.05 (d, J = 7.8 Hz, 1H), 7.75-7.72 (m, 1H), 7.69 (s, 1H), 7.58-7.54 (m, 1H), 7.37 (d, J = 7.8 Hz, 2H), 3.18 (q, J = 6.8 Hz, 2H), 1.45 (t, J = 7.5 Hz, 3H) | null | [('m', [], '3H', 8.21, 8.17), ('d', ['7.8Hz'], '1H', 8.05, 8.05), ('m', [], '1H', 7.75, 7.72), ('s', [], '1H', 7.69, 7.69), ('m', [], '1H', 7.58, 7.54), ('d', ['7.8Hz'], '2H', 7.37, 7.37), ('q', ['6.8Hz'], '2H', 3.18, 3.18), ('t', ['7.5Hz'], '3H', 1.45, 1.45)] | 14 | 9 | 14 |
10.1039_d1ob01799c | CCc1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccccc12 | 8 | 8 | [0.15036899 0.19658204 0.3567984 0.2886719 ] | [0.1474693 0.30703126 0.84836274 0.37578128] | 13C NMR | 100 MHz | CDCl3 | 155.8, 150.9, 150.1, 148.3, 138.6, 130.4, 129.5, 129.1, 126.5, 126.3, 123.3, 121.1, 120.5 (q, J= 255.7 Hz), 117.5, 25.4, 14.2 | null | [(155.8, None, None), (150.9, None, None), (150.1, None, None), (148.3, None, None), (138.6, None, None), (130.4, None, None), (129.5, None, None), (129.1, None, None), (126.5, None, None), (126.3, None, None), (123.3, None, None), (121.1, None, None), (120.5, 'q', 255.7), (117.5, None, None), (25.4, None, None), (14.2... | 18 | 16 | 16 |
10.1039_d1ob01799c | CCc1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccccc12 | 8 | 8 | [0.15036899 0.19658204 0.3567984 0.2886719 ] | [0.1474693 0.30703126 0.84836274 0.37578128] | 19F NMR | 376 MHz | CDCl3 | -57.7 | null | [(-57.7, None, None)] | 3 | 1 | 1 |
10.1039_d1ob01799c | CCc1cc(-c2cccc(Cl)c2)nc2ccccc12 | 8 | 8 | [0.1502309 0.57890628 0.32945857 0.66640626] | [0.1474693 0.67773445 0.84891508 0.74648439] | 1H NMR | 400 MHz | CDCl3 | 8.19 (d, J = 7.8 Hz, 2H), 8.07-8.01 (m, 2H), 7.76-7.70 (m, 1H), 7.69 (s, 1H), 7.58-7.54 (m, 1H), 7.44 (d, J = 7.2 Hz, 2H), 3.17 (q, J = 7.6 Hz, 2H), 1.45 (t, J = 7.5 Hz, 3H) | null | [('d', ['7.8Hz'], '2H', 8.19, 8.19), ('m', [], '2H', 8.07, 8.01), ('m', [], '1H', 7.76, 7.7), ('s', [], '1H', 7.69, 7.69), ('m', [], '1H', 7.58, 7.54), ('d', ['7.2Hz'], '2H', 7.44, 7.44), ('q', ['7.6Hz'], '2H', 3.17, 3.17), ('t', ['7.5Hz'], '3H', 1.45, 1.45)] | 14 | 11 | 14 |
10.1039_d1ob01799c | CCc1cc(-c2cccc(Cl)c2)nc2ccccc12 | 8 | 8 | [0.1502309 0.57890628 0.32945857 0.66640626] | [0.1474693 0.67773445 0.84891508 0.74648439] | 13C NMR | 100 MHz | CDCl3 | 155.7, 150.9, 148.3, 141.7, 134.9, 130.5, 130.0, 129.5, 129.2, 127.7, 126.6, 126.4, 125.7, 123.3, 117.5, 25.5, 14.3 | null | [(155.7, None, None), (150.9, None, None), (148.3, None, None), (141.7, None, None), (134.9, None, None), (130.5, None, None), (130.0, None, None), (129.5, None, None), (129.2, None, None), (127.7, None, None), (126.6, None, None), (126.4, None, None), (125.7, None, None), (123.3, None, None), (117.5, None, None), (25.... | 17 | 17 | 17 |
10.1039_d1ob01799c | CCc1cc(-c2cccc(Br)c2)nc2ccccc12 | 9 | 9 | [0.14995474 0.11542969 0.33194403 0.20351564] | [0.14802163 0.21445313 0.84836274 0.28320314] | 1H NMR | 400 MHz | CDCl3 | 8.34 (s, 1H), 8.18 (d, J = 8.4 Hz, 1H), 8.11-8.01 (m, 2H), 7.77-7.68 (m, 1H), 7.68 (s, 1H), 7.61-7.52 (m, 2H), 7.39 (m, 1H), 3.17 (q, J = 7.6 Hz, 2H), 1.45 (t, J = 7.6 Hz, 3H) | null | [('s', [], '1H', 8.34, 8.34), ('d', ['8.4Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 8.11, 8.01), ('m', [], '1H', 7.77, 7.68), ('s', [], '1H', 7.68, 7.68), ('m', [], '2H', 7.61, 7.52), ('m', [], '1H', 7.39, 7.39), ('q', ['7.6Hz'], '2H', 3.17, 3.17), ('t', ['7.6Hz'], '3H', 1.45, 1.45)] | 14 | 11 | 14 |
10.1039_d1ob01799c | CCc1cc(-c2cccc(Br)c2)nc2ccccc12 | 9 | 9 | [0.14995474 0.11542969 0.33194403 0.20351564] | [0.14802163 0.21445313 0.84836274 0.28320314] | 13C NMR | 100 MHz | CDCl3 | 155.5, 151.0, 148.2, 141.9, 132.1, 130.6, 130.5, 130.3, 129.5, 126.6, 126.4, 126.1, 123.3, 123.1, 117.5, 25.5, 14.3 | null | [(155.5, None, None), (151.0, None, None), (148.2, None, None), (141.9, None, None), (132.1, None, None), (130.6, None, None), (130.5, None, None), (130.3, None, None), (129.5, None, None), (126.6, None, None), (126.4, None, None), (126.1, None, None), (123.3, None, None), (123.1, None, None), (117.5, None, None), (25.... | 17 | 17 | 17 |
10.1039_d1ob01799c | CCc1cc(-c2cccc(C(F)(F)F)c2)nc2ccccc12 | 9 | 9 | [0.14995474 0.45859377 0.34630433 0.54531251] | [0.1474693 0.55703126 0.84836274 0.62734376] | 1H NMR | 400 MHz | CDCl3 | 8.46 (s, 1H), 8.35 (d, J = 7.8 Hz, 1H), 8.21 (d, J = 8.4 Hz, 1H), 8.06 (d, J = 8.4 Hz, 1H), 7.77-7.70 (m, 3H), 7.64 (m, 1H), 7.60-7.55 (m, 1H), 3.19 (q, J = 7.6 Hz, 2H), 1.46 (t, J = 7.5 Hz, 3H) | null | [('s', [], '1H', 8.46, 8.46), ('d', ['7.8Hz'], '1H', 8.35, 8.35), ('d', ['8.4Hz'], '1H', 8.21, 8.21), ('d', ['8.4Hz'], '1H', 8.06, 8.06), ('m', [], '3H', 7.77, 7.7), ('m', [], '1H', 7.64, 7.64), ('m', [], '1H', 7.6, 7.55), ('q', ['7.6Hz'], '2H', 3.19, 3.19), ('t', ['7.5Hz'], '3H', 1.46, 1.46)] | 14 | 11 | 14 |
10.1039_d1ob01799c | CCc1cc(-c2cccc(C(F)(F)F)c2)nc2ccccc12 | 9 | 9 | [0.14995474 0.45859377 0.34630433 0.54531251] | [0.1474693 0.55703126 0.84836274 0.62734376] | 19F NMR | 376 MHz | CDCl3 | -62.4 | null | [(-62.4, None, None)] | 3 | 1 | 1 |
10.1039_d1ob01799c | CCc1cc(C)nc2cc(Cl)ccc12 | 10 | 10 | [0.15078323 0.08891602 0.29134855 0.15566408] | [0.14802163 0.16826173 0.84836274 0.23632814] | 1H NMR | 400 MHz | CDCl3 | 8.02 (s, 1H), 7.91 (d, J = 8.9 Hz, 1H), 7.44 (dd, J = 8.9, 2.2 Hz, 1H), 7.13 (s, 1H), 3.04 (q, J = 7.5 Hz, 2H), 2.70 (s, 3H), 1.37 (t, J = 7.5 Hz, 3H) | null | [('s', [], '1H', 8.02, 8.02), ('d', ['8.9Hz'], '1H', 7.91, 7.91), ('dd', ['8.9Hz', '2.2Hz'], '1H', 7.44, 7.44), ('s', [], '1H', 7.13, 7.13), ('q', ['7.5Hz'], '2H', 3.04, 3.04), ('s', [], '3H', 2.7, 2.7), ('t', ['7.5Hz'], '3H', 1.37, 1.37)] | 12 | 7 | 12 |
10.1039_d1ob01799c | CCc1cc(C)nc2ccc(Br)cc12 | 10 | 11 | [0.15078323 0.81171879 0.29052007 0.87890632] | [0.1474693 0.09418946 0.84725811 0.16289064] | 1H NMR | 400 MHz | CDCl3 | 8.11 (s, 1H), 7.88 (d, J = 8.9 Hz, 1H), 7.71 (d, J = 8.9 Hz, 1H), 7.15 (s, 1H), 3.01 (q, J = 7.6 Hz, 2H), 2.69 (s, 3H), 1.37 (t, J = 7.5 Hz, 3H) | null | [('s', [], '1H', 8.11, 8.11), ('d', ['8.9Hz'], '1H', 7.88, 7.88), ('d', ['8.9Hz'], '1H', 7.71, 7.71), ('s', [], '1H', 7.15, 7.15), ('q', ['7.6Hz'], '2H', 3.01, 3.01), ('s', [], '3H', 2.69, 2.69), ('t', ['7.5Hz'], '3H', 1.37, 1.37)] | 12 | 7 | 12 |
10.1039_d1ob01799c | CCc1cc(C)nc2ccc(Br)cc12 | 10 | 11 | [0.15078323 0.81171879 0.29052007 0.87890632] | [0.1474693 0.09418946 0.84725811 0.16289064] | 13C NMR | 100 MHz | CDCl3 | 159.4, 149.0, 146.5, 132.4, 131.1, 127.1, 125.7, 121.4, 119.4, 25.4, 24.8, 13.9 | null | [(159.4, None, None), (149.0, None, None), (146.5, None, None), (132.4, None, None), (131.1, None, None), (127.1, None, None), (125.7, None, None), (121.4, None, None), (119.4, None, None), (25.4, None, None), (24.8, None, None), (13.9, None, None)] | 12 | 12 | 12 |
10.1039_d1ob01799c | CCc1cc(C)c2ccccc2n1 | 11 | 11 | [0.15050707 0.31601565 0.28002599 0.37382815] | [0.14857395 0.3902344 0.84946742 0.45976565] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 8.3 Hz, 1H), 7.96-7.93 (m, 1H), 7.69-7.65 (m, 1H), 7.52-7.48 (m, 1H), 7.16 (s, 1H), 2.96 (q, J = 7.6 Hz, 2H), 2.68 (s, 3H), 1.38 (t, J = 7.6 Hz, 3H) | null | [('d', ['8.3Hz'], '1H', 8.04, 8.04), ('m', [], '1H', 7.96, 7.93), ('m', [], '1H', 7.69, 7.65), ('m', [], '1H', 7.52, 7.48), ('s', [], '1H', 7.16, 7.16), ('q', ['7.6Hz'], '2H', 2.96, 2.96), ('s', [], '3H', 2.68, 2.68), ('t', ['7.6Hz'], '3H', 1.38, 1.38)] | 13 | 8 | 13 |
10.1039_d1ob01799c | CCc1cc(C)c2ccccc2n1 | 11 | 11 | [0.15050707 0.31601565 0.28002599 0.37382815] | [0.14857395 0.3902344 0.84946742 0.45976565] | 13C NMR | 100 MHz | CDCl3 | 163.7, 147.6, 144.4, 129.3, 129.1, 126.8, 125.4, 123.6, 121.6, 32.2, 18.7, 14.1 | null | [(163.7, None, None), (147.6, None, None), (144.4, None, None), (129.3, None, None), (129.1, None, None), (126.8, None, None), (125.4, None, None), (123.6, None, None), (121.6, None, None), (32.2, None, None), (18.7, None, None), (14.1, None, None)] | 12 | 12 | 12 |
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