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.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(C#N)cc1 | 4 | 4 | [0.14648767 0.12128907 0.32310204 0.17871096] | [0.14151261 0.11777344 0.86013137 0.24453126] | 1H NMR | 400 MHz | CDCl3 | 8.17 (b, 1H), 7.92 (dd, J = 6.4, 2.0 Hz, 2H), 7.77 (dd, J = 6.8, 1.6 Hz, 2H), 5.06 (spt, J = 6.4 Hz, 1H), 1.31 (d, J = 6.4 Hz, 6H) | null | [('br', [], '1H', 8.17, 8.17), ('dd', ['6.4Hz', '2.0Hz'], '2H', 7.92, 7.92), ('dd', ['6.8Hz', '1.6Hz'], '2H', 7.77, 7.77), ('spt', ['6.4Hz'], '1H', 5.06, 5.06), ('d', ['6.4Hz'], '6H', 1.31, 1.31)] | 12 | 5 | 12 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(C#N)cc1 | 4 | 4 | [0.14648767 0.12128907 0.32310204 0.17871096] | [0.14151261 0.11777344 0.86013137 0.24453126] | 13C NMR | 100 MHz | CDCl3 | 164.5, 150.7, 137.4, 132.7, 128.7, 118.0, 116.6, 71.3, 22.1 | null | [(164.5, None, None), (150.7, None, None), (137.4, None, None), (132.7, None, None), (128.7, None, None), (118.0, None, None), (116.6, None, None), (71.3, None, None), (22.1, None, None)] | 12 | 9 | 9 |
10.1021_acs.orglett.5b00221 | CCOC(=O)c1ccc(C(=O)NC(=O)OC(C)C)cc1 | 4 | 4 | [0.14427653 0.32226562 0.34742452 0.38476566] | [0.14206539 0.32382815 0.86013137 0.47226565] | 1H NMR | 400 MHz | CDCl3 | 8.13 (dd, J = 6.4, 1.6 Hz, 2H), 8.09 (b, 1H), 7.87 (dd, J = 6.4, 1.6 Hz, 2H), 5.08 (spt, J = 6.0 Hz, 1H), 4.40 (q, J = 7.2 Hz, 2H), 1.41 (t, J = 7.2 Hz, 3H), 1.32 (d, J = 6.4 Hz, 6H) | null | [('dd', ['6.4Hz', '1.6Hz'], '2H', 8.13, 8.13), ('br', [], '1H', 8.09, 8.09), ('dd', ['6.4Hz', '1.6Hz'], '2H', 7.87, 7.87), ('spt', ['6.0Hz'], '1H', 5.08, 5.08), ('q', ['7.2Hz'], '2H', 4.4, 4.4), ('t', ['7.2Hz'], '3H', 1.41, 1.41), ('d', ['6.4Hz'], '6H', 1.32, 1.32)] | 17 | 7 | 17 |
10.1021_acs.orglett.5b00221 | CCOC(=O)c1ccc(C(=O)NC(=O)OC(C)C)cc1 | 4 | 4 | [0.14427653 0.32226562 0.34742452 0.38476566] | [0.14206539 0.32382815 0.86013137 0.47226565] | 13C NMR | 100 MHz | CDCl3 | 165.8, 164.9, 150.6, 137.2, 134.6, 130.3, 127.9, 71.0, 61.9, 22.1, 14.6 | null | [(165.8, None, None), (164.9, None, None), (150.6, None, None), (137.2, None, None), (134.6, None, None), (130.3, None, None), (127.9, None, None), (71.0, None, None), (61.9, None, None), (22.1, None, None), (14.6, None, None)] | 14 | 11 | 11 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cccc(C(F)(F)F)c1 | 4 | 4 | [0.1453821 0.55781254 0.27998491 0.62343751] | [0.29739759 0.55000004 0.85792021 0.63125001] | 1H NMR | 400 MHz | CDCl3 | 8.28 (b, 1H), 8.09 (s, 1H), 8.03 (d, J = 7.6 Hz, 1H), 7.83 (d, J = 8.0 Hz, 1H), 7.62 (t, J = 8.0 Hz, 1H), 5.08 (spt, J = 6.4 Hz, 1H), 1.32 (d, J = 6.4 Hz, 6H) | null | [('br', [], '1H', 8.28, 8.28), ('s', [], '1H', 8.09, 8.09), ('d', ['7.6Hz'], '1H', 8.03, 8.03), ('d', ['8.0Hz'], '1H', 7.83, 7.83), ('t', ['8.0Hz'], '1H', 7.62, 7.62), ('spt', ['6.4Hz'], '1H', 5.08, 5.08), ('d', ['6.4Hz'], '6H', 1.32, 1.32)] | 12 | 7 | 12 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cccc(C(F)(F)F)c1 | 4 | 4 | [0.1453821 0.55781254 0.27998491 0.62343751] | [0.29739759 0.55000004 0.85792021 0.63125001] | 13C NMR | 100 MHz | CDCl3 | 164.5, 150.9, 134.4, 131.7 (q, JC-F = 32.9 Hz), 131.4, 129.8, 129.7 (q, JC-F = 3.6 Hz), 125.0 (q, JC-F = 3.7 Hz), 123.8 (q, JC-F = 270.9 Hz), 71.2, 22.1 | null | [(164.5, None, None), (150.9, None, None), (134.4, None, None), (131.7, 'q', 32.9), (131.4, None, None), (129.8, None, None), (129.7, 'q', 3.6), (125.0, 'q', 3.7), (123.8, 'q', 270.9), (71.2, None, None), (22.1, None, None)] | 12 | 11 | 11 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cccc(C(F)(F)F)c1 | 4 | 4 | [0.1453821 0.55781254 0.27998491 0.62343751] | [0.29739759 0.55000004 0.85792021 0.63125001] | 19F NMR | 376 MHz | CDCl3 | -62.8 | null | [(-62.8, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.5b00221 | Cc1ccc(C(=O)NC(=O)OC(C)C)cc1C | 4 | 4 | [0.13156251 0.80546878 0.2874475 0.85234378] | [0.30375461 0.79921876 0.85902577 0.85703131] | 1H NMR | 400 MHz | CDCl3 | 8.13 (b, 1H), 7.60 (d, J = 1.2 Hz, 1H), 7.54 (dd, J = 8.0, 1.2 Hz, 1H), 7.19 (d, J = 7.6 Hz, 1H), 5.07 (spt, J = 6.4 Hz, 1H), 2.29 (s, 6H), 1.30 (d, J = 6.4 Hz, 6H) | null | [('br', [], '1H', 8.13, 8.13), ('d', ['1.2Hz'], '1H', 7.6, 7.6), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.54, 7.54), ('d', ['7.6Hz'], '1H', 7.19, 7.19), ('spt', ['6.4Hz'], '1H', 5.07, 5.07), ('s', [], '6H', 2.29, 2.29), ('d', ['6.4Hz'], '6H', 1.3, 1.3)] | 17 | 8 | 17 |
10.1021_acs.orglett.5b00221 | Cc1ccc(C(=O)NC(=O)OC(C)C)cc1C | 4 | 4 | [0.13156251 0.80546878 0.2874475 0.85234378] | [0.30375461 0.79921876 0.85902577 0.85703131] | 13C NMR | 100 MHz | CDCl3 | 165.2, 150.9, 142.7, 137.6, 130.9, 130.2, 129.1, 125.3, 70.4, 22.1, 20.2, 20.0 | null | [(165.2, None, None), (150.9, None, None), (142.7, None, None), (137.6, None, None), (130.9, None, None), (130.2, None, None), (129.1, None, None), (125.3, None, None), (70.4, None, None), (22.1, None, None), (20.2, None, None), (20.0, None, None)] | 13 | 12 | 12 |
10.1021_acs.orglett.5b00221 | COc1ccc(C(=O)NC(=O)OC(C)C)cc1OC | 5 | 5 | [0.14482931 0.19345703 0.31508669 0.24414064] | [0.33056461 0.19257813 0.85792021 0.25078126] | 1H NMR | 400 MHz | CDCl3 | 8.03 (b, 1H), 7.45 (d, J = 2.0 Hz, 1H), 7.36 (dd, J = 8.4, 2.0 Hz, 1H), 6.88 (d, J = 8.4 Hz, 1H), 5.08 (spt, J = 6.0 Hz, 1H), 3.93 (s, 6H), 1.32 (d, J = 6.4 Hz, 6H) | null | [('br', [], '1H', 8.03, 8.03), ('d', ['2.0Hz'], '1H', 7.45, 7.45), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.36, 7.36), ('d', ['8.4Hz'], '1H', 6.88, 6.88), ('spt', ['6.0Hz'], '1H', 5.08, 5.08), ('s', [], '6H', 3.93, 3.93), ('d', ['6.4Hz'], '6H', 1.32, 1.32)] | 17 | 8 | 17 |
10.1021_acs.orglett.5b00221 | COc1ccc(C(=O)NC(=O)OC(C)C)cc1OC | 5 | 5 | [0.14482931 0.19345703 0.31508669 0.24414064] | [0.33056461 0.19257813 0.85792021 0.25078126] | 13C NMR | 100 MHz | CDCl3 | 164.6, 153.4, 150.9, 149.6, 125.9, 120.8, 111.4, 110.6, 70.6, 56.5, 56.4, 22.2 | null | [(164.6, None, None), (153.4, None, None), (150.9, None, None), (149.6, None, None), (125.9, None, None), (120.8, None, None), (111.4, None, None), (110.6, None, None), (70.6, None, None), (56.5, None, None), (56.4, None, None), (22.2, None, None)] | 13 | 12 | 12 |
10.1021_acs.orglett.5b00221 | COc1ccccc1C(=O)NC(=O)OC(C)C | 5 | 5 | [0.14482931 0.40039066 0.28413078 0.46132814] | [0.13985426 0.40078126 0.85957857 0.54765628] | 1H NMR | 400 MHz | CDCl3 | 9.83 (b, 1H), 8.21 (dd, J = 7.6, 4.0 Hz, 1H), 7.54-7.49 (m, 1H), 7.12-7.08 (m, 1H), 7.08 (d, J = 8.0 Hz, 1H), 5.09 (spt, J = 6.4 Hz, 1H), 4.03 (s, 3H), 1.33 (d, J = 6.0 Hz, 6H) | null | [('br', [], '1H', 9.83, 9.83), ('dd', ['7.6Hz', '4.0Hz'], '1H', 8.21, 8.21), ('m', [], '1H', 7.54, 7.49), ('m', [], '1H', 7.12, 7.08), ('d', ['8.0Hz'], '1H', 7.08, 7.08), ('spt', ['6.4Hz'], '1H', 5.09, 5.09), ('s', [], '3H', 4.03, 4.03), ('d', ['6.0Hz'], '6H', 1.33, 1.33)] | 15 | 8 | 15 |
10.1021_acs.orglett.5b00221 | COc1ccccc1C(=O)NC(=O)OC(C)C | 5 | 5 | [0.14482931 0.40039066 0.28413078 0.46132814] | [0.13985426 0.40078126 0.85957857 0.54765628] | 13C NMR | 100 MHz | CDCl3 | 163.3, 157.7, 151.1, 134.7, 133.4, 122.1, 120.9, 111.9, 70.1, 56.6, 22.2 | null | [(163.3, None, None), (157.7, None, None), (151.1, None, None), (134.7, None, None), (133.4, None, None), (122.1, None, None), (120.9, None, None), (111.9, None, None), (70.1, None, None), (56.6, None, None), (22.2, None, None)] | 12 | 11 | 11 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cccc2ccccc12 | 5 | 5 | [0.14482931 0.62578128 0.29795037 0.67578132] | [0.13874869 0.625 0.85957857 0.77382814] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 8.4 Hz, 1H), 7.97 (d, J = 8.4 Hz, 1H), 7.95 (b, 1H), 7.89-7.87 (m, 1H), 7.67 (dd, J = 7.2, 1.2 Hz, 1H), 7.60-7.52 (m, 2H), 7.49-7.46 (m, 1H), 5.03 (spt, J = 6.4 Hz, 1H), 1.26 (d, J = 6.4 Hz, 6H) | null | [('d', ['8.4Hz'], '1H', 8.29, 8.29), ('d', ['8.4Hz'], '1H', 7.97, 7.97), ('br', [], '1H', 7.95, 7.95), ('m', [], '1H', 7.89, 7.87), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.6, 7.52), ('m', [], '1H', 7.49, 7.46), ('spt', ['6.4Hz'], '1H', 5.03, 5.03), ('d', ['6.4Hz'], '6H', 1.26, 1.26)] | 15 | 10 | 15 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cccc2ccccc12 | 5 | 5 | [0.14482931 0.62578128 0.29795037 0.67578132] | [0.13874869 0.625 0.85957857 0.77382814] | 13C NMR | 100 MHz | CDCl3 | 167.8, 150.6, 133.9, 132.7, 132.2, 130.3, 128.8, 128.0, 127.0, 125.9, 125.2, 124.8, 70.8, 22.0 | null | [(167.8, None, None), (150.6, None, None), (133.9, None, None), (132.7, None, None), (132.2, None, None), (130.3, None, None), (128.8, None, None), (128.0, None, None), (127.0, None, None), (125.9, None, None), (125.2, None, None), (124.8, None, None), (70.8, None, None), (22.0, None, None)] | 15 | 14 | 14 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc2ccccc2c1 | 5 | 5 | [0.14095983 0.86250004 0.31481028 0.90937504] | [0.32835347 0.85000001 0.86013137 0.88437506] | 1H NMR | 400 MHz | CDCl3 | 8.34 (s, 1H), 8.16 (b, 1H), 7.96-7.86 (m, 4H), 7.64-7.55 (m, 2H), 5.13 (spt, J = 6.0 Hz, 1H), 1.36 (d, J = 6.4 Hz, 6H) | null | [('s', [], '1H', 8.34, 8.34), ('br', [], '1H', 8.16, 8.16), ('m', [], '4H', 7.96, 7.86), ('m', [], '2H', 7.64, 7.55), ('spt', ['6.0Hz'], '1H', 5.13, 5.13), ('d', ['6.4Hz'], '6H', 1.36, 1.36)] | 15 | 10 | 15 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc2ccccc2c1 | 5 | 5 | [0.14095983 0.86250004 0.31481028 0.90937504] | [0.32835347 0.85000001 0.86013137 0.88437506] | 13C NMR | 100 MHz | CDCl3 | 165.3, 150.8, 135.7, 132.7, 132.8, 130.7, 129.5, 129.2, 128.9, 128.2, 127.5, 123.9, 70.8, 22.2 | null | [(165.3, None, None), (150.8, None, None), (135.7, None, None), (132.7, None, None), (132.8, None, None), (130.7, None, None), (129.5, None, None), (129.2, None, None), (128.9, None, None), (128.2, None, None), (127.5, None, None), (123.9, None, None), (70.8, None, None), (22.2, None, None)] | 15 | 14 | 14 |
10.1021_acs.orglett.5b00221 | COc1ccc2cc(C(=O)NC(=O)OC(C)C)ccc2c1 | 6 | 6 | [0.14704045 0.24628907 0.35101762 0.29589846] | [0.14261818 0.24414064 0.85957857 0.39453129] | 1H NMR | 400 MHz | CDCl3 | 8.30 (b, 1H), 8.26 (d, J = 8.4 Hz, 1H), 7.85-7.75 (m, 3H), 7.19 (dd, J = 9.2, 2.4 Hz, 1H), 7.13 (d, J = 2.4 Hz, 1H), 5.10 (spt, J = 6.0 Hz, 1H), 3.93 (s, 3H), 1.33 (d, J = 6.4, 6H) | null | [('br', [], '1H', 8.3, 8.3), ('d', ['8.4Hz'], '1H', 8.26, 8.26), ('m', [], '3H', 7.85, 7.75), ('dd', ['9.2Hz', '2.4Hz'], '1H', 7.19, 7.19), ('d', ['2.4Hz'], '1H', 7.13, 7.13), ('spt', ['6.0Hz'], '1H', 5.1, 5.1), ('s', [], '3H', 3.93, 3.93), ('d', "['6.4Hz']", '6H', 1.33, 1.33)] | 17 | 10 | 17 |
10.1021_acs.orglett.5b00221 | COc1ccc2cc(C(=O)NC(=O)OC(C)C)ccc2c1 | 6 | 6 | [0.14704045 0.24628907 0.35101762 0.29589846] | [0.14261818 0.24414064 0.85957857 0.39453129] | 13C NMR | 100 MHz | CDCl3 | 165.3, 160.0, 150.9, 137.3, 131.0, 128.8, 128.3, 128.1, 127.8, 124.6, 120.4, 106.0, 70.6, 55.7, 22.1 | null | [(165.3, None, None), (160.0, None, None), (150.9, None, None), (137.3, None, None), (131.0, None, None), (128.8, None, None), (128.3, None, None), (128.1, None, None), (127.8, None, None), (124.6, None, None), (120.4, None, None), (106.0, None, None), (70.6, None, None), (55.7, None, None), (22.1, None, None)] | 16 | 15 | 15 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cccs1 | 6 | 6 | [0.14897519 0.4683594 0.28385441 0.51132815] | [0.13819592 0.46875004 0.86013137 0.59609376] | 1H NMR | 400 MHz | CDCl3 | 8.09 (b, 1H), 7.69 (dd, J = 5.2, 1.2 Hz, 1H), 7.61 (dd, J = 5.2, 1.2 Hz, 1H), 7.13-7.11 (m, 1H), 5.08 (spt, J = 6.0 Hz, 1H), 1.31 (d, J = 6.4 Hz, 6H) | null | [('br', [], '1H', 8.09, 8.09), ('dd', ['5.2Hz', '1.2Hz'], '1H', 7.69, 7.69), ('dd', ['5.2Hz', '1.2Hz'], '1H', 7.61, 7.61), ('m', [], '1H', 7.13, 7.11), ('spt', ['6.0Hz'], '1H', 5.08, 5.08), ('d', ['6.4Hz'], '6H', 1.31, 1.31)] | 11 | 6 | 11 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cccs1 | 6 | 6 | [0.14897519 0.4683594 0.28385441 0.51132815] | [0.13819592 0.46875004 0.86013137 0.59609376] | 13C NMR | 100 MHz | CDCl3 | 159.2, 150.7, 137.9, 133.2, 130.6, 128.3, 70.8, 22.1 | null | [(159.2, None, None), (150.7, None, None), (137.9, None, None), (133.2, None, None), (130.6, None, None), (128.3, None, None), (70.8, None, None), (22.1, None, None)] | 9 | 8 | 8 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cccnc1 | 6 | 6 | [0.1486988 0.67304692 0.28413078 0.72304689] | [0.13709035 0.67070315 0.86013137 0.79726564] | 1H NMR | 400 MHz | CDCl3 | 9.02 (s, 1H), 8.75 (d, J = 4.0 Hz, 1H), 8.64 (b, 1H), 8.17 (dt, J = 8.0, 2.0 Hz, 1H), 7.43-7.40 (m, 1H), 5.06 (spt, J = 6.0 Hz, 1H), 1.30 (d, J = 6.4, 6H) | null | [('s', [], '1H', 9.02, 9.02), ('d', ['4.0Hz'], '1H', 8.75, 8.75), ('br', [], '1H', 8.64, 8.64), ('dt', ['8.0Hz', '2.0Hz'], '1H', 8.17, 8.17), ('m', [], '1H', 7.43, 7.4), ('spt', ['6.0Hz'], '1H', 5.06, 5.06), ('d', "['6.4Hz']", '6H', 1.3, 1.3)] | 12 | 7 | 12 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cccnc1 | 6 | 6 | [0.1486988 0.67304692 0.28413078 0.72304689] | [0.13709035 0.67070315 0.86013137 0.79726564] | 13C NMR | 100 MHz | CDCl3 | 164.6, 153.5, 150.9, 148.9, 136.3, 129.6, 123.9, 71.1, 22.1 | null | [(164.6, None, None), (153.5, None, None), (150.9, None, None), (148.9, None, None), (136.3, None, None), (129.6, None, None), (123.9, None, None), (71.1, None, None), (22.1, None, None)] | 10 | 9 | 9 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccccn1 | 7 | 7 | [0.14814602 0.08500977 0.2868947 0.13144532] | [0.30016151 0.08652344 0.85736746 0.14453126] | 1H NMR | 400 MHz | CDCl3 | 10.11 (b, 1H), 8.60 (dq, J = 4.8, 0.8 Hz, 1H), 8.27 (dt, J = 7.6, 1.2 Hz, 1H), 7.93-7.88 (m, 1H), 7.54-7.51 (m, 1H), 5.12 (spt, J = 6.4 Hz, 1H), 1.34 (d, J = 6.4 Hz, 6H) | null | [('br', [], '1H', 10.11, 10.11), ('dq', ['4.8Hz', '0.8Hz'], '1H', 8.6, 8.6), ('dt', ['7.6Hz', '1.2Hz'], '1H', 8.27, 8.27), ('m', [], '1H', 7.93, 7.88), ('m', [], '1H', 7.54, 7.51), ('spt', ['6.4Hz'], '1H', 5.12, 5.12), ('d', ['6.4Hz'], '6H', 1.34, 1.34)] | 12 | 7 | 12 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccccn1 | 7 | 7 | [0.14814602 0.08500977 0.2868947 0.13144532] | [0.30016151 0.08652344 0.85736746 0.14453126] | 13C NMR | 100 MHz | CDCl3 | 162.3, 150.7, 148.7, 148.5, 138.2, 127.3, 123.5, 70.4, 22.2 | null | [(162.3, None, None), (150.7, None, None), (148.7, None, None), (148.5, None, None), (138.2, None, None), (127.3, None, None), (123.5, None, None), (70.4, None, None), (22.2, None, None)] | 10 | 9 | 9 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cnc2ccccc2c1 | 7 | 7 | [0.14786963 0.29257815 0.31674502 0.34179691] | [0.14040704 0.29218751 0.85902577 0.4402344 ] | 1H NMR | 400 MHz | CDCl3 | 9.19 (s, 1H), 8.83 (b, 1H), 8.48 (d, J = 6.0 Hz, 1H), 8.08 (t, J = 6.4, 2H), 7.91 (dd, J = 7.2, 1.2 Hz, 1H), 7.62-7.58 (m, 1H), 5.01 (spt, J = 6.4 Hz, 1H), 1.25 (d, J = 6.4, 6H) | null | [('s', [], '1H', 9.19, 9.19), ('br', [], '1H', 8.83, 8.83), ('d', ['6.0Hz'], '1H', 8.48, 8.48), ('t', "['6.4Hz']", '2H', 8.08, 8.08), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.91, 7.91), ('m', [], '1H', 7.62, 7.58), ('spt', ['6.4Hz'], '1H', 5.01, 5.01), ('d', "['6.4Hz']", '6H', 1.25, 1.25)] | 14 | 9 | 14 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1cnc2ccccc2c1 | 7 | 7 | [0.14786963 0.29257815 0.31674502 0.34179691] | [0.14040704 0.29218751 0.85902577 0.4402344 ] | 13C NMR | 100 MHz | CDCl3 | 167.0, 153.0, 150.9, 144.7, 133.3, 131.8, 131.6, 130.4, 128.8, 126.4, 118.1, 70.9, 22.1 | null | [(167.0, None, None), (153.0, None, None), (150.9, None, None), (144.7, None, None), (133.3, None, None), (131.8, None, None), (131.6, None, None), (130.4, None, None), (128.8, None, None), (126.4, None, None), (118.1, None, None), (70.9, None, None), (22.1, None, None)] | 14 | 13 | 13 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc2ncccc2c1 | 7 | 7 | [0.16058365 0.51953129 0.33498689 0.57109378] | [0.14040704 0.51640628 0.86123693 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 9.21 (s, 1H), 8.71 (b, 1H), 8.51 (d, J = 6.0 Hz, 1H), 8.09 (t, J = 6.0, 2H), 7.92 (dd, J = 6.8, 0.8 Hz, 1H), 7.63-7.59 (m, 1H), 5.01 (spt, J = 6.4 Hz, 1H), 1.26 (d, J = 6.4, 6H) | null | [('s', [], '1H', 9.21, 9.21), ('br', [], '1H', 8.71, 8.71), ('d', ['6.0Hz'], '1H', 8.51, 8.51), ('t', "['6.0Hz']", '2H', 8.09, 8.09), ('dd', ['6.8Hz', '0.8Hz'], '1H', 7.92, 7.92), ('m', [], '1H', 7.63, 7.59), ('spt', ['6.4Hz'], '1H', 5.01, 5.01), ('d', "['6.4Hz']", '6H', 1.26, 1.26)] | 14 | 9 | 14 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc2ncccc2c1 | 7 | 7 | [0.16058365 0.51953129 0.33498689 0.57109378] | [0.14040704 0.51640628 0.86123693 0.66484378] | 13C NMR | 100 MHz | CDCl3 | 167.0, 153.1, 150.9, 144.7, 133.2, 131.8, 131.6, 130.4, 128.8, 126.4, 118.1, 70.9, 22.1 | null | [(167.0, None, None), (153.1, None, None), (150.9, None, None), (144.7, None, None), (133.2, None, None), (131.8, None, None), (131.6, None, None), (130.4, None, None), (128.8, None, None), (126.4, None, None), (118.1, None, None), (70.9, None, None), (22.1, None, None)] | 14 | 13 | 13 |
10.1021_acs.orglett.5b00221 | CC(C)(C)OC(=O)NC(=O)c1ccc(-c2ccccc2)cc1 | 7 | 7 | [0.14814602 0.74843751 0.33664525 0.81562504] | [0.35267596 0.74218757 0.85902577 0.82343754] | 1H NMR | 400 MHz | CDCl3 | 8.09 (b, 1H), 7.89 (d, J = 8.4 Hz, 2H), 7.67 (d, J = 8.4Hz, 2H), 7.60 (d, J = 7.2 Hz, 2H), 7.48-7.45 (m, 2H), 7.41-7.38 (m, 1H), 1.55 (s, 9H) | null | [('br', [], '1H', 8.09, 8.09), ('d', ['8.4Hz'], '2H', 7.89, 7.89), ('d', ['8.4Hz'], '2H', 7.67, 7.67), ('d', ['7.2Hz'], '2H', 7.6, 7.6), ('m', [], '2H', 7.48, 7.45), ('m', [], '1H', 7.41, 7.38), ('s', [], '9H', 1.55, 1.55)] | 19 | 7 | 19 |
10.1021_acs.orglett.5b00221 | CC(C)(C)OC(=O)NC(=O)c1ccc(-c2ccccc2)cc1 | 7 | 7 | [0.14814602 0.74843751 0.33664525 0.81562504] | [0.35267596 0.74218757 0.85902577 0.82343754] | 13C NMR | 100 MHz | CDCl3 | 165.3, 150.0, 145.9, 139.9, 132.3, 129.3, 128.6, 128.5, 127.7, 127.6, 83.1, 28.4 | null | [(165.3, None, None), (150.0, None, None), (145.9, None, None), (139.9, None, None), (132.3, None, None), (129.3, None, None), (128.6, None, None), (128.5, None, None), (127.7, None, None), (127.6, None, None), (83.1, None, None), (28.4, None, None)] | 18 | 12 | 12 |
10.1021_acs.orglett.5b00221 | CCOC(=O)NC(=O)c1ccc2cc(OC)ccc2c1 | 8 | 8 | [0.141789 0.15214845 0.34383142 0.20351564] | [0.14151261 0.14746095 0.85902577 0.2964844 ] | 1H NMR | 400 MHz | CDCl3 | 8.26-8.25 (m, 2H), 7.85-7.78 (m, 3H), 7.21 (dd, J = 9.2, 2.8 Hz, 1H), 7.15 (d, J = 2.4, 1H), 4.33 (q, J = 7.2 Hz, 2H), 3.94 (s, 3H), 1.36 (t, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 8.26, 8.25), ('m', [], '3H', 7.85, 7.78), ('dd', ['9.2Hz', '2.8Hz'], '1H', 7.21, 7.21), ('d', "['2.4Hz']", '1H', 7.15, 7.15), ('q', ['7.2Hz'], '2H', 4.33, 4.33), ('s', [], '3H', 3.94, 3.94), ('t', ['6.8Hz'], '3H', 1.36, 1.36)] | 15 | 10 | 15 |
10.1021_acs.orglett.5b00221 | CCOC(=O)NC(=O)c1ccc2cc(OC)ccc2c1 | 8 | 8 | [0.141789 0.15214845 0.34383142 0.20351564] | [0.14151261 0.14746095 0.85902577 0.2964844 ] | 13C NMR | 100 MHz | CDCl3 | 165.2, 160.1, 151.5, 137.4, 131.1, 128.8, 128.2, 128.1, 127.9, 124.6, 120.5, 106.1, 62.7, 55.8, 14.6 | null | [(165.2, None, None), (160.1, None, None), (151.5, None, None), (137.4, None, None), (131.1, None, None), (128.8, None, None), (128.2, None, None), (128.1, None, None), (127.9, None, None), (124.6, None, None), (120.5, None, None), (106.1, None, None), (62.7, None, None), (55.8, None, None), (14.6, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.5b00221 | CCCCCOC(=O)NC(=O)c1ccc(C(C)=O)cc1 | 8 | 8 | [0.14482931 0.43789064 0.36483721 0.50117192] | [0.38031514 0.43515627 0.85792021 0.51640628] | 1H NMR | 400 MHz | CDCl3 | 8.05 (d, J = 8.4 Hz, 2H), 8.03 (s, 1H), 7.89 (d, J = 8.4 Hz, 2H), 4.24 (t, J = 6.8 Hz, 2H), 2.65 (s, 3H), 1.71 (p, J = 7.0 Hz, 2H), 1.43-1.29 (m, 4H), 0.92 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 8.05, 8.05), ('s', [], '1H', 8.03, 8.03), ('d', ['8.4Hz'], '2H', 7.89, 7.89), ('t', ['6.8Hz'], '2H', 4.24, 4.24), ('s', [], '3H', 2.65, 2.65), ('p', ['7.0Hz'], '2H', 1.71, 1.71), ('m', [], '4H', 1.43, 1.29), ('t', ['7.1Hz'], '3H', 0.92, 0.92)] | 19 | 9 | 19 |
10.1021_acs.orglett.5b00221 | CCCCCOC(=O)NC(=O)c1ccc(C(C)=O)cc1 | 8 | 8 | [0.14482931 0.43789064 0.36483721 0.50117192] | [0.38031514 0.43515627 0.85792021 0.51640628] | 13C NMR | 100 MHz | CDCl3 | 197.4, 164.9, 151.4, 140.0, 136.9, 128.5, 128.2, 66.5, 28.2, 27.8, 26.82, 22.2, 13.9 | null | [(197.4, None, None), (164.9, None, None), (151.4, None, None), (140.0, None, None), (136.9, None, None), (128.5, None, None), (128.2, None, None), (66.5, None, None), (28.2, None, None), (27.8, None, None), (26.82, None, None), (22.2, None, None), (13.9, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.5b00221 | C=CCCOC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1 | 8 | 8 | [0.1453821 0.71640631 0.34935926 0.76796876] | [0.14206539 0.70859381 0.86178974 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 8.33 (d, J = 9.2 Hz, 2H), 7.98 (s, 1H), 7.95 (d, J = 9.2 Hz, 2H), 5.79 (sext, J = 6.8 Hz, 1H), 5.14 (qt, J = 10.0, 1.2 Hz, 2H), 4.30 (t, J = 6.8 Hz, 2H), 2.47 (qt, J = 6.8, 1.2 Hz, 2H) | null | [('d', ['9.2Hz'], '2H', 8.33, 8.33), ('s', [], '1H', 7.98, 7.98), ('d', ['9.2Hz'], '2H', 7.95, 7.95), ('hex', ['6.8Hz'], '1H', 5.79, 5.79), ('qt', ['10.0Hz', '1.2Hz'], '2H', 5.14, 5.14), ('t', ['6.8Hz'], '2H', 4.3, 4.3), ('qt', ['6.8Hz', '1.2Hz'], '2H', 2.47, 2.47)] | 12 | 7 | 12 |
10.1021_acs.orglett.5b00221 | C=CCCOC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1 | 8 | 8 | [0.1453821 0.71640631 0.34935926 0.76796876] | [0.14206539 0.70859381 0.86178974 0.88046881] | 13C NMR | 100 MHz | CDCl3 | 164.1, 151.0, 150.2, 138.5, 133.2, 129.1, 123.9, 117.9, 65.7, 32.9 | null | [(164.1, None, None), (151.0, None, None), (150.2, None, None), (138.5, None, None), (133.2, None, None), (129.1, None, None), (123.9, None, None), (117.9, None, None), (65.7, None, None), (32.9, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.5b00221 | N#Cc1ccc(C(=O)NC(=O)OCCCl)cc1 | 9 | 9 | [0.14510571 0.11933594 0.33498689 0.16894533] | [0.3518468 0.11972657 0.85792021 0.17871096] | 1H NMR | 400 MHz | CDCl3 | 8.20 (s, 1H), 7.93 (d, J = 8.4 Hz, 2H), 7.79 (d, J = 8.4 Hz, 2H), 4.91 (t, J = 5.6 Hz, 2H), 3.75 (t, J = 5.6 Hz, 2H) | null | [('s', [], '1H', 8.2, 8.2), ('d', ['8.4Hz'], '2H', 7.93, 7.93), ('d', ['8.4Hz'], '2H', 7.79, 7.79), ('t', ['5.6Hz'], '2H', 4.91, 4.91), ('t', ['5.6Hz'], '2H', 3.75, 3.75)] | 9 | 5 | 9 |
10.1021_acs.orglett.5b00221 | N#Cc1ccc(C(=O)NC(=O)OCCCl)cc1 | 9 | 9 | [0.14510571 0.11933594 0.33498689 0.16894533] | [0.3518468 0.11972657 0.85792021 0.17871096] | 13C NMR | 100 MHz | CDCl3 | 164.0, 150.4, 136.5, 132.6, 128.5, 117.6, 116.5, 65.9, 41.4 | null | [(164.0, None, None), (150.4, None, None), (136.5, None, None), (132.6, None, None), (128.5, None, None), (117.6, None, None), (116.5, None, None), (65.9, None, None), (41.4, None, None)] | 11 | 9 | 9 |
10.1021_acs.orglett.5b00221 | C(F)(F)(F)COC(=O)NC(=O)c1ccc(-c2ccccc2)cc1 | 9 | 9 | [0.14510571 0.36757814 0.34742452 0.43476563] | [0.36345525 0.36894534 0.85902577 0.44843751] | 1H NMR | 400 MHz | CDCl3 | 8.63 (s, 1H), 7.96 (d, J = 8.4 Hz, 2H), 7.70 (d, J = 8.4 Hz, 2H), 7.60 (d, J = 6.8 Hz, 2H), 7.49-7.39 (m, 3H), 4.60 (q, J = 8.4 Hz, 2H) | null | [('s', [], '1H', 8.63, 8.63), ('d', ['8.4Hz'], '2H', 7.96, 7.96), ('d', ['8.4Hz'], '2H', 7.7, 7.7), ('d', ['6.8Hz'], '2H', 7.6, 7.6), ('m', [], '3H', 7.49, 7.39), ('q', ['8.4Hz'], '2H', 4.6, 4.6)] | 12 | 7 | 12 |
10.1021_acs.orglett.5b00221 | C(F)(F)(F)COC(=O)NC(=O)c1ccc(-c2ccccc2)cc1 | 9 | 9 | [0.14510571 0.36757814 0.34742452 0.43476563] | [0.36345525 0.36894534 0.85902577 0.44843751] | 13C NMR | 100 MHz | CDCl3 | 164.7, 149.5, 146.2, 139.5, 130.9, 129.0, 128.5, 128.4, 127.5, 127.3, 122.7 (q, J = 278.5 Hz), 67.3 (q, J = 37.4 Hz) | null | [(164.7, None, None), (149.5, None, None), (146.2, None, None), (139.5, None, None), (130.9, None, None), (129.0, None, None), (128.5, None, None), (128.4, None, None), (127.5, None, None), (127.3, None, None), (122.7, 'q', 278.5), (67.3, 'q', 37.4)] | 16 | 12 | 12 |
10.1021_acs.orglett.5b00221 | C(F)(F)(F)COC(=O)NC(=O)c1ccc(-c2ccccc2)cc1 | 9 | 9 | [0.14510571 0.36757814 0.34742452 0.43476563] | [0.36345525 0.36894534 0.85902577 0.44843751] | 19F NMR | 376 MHz | CDCl3 | -73.8 | null | [(-73.8, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.5b00221 | COCCOC(=O)NC(=O)c1cccs1 | 9 | 9 | [0.14565849 0.64453125 0.28495996 0.70390628] | [0.13211529 0.63945315 0.85957857 0.80859382] | 1H NMR | 400 MHz | CDCl3 | 8.03 (s, 1H), 7.63 (d, J = 4.0 Hz, 2H), 7.13 (t, J = 4.8 Hz, 1H), 4.40 (t, J = 4.8 Hz, 2H), 3.67 (t, J = 4.8 Hz, 2H), 3.42 (s, 3H) | null | [('s', [], '1H', 8.03, 8.03), ('d', ['4.0Hz'], '2H', 7.63, 7.63), ('t', ['4.8Hz'], '1H', 7.13, 7.13), ('t', ['4.8Hz'], '2H', 4.4, 4.4), ('t', ['4.8Hz'], '2H', 3.67, 3.67), ('s', [], '3H', 3.42, 3.42)] | 11 | 7 | 11 |
10.1021_acs.orglett.5b00221 | COCCOC(=O)NC(=O)c1cccs1 | 9 | 9 | [0.14565849 0.64453125 0.28495996 0.70390628] | [0.13211529 0.63945315 0.85957857 0.80859382] | 13C NMR | 100 MHz | CDCl3 | 159.6, 151.0, 137.7, 133.2, 130.8, 128.2, 70.2, 64.8, 58.8 | null | [(159.6, None, None), (151.0, None, None), (137.7, None, None), (133.2, None, None), (130.8, None, None), (128.2, None, None), (70.2, None, None), (64.8, None, None), (58.8, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.5b00221 | O=C(NC(=O)c1cccc(C(F)(F)F)c1)OCC1CCCO1 | 10 | 10 | [0.14482931 0.14414063 0.34272587 0.18945314] | [0.35654546 0.14238282 0.85847301 0.20156251] | 1H NMR | 400 MHz | CDCl3 | 8.61 (s, 1H), 8.10 (s, 1H), 8.04 (d, J = 8.0 Hz, 1H), 7.83 (d, J = 8.0 Hz, 1H), 7.62 (t, J = 8.0 Hz, 1H), 4.33 (dd, J = 10.8, 3.2 Hz, 1H), 4.19-4.04 (m, 2H), 3.90-3.76 (m, 2H), 2.06-1.84 (m, 3H), 1.68-1.55 (m, 1H) | null | [('s', [], '1H', 8.61, 8.61), ('s', [], '1H', 8.1, 8.1), ('d', ['8.0Hz'], '1H', 8.04, 8.04), ('d', ['8.0Hz'], '1H', 7.83, 7.83), ('t', ['8.0Hz'], '1H', 7.62, 7.62), ('dd', ['10.8Hz', '3.2Hz'], '1H', 4.33, 4.33), ('m', [], '2H', 4.19, 4.04), ('m', [], '2H', 3.9, 3.76), ('m', [], '3H', 2.06, 1.84), ('m', [], '1H', 1.68, ... | 14 | 10 | 14 |
10.1021_acs.orglett.5b00221 | O=C(NC(=O)c1cccc(C(F)(F)F)c1)OCC1CCCO1 | 10 | 10 | [0.14482931 0.14414063 0.34272587 0.18945314] | [0.35654546 0.14238282 0.85847301 0.20156251] | 13C NMR | 100 MHz | CDCl3 | 164.0, 150.8, 133.8, 131.4 (q, J = 33.2 Hz), 131.1, 129.5, 129.5 (q, J = 3.6 Hz), 124.8 (q, J = 3.9 Hz), 123.5 (q, J = 273.8 Hz), 76.3, 68.4, 68.2, 27.7, 25.6 | null | [(164.0, None, None), (150.8, None, None), (133.8, None, None), (131.4, 'q', 33.2), (131.1, None, None), (129.5, None, None), (129.5, 'q', 3.6), (124.8, 'q', 3.9), (123.5, 'q', 273.8), (76.3, None, None), (68.4, None, None), (68.2, None, None), (27.7, None, None), (25.6, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.5b00221 | O=C(NC(=O)c1cccc(C(F)(F)F)c1)OCC1CCCO1 | 10 | 10 | [0.14482931 0.14414063 0.34272587 0.18945314] | [0.35654546 0.14238282 0.85847301 0.20156251] | 19F NMR | 367 MHz | CDCl3 | -62.8 | null | [(-62.8, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.5b00221 | O=C(NC(=O)c1cccnc1)OC1CCCC1 | 10 | 10 | [0.1453821 0.43789064 0.2943573 0.48789065] | [0.13653756 0.43671876 0.85902577 0.58593754] | 1H NMR | 400 MHz | CDCl3 | 9.00 (s, 1H), 8.79 (d, J = 4.0 Hz, 1H), 8.16-8.13 (m, 2H), 7.43 (dd, J = 8.0, 4.8 Hz, 1H), 5.28-5.24 (m, 1H), 1.96-1.60 (m, 8H) | null | [('s', [], '1H', 9.0, 9.0), ('d', ['4.0Hz'], '1H', 8.79, 8.79), ('m', [], '2H', 8.16, 8.13), ('dd', ['8.0Hz', '4.8Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 5.28, 5.24), ('m', [], '8H', 1.96, 1.6)] | 14 | 8 | 14 |
10.1021_acs.orglett.5b00221 | O=C(NC(=O)c1cccnc1)OC1CCCC1 | 10 | 10 | [0.1453821 0.43789064 0.2943573 0.48789065] | [0.13653756 0.43671876 0.85902577 0.58593754] | 13C NMR | 100 MHz | CDCl3 | 164.6, 152.8, 151.3, 148.9, 136.2, 129.4, 123.5, 79.6, 32.5, 23.5 | null | [(164.6, None, None), (152.8, None, None), (151.3, None, None), (148.9, None, None), (136.2, None, None), (129.4, None, None), (123.5, None, None), (79.6, None, None), (32.5, None, None), (23.5, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.5b00221 | COc1ccc(COC(=O)NC(=O)c2ccc(C)cc2)cc1 | 10 | 10 | [0.1453821 0.66484378 0.36870669 0.71484382] | [0.38584297 0.66289065 0.85792021 0.72226568] | 1H NMR | 400 MHz | CDCl3 | 8.29 (s, 1H), 7.70 (d, J = 8.4 Hz, 2H), 7.31 (d, J = 8.4 Hz, 2H), 7.23 (d, J = 8.4 Hz, 2H), 6.85 (d, J = 8.4 Hz, 2H), 5.14 (s, 2H), 3.78 (s, 3H), 2.39 (s, 3H) | null | [('s', [], '1H', 8.29, 8.29), ('d', ['8.4Hz'], '2H', 7.7, 7.7), ('d', ['8.4Hz'], '2H', 7.31, 7.31), ('d', ['8.4Hz'], '2H', 7.23, 7.23), ('d', ['8.4Hz'], '2H', 6.85, 6.85), ('s', [], '2H', 5.14, 5.14), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 2.39, 2.39)] | 17 | 8 | 17 |
10.1021_acs.orglett.5b00221 | COc1ccc(COC(=O)NC(=O)c2ccc(C)cc2)cc1 | 10 | 10 | [0.1453821 0.66484378 0.36870669 0.71484382] | [0.38584297 0.66289065 0.85792021 0.72226568] | 13C NMR | 100 MHz | CDCl3 | 164.8, 159.9, 151.1, 143.8, 130.6, 130.1, 129.5, 127.8, 127.2, 114.0, 67.7, 55.3, 21.6 | null | [(164.8, None, None), (159.9, None, None), (151.1, None, None), (143.8, None, None), (130.6, None, None), (130.1, None, None), (129.5, None, None), (127.8, None, None), (127.2, None, None), (114.0, None, None), (67.7, None, None), (55.3, None, None), (21.6, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.5b00221 | O=c1[nH]c(=O)c2ccccc2o1 | 11 | 11 | [0.14510571 0.11806641 0.23355108 0.16767579] | [0.14151261 0.11796876 0.85902577 0.24765627] | 1H NMR | 400 MHz | DMSO-d6 | 12.09 (b, 1H), 7.97 (dd, J = 7.6, 1.2 Hz, 1H), 7.85-7.80 (m, 1H), 7.47-7.42 (m, 2H) | null | [('br', [], '1H', 12.09, 12.09), ('dd', ['7.6Hz', '1.2Hz'], '1H', 7.97, 7.97), ('m', [], '1H', 7.85, 7.8), ('m', [], '2H', 7.47, 7.42)] | 5 | 5 | 5 |
10.1021_acs.orglett.5b00221 | O=c1[nH]c(=O)c2ccccc2o1 | 11 | 11 | [0.14510571 0.11806641 0.23355108 0.16767579] | [0.14151261 0.11796876 0.85902577 0.24765627] | 13C NMR | 100 MHz | DMSO-d6 | 161.4, 153.6, 147.3, 136.1, 126.8, 125.1, 116.5, 114.6 | null | [(161.4, None, None), (153.6, None, None), (147.3, None, None), (136.1, None, None), (126.8, None, None), (125.1, None, None), (116.5, None, None), (114.6, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.5b00221 | C(#N)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 | 11 | 11 | [0.14482931 0.35312502 0.2636778 0.41250001] | [0.13930147 0.35605471 0.85902577 0.51250003] | 1H NMR | 400 MHz | DMSO-d6 | 11.58 (s, 2H), 8.23 (d, J = 1.6 Hz, 1H), 8.00 (dd, J = 6.4, 2.0 Hz, 1H), 7.26 (d, J = 8.4 Hz, 1H) | null | [('s', [], '2H', 11.58, 11.58), ('d', ['1.6Hz'], '1H', 8.23, 8.23), ('dd', ['6.4Hz', '2.0Hz'], '1H', 8.0, 8.0), ('d', ['8.4Hz'], '1H', 7.26, 7.26)] | 5 | 5 | 5 |
10.1021_acs.orglett.5b00221 | C(#N)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 | 11 | 11 | [0.14482931 0.35312502 0.2636778 0.41250001] | [0.13930147 0.35605471 0.85902577 0.51250003] | 13C NMR | 100 MHz | DMSO-d6 | 161.5, 150.0, 144.1, 137.6, 132.1, 118.3, 116.6, 115.0, 104.5 | null | [(161.5, None, None), (150.0, None, None), (144.1, None, None), (137.6, None, None), (132.1, None, None), (118.3, None, None), (116.6, None, None), (115.0, None, None), (104.5, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.5b00221 | NC(=O)c1ccc(-c2ccccc2)cc1 | 12 | 12 | [0.14482931 0.19160157 0.28413078 0.25839846] | [0.13819592 0.19267579 0.86013137 0.32578127] | 13C NMR | 100 MHz | DMSO-d6 | 168.0, 143.2, 139.7, 133.6, 129.5, 128.6, 128.5, 127.3, 126.9 | null | [(168.0, None, None), (143.2, None, None), (139.7, None, None), (133.6, None, None), (129.5, None, None), (128.6, None, None), (128.5, None, None), (127.3, None, None), (126.9, None, None)] | 13 | 9 | 9 |
10.1021_acs.orglett.5b00221 | COc1ccc(C(N)=O)cc1 | 12 | 12 | [0.14427653 0.40195315 0.2639542 0.45039063] | [0.13930147 0.40234379 0.86013137 0.50703129] | 1H NMR | 400 MHz | DMSO-d6 | 7.84 (d, J = 8.4 Hz, 3H), 7.17 (s, 1H), 6.97 (d, J = 8.8 Hz, 2H), 3.78 (s, 3H) | null | [('d', ['8.4Hz'], '3H', 7.84, 7.84), ('s', [], '1H', 7.17, 7.17), ('d', ['8.8Hz'], '2H', 6.97, 6.97), ('s', [], '3H', 3.78, 3.78)] | 9 | 4 | 9 |
10.1021_acs.orglett.5b00221 | COc1ccc(C(N)=O)cc1 | 12 | 12 | [0.14427653 0.40195315 0.2639542 0.45039063] | [0.13930147 0.40234379 0.86013137 0.50703129] | 13C NMR | 100 MHz | DMSO-d6 | 167.9, 162.4, 129.8, 127.0, 113.8, 55.8 | null | [(167.9, None, None), (162.4, None, None), (129.8, None, None), (127.0, None, None), (113.8, None, None), (55.8, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.5b00221 | COc1ccc([13C](N)=O)cc1 | 12 | 12 | [0.14427653 0.58515629 0.26312502 0.63515626] | [0.14261818 0.58593754 0.85902577 0.71171878] | 1H NMR | 400 MHz | CD3CN | 7.81 (dd, J = 5.2, 4.0 Hz, 2H), 6.99 (d, J = 8.4 Hz, 2H), 6.71 (bs, 1H), 6.03 (bs, 1H), 3.86 (s, 3H) | null | [('dd', ['5.2Hz', '4.0Hz'], '2H', 7.81, 7.81), ('d', ['8.4Hz'], '2H', 6.99, 6.99), ('brs', [], '1H', 6.71, 6.71), ('brs', [], '1H', 6.03, 6.03), ('s', [], '3H', 3.86, 3.86)] | 9 | 4 | 9 |
10.1039_d1cc06420g | COc1cc(CCl)c(OC)cc1CCl | 1 | 1 | [0.54127314 0.57109378 0.65173704 0.63828131] | [0.1474693 0.65390631 0.84891508 0.89140628] | 1H NMR | 300 MHz | CDCl3 | 6.93 (s, 2H), 4.64 (s, 4H), 3.86 (s, 6H) | null | [('s', [], '2H', 6.93, 6.93), ('s', [], '4H', 4.64, 4.64), ('s', [], '6H', 3.86, 3.86)] | 12 | 3 | 12 |
10.1039_d1cc06420g | COc1cc(C=O)c(OC)cc1C=O | 2 | 2 | [0.59319115 0.2417969 0.70365505 0.31132815] | [0.1474693 0.33964847 0.84891508 0.68671879] | 1H NMR | 300 MHz | CDCl3 | 10.50 (s, 2H), 7.26 (s, 2H), 3.95 (s, 6H) | null | [('s', [], '2H', 10.5, 10.5), ('s', [], '2H', 7.26, 7.26), ('s', [], '6H', 3.95, 3.95)] | 10 | 3 | 10 |
10.1039_d1gc01870a | CCCCOC(=O)C=Cc1c(NC(C)=O)cccc1 | 2 | 2 | [0.09451567 0.16660157 0.23915434 0.20800783] | [0.09168504 0.22382813 0.90469937 0.40000002] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 15.8 Hz, 1H), 7.70 (d, J = 8.2 Hz, 1H), 7.55-7.53 (m, 2H), 7.36 (t, J = 7.8 Hz, 1H), 7.18 (t, J = 7.6 Hz, 1H), 6.38 (d, J = 15.7 Hz, 1H), 4.18 (t, J = 6.7 Hz, 2H), 2.21 (s, 3H), 1.70-1.63 (m, 2H), 1.46-1.37 (m, 2H), 0.95 (t, J = 7.4 Hz, 3H) | null | [('d', ['15.8Hz'], '1H', 7.8, 7.8), ('d', ['8.2Hz'], '1H', 7.7, 7.7), ('m', [], '2H', 7.55, 7.53), ('t', ['7.8Hz'], '1H', 7.36, 7.36), ('t', ['7.6Hz'], '1H', 7.18, 7.18), ('d', ['15.7Hz'], '1H', 6.38, 6.38), ('t', ['6.7Hz'], '2H', 4.18, 4.18), ('s', [], '3H', 2.21, 2.21), ('m', [], '2H', 1.7, 1.63), ('m', [], '2H', 1.4... | 19 | 12 | 19 |
10.1039_d1gc01870a | CCCCOC(=O)C=Cc1c(NC(C)=O)cccc1 | 2 | 2 | [0.09451567 0.16660157 0.23915434 0.20800783] | [0.09168504 0.22382813 0.90469937 0.40000002] | 13C NMR | 101 MHz | CDCl3 | 169.1, 167.0, 139.5, 136.0, 130.9, 127.9, 127.2, 126.0, 125.5, 120.6, 64.8, 30.8, 24.2, 19.3, 13.9 | null | [(169.1, None, None), (167.0, None, None), (139.5, None, None), (136.0, None, None), (130.9, None, None), (127.9, None, None), (127.2, None, None), (126.0, None, None), (125.5, None, None), (120.6, None, None), (64.8, None, None), (30.8, None, None), (24.2, None, None), (19.3, None, None), (13.9, None, None)] | 15 | 15 | 15 |
10.1039_d1gc01870a | CCCCOC(=O)C=Cc1c(NC(C)=O)cc(Cl)cc1 | 2 | 2 | [0.09589647 0.44140629 0.2675988 0.48281251] | [0.09168504 0.49843751 0.90359469 0.65468751] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.66 (m, 3H), 7.48-7.46 (m, 1H), 7.39 (s, 1H), 6.38 (d, J = 15.8 Hz, 1H), 4.20 (t, J = 6.7 Hz, 2H), 2.21 (s, 3H), 1.71-1.64 (m, 2H), 1.47-1.36 (m, 2H), 0.96 (t, J = 7.4 Hz, 3H) | null | [('m', [], '3H', 7.72, 7.66), ('m', [], '1H', 7.48, 7.46), ('s', [], '1H', 7.39, 7.39), ('d', ['15.8Hz'], '1H', 6.38, 6.38), ('t', ['6.7Hz'], '2H', 4.2, 4.2), ('s', [], '3H', 2.21, 2.21), ('m', [], '2H', 1.71, 1.64), ('m', [], '2H', 1.47, 1.36), ('t', ['7.4Hz'], '3H', 0.96, 0.96)] | 18 | 11 | 18 |
10.1039_d1gc01870a | CCCCOC(=O)C=Cc1c(NC(C)=O)cc(Cl)cc1 | 2 | 2 | [0.09589647 0.44140629 0.2675988 0.48281251] | [0.09168504 0.49843751 0.90359469 0.65468751] | 13C NMR | 101 MHz | CDCl3 | 169.0, 166.7, 137.9, 134.9, 133.6, 129.9, 129.3, 126.7, 122.1, 119.1, 65.0, 30.8, 24.3, 19.3, 13.9 | null | [(169.0, None, None), (166.7, None, None), (137.9, None, None), (134.9, None, None), (133.6, None, None), (129.9, None, None), (129.3, None, None), (126.7, None, None), (122.1, None, None), (119.1, None, None), (65.0, None, None), (30.8, None, None), (24.3, None, None), (19.3, None, None), (13.9, None, None)] | 15 | 15 | 15 |
10.1039_d1gc01870a | CCCCOC(/C=C/c1cc(C)ccc1NC(C)=O)=O | 3 | 3 | [0.09582744 0.67890629 0.27284583 0.72109376] | [0.09168504 0.73593756 0.90359469 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 15.9 Hz, 1H), 7.55 (d, J = 8.2 Hz, 1H), 7.36 (s, 1H), 7.29 (s, 1H), 7.18 (d, J = 8.2 Hz, 1H), 6.38 (d, J = 15.9 Hz, 1H), 4.19 (t, J = 6.6 Hz, 2H), 2.33 (s, 3H), 2.21 (s, 3H), 1.69-1.64 (m, 2H), 1.45-1.40 (m, 2H), 0.96 (t, J = 7.4 Hz, 3H) | null | [('d', ['15.9Hz'], '1H', 7.77, 7.77), ('d', ['8.2Hz'], '1H', 7.55, 7.55), ('s', [], '1H', 7.36, 7.36), ('s', [], '1H', 7.29, 7.29), ('d', ['8.2Hz'], '1H', 7.18, 7.18), ('d', ['15.9Hz'], '1H', 6.38, 6.38), ('t', ['6.6Hz'], '2H', 4.19, 4.19), ('s', [], '3H', 2.33, 2.33), ('s', [], '3H', 2.21, 2.21), ('m', [], '2H', 1.69,... | 21 | 12 | 21 |
10.1039_d1gc01870a | CCCCOC(/C=C/c1cc(C)ccc1NC(C)=O)=O | 3 | 3 | [0.09582744 0.67890629 0.27284583 0.72109376] | [0.09168504 0.73593756 0.90359469 0.91093753] | 13C NMR | 101 MHz | CDCl3 | 169.1, 167.1, 139.5, 135.9, 133.5, 131.7, 128.0, 127.5, 125.7, 120.4, 64.7, 30.8, 24.2, 21.0, 19.3, 13.9 | null | [(169.1, None, None), (167.1, None, None), (139.5, None, None), (135.9, None, None), (133.5, None, None), (131.7, None, None), (128.0, None, None), (127.5, None, None), (125.7, None, None), (120.4, None, None), (64.7, None, None), (30.8, None, None), (24.2, None, None), (21.0, None, None), (19.3, None, None), (13.9, No... | 16 | 16 | 16 |
10.1039_d1gc01870a | CCCCOC(/C=C1\c2cc(C)ccc2C(=O)N1OC)=O | 4 | 4 | [0.09610359 0.10976563 0.24191594 0.19609376] | [0.0905804 0.21132814 0.90359469 0.36757814] | 1H NMR | 400 MHz | CDCl3 | 8.81 (s, 1H), 7.71 (d, J = 7.7 Hz, 1H), 7.39 (d, J = 7.7 Hz, 1H), 5.95 (s, 1H), 4.22 (t, J = 6.7 Hz, 2H), 4.01 (s, 3H), 2.50 (s, 3H), 1.72-1.67 (m, 2H), 1.48-1.42 (m, 2H), 0.96 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 8.81, 8.81), ('d', ['7.7Hz'], '1H', 7.71, 7.71), ('d', ['7.7Hz'], '1H', 7.39, 7.39), ('s', [], '1H', 5.95, 5.95), ('t', ['6.7Hz'], '2H', 4.22, 4.22), ('s', [], '3H', 4.01, 4.01), ('s', [], '3H', 2.5, 2.5), ('m', [], '2H', 1.72, 1.67), ('m', [], '2H', 1.48, 1.42), ('t', ['7.4Hz'], '3H', 0.96, 0.96)] | 19 | 10 | 19 |
10.1039_d1gc01870a | CCCCOC(/C=C1\c2cc(C)ccc2C(=O)N1OC)=O | 4 | 4 | [0.09610359 0.10976563 0.24191594 0.19609376] | [0.0905804 0.21132814 0.90359469 0.36757814] | 13C NMR | 101 MHz | CDCl3 | 166.2, 161.9, 144.7, 144.1, 132.3, 130.5, 128.8, 124.9, 123.3, 97.5, 64.7, 64.4, 30.9, 22.5, 19.3, 13.9 | null | [(166.2, None, None), (161.9, None, None), (144.7, None, None), (144.1, None, None), (132.3, None, None), (130.5, None, None), (128.8, None, None), (124.9, None, None), (123.3, None, None), (97.5, None, None), (64.7, None, None), (64.4, None, None), (30.9, None, None), (22.5, None, None), (19.3, None, None), (13.9, Non... | 16 | 16 | 16 |
10.1039_d1gc01870a | CCCCOC(/C=C1\c2ccc(C)cc2C(=O)N1OC)=O | 4 | 4 | [0.09610359 0.40859376 0.24191594 0.49453126] | [0.09168504 0.51015626 0.90359469 0.66640626] | 1H NMR | 400 MHz | CDCl3 | 8.85 (d, J = 8.0 Hz, 1H), 7.63 (s, 1H), 7.46 (d, J = 8.0 Hz, 1H), 5.93 (s, 1H), 4.21 (t, J = 6.7 Hz, 2H), 4.02 (s, 3H), 2.46 (s, 3H), 1.73-1.66 (m, 2H), 1.47-1.41 (m, 2H), 0.96 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 8.85, 8.85), ('s', [], '1H', 7.63, 7.63), ('d', ['8.0Hz'], '1H', 7.46, 7.46), ('s', [], '1H', 5.93, 5.93), ('t', ['6.7Hz'], '2H', 4.21, 4.21), ('s', [], '3H', 4.02, 4.02), ('s', [], '3H', 2.46, 2.46), ('m', [], '2H', 1.73, 1.66), ('m', [], '2H', 1.47, 1.41), ('t', ['7.4Hz'], '3H', 0.96, 0.96)] | 19 | 10 | 19 |
10.1039_d1gc01870a | CCCCOC(/C=C1\c2ccc(C)cc2C(=O)N1OC)=O | 4 | 4 | [0.09610359 0.40859376 0.24191594 0.49453126] | [0.09168504 0.51015626 0.90359469 0.66640626] | 13C NMR | 101 MHz | CDCl3 | 166.2, 162.0, 144.1, 142.5, 134.3, 128.2, 127.7, 123.8, 97.1, 64.6, 64.5, 30.9, 21.8, 19.3, 13.9 | null | [(166.2, None, None), (162.0, None, None), (144.1, None, None), (142.5, None, None), (134.3, None, None), (128.2, None, None), (127.7, None, None), (123.8, None, None), (97.1, None, None), (64.6, None, None), (64.5, None, None), (30.9, None, None), (21.8, None, None), (19.3, None, None), (13.9, None, None)] | 16 | 16 | 15 |
10.1039_d1gc01870a | CCCCOC(=O)C=C1c2cc(OC)ccc2C(=O)N1OC | 4 | 4 | [0.09617264 0.70781253 0.24191594 0.79375003] | [0.09168504 0.80937503 0.90359469 0.92500004] | 1H NMR | 400 MHz | CDCl3 | 8.65 (s, 1H), 7.71 (d, J = 8.3 Hz, 1H), 7.06 (d, J = 8.3 Hz, 1H), 5.93 (s, 1H), 4.20 (t, J = 6.7 Hz, 2H), 4.00 (s, 3H), 3.91 (s, 3H), 1.69 (p, J = 7.0 Hz, 2H), 1.43 (q, J = 7.5 Hz, 2H), 0.95 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 8.65, 8.65), ('d', ['8.3Hz'], '1H', 7.71, 7.71), ('d', ['8.3Hz'], '1H', 7.06, 7.06), ('s', [], '1H', 5.93, 5.93), ('t', ['6.7Hz'], '2H', 4.2, 4.2), ('s', [], '3H', 4.0, 4.0), ('s', [], '3H', 3.91, 3.91), ('p', ['7.0Hz'], '2H', 1.69, 1.69), ('q', ['7.5Hz'], '2H', 1.43, 1.43), ('t', ['7.3Hz'], '3H', 0.95... | 19 | 10 | 19 |
10.1039_d1gc01870a | CCCCOC(=O)C=C1c2cc(OC)ccc2C(=O)N1OC | 4 | 4 | [0.09617264 0.70781253 0.24191594 0.79375003] | [0.09168504 0.80937503 0.90359469 0.92500004] | 13C NMR | 101 MHz | CDCl3 | 166.1, 164.4, 161.9, 144.1, 132.5, 124.9, 119.6, 118.1, 113.1, 97.5, 64.6, 64.4, 55.9, 30.8, 19.3, 13.8 | null | [(166.1, None, None), (164.4, None, None), (161.9, None, None), (144.1, None, None), (132.5, None, None), (124.9, None, None), (119.6, None, None), (118.1, None, None), (113.1, None, None), (97.5, None, None), (64.6, None, None), (64.4, None, None), (55.9, None, None), (30.8, None, None), (19.3, None, None), (13.8, Non... | 16 | 16 | 16 |
10.1039_d1gc01870a | CCOC(=O)C=Cc1ccccc1NC(C)=O | 5 | 5 | [0.09486087 0.18056642 0.22631293 0.22265627] | [0.09168504 0.23750001 0.90359469 0.39375001] | 1H NMR | 400 MHz | CDCl3 | 7.79 (dd, J = 15.8, 2.9 Hz, 1H), 7.74-7.55 (m, 2H), 7.55-7.49 (m, 1H), 7.37-7.32 (m, 1H), 7.19-7.14 (m, 1H), 6.36 (dd, J = 15.8, 6.6 Hz, 1H), 4.26-4.21 (m, 2H), 2.19 (d, J = 7.2 Hz, 3H), 1.31 (td, J = 7.1, 4.0 Hz, 3H) | null | [('dd', ['15.8Hz', '2.9Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.74, 7.55), ('m', [], '1H', 7.55, 7.49), ('m', [], '1H', 7.37, 7.32), ('m', [], '1H', 7.19, 7.14), ('dd', ['15.8Hz', '6.6Hz'], '1H', 6.36, 6.36), ('m', [], '2H', 4.26, 4.21), ('d', ['7.2Hz'], '3H', 2.19, 2.19), ('td', ['7.1Hz', '4.0Hz'], '3H', 1.31, 1.31)... | 15 | 10 | 15 |
10.1039_d1gc01870a | CCOC(=O)C=Cc1ccccc1NC(C)=O | 5 | 5 | [0.09486087 0.18056642 0.22631293 0.22265627] | [0.09168504 0.23750001 0.90359469 0.39375001] | 13C NMR | 101 MHz | CDCl3 | 169.2, 166.9, 139.6, 136.1, 130.8, 127.9, 127.2, 126.0, 125.6, 120.4, 60.8, 24.2, 14.4 | null | [(169.2, None, None), (166.9, None, None), (139.6, None, None), (136.1, None, None), (130.8, None, None), (127.9, None, None), (127.2, None, None), (126.0, None, None), (125.6, None, None), (120.4, None, None), (60.8, None, None), (24.2, None, None), (14.4, None, None)] | 13 | 13 | 13 |
10.1039_d1gc01870a | COC(=O)C=Cc1ccccc1NC(C)=O | 5 | 5 | [0.09479184 0.43437503 0.23169804 0.47656254] | [0.09168504 0.49140629 0.90359469 0.64765629] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 15.8 Hz, 1H), 7.67-7.63 (m, 2H), 7.52 (d, J = 7.8 Hz, 1H), 7.35 (t, J = 7.6 Hz, 1H), 7.17 (t, J = 7.6 Hz, 1H), 6.36 (d, J = 15.7 Hz, 1H), 3.78 (s, 3H), 2.20 (s, 3H) | null | [('d', ['15.8Hz'], '1H', 7.8, 7.8), ('m', [], '2H', 7.67, 7.63), ('d', ['7.8Hz'], '1H', 7.52, 7.52), ('t', ['7.6Hz'], '1H', 7.35, 7.35), ('t', ['7.6Hz'], '1H', 7.17, 7.17), ('d', ['15.7Hz'], '1H', 6.36, 6.36), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 2.2, 2.2)] | 13 | 9 | 13 |
10.1039_d1gc01870a | COC(=O)C=Cc1ccccc1NC(C)=O | 5 | 5 | [0.09479184 0.43437503 0.23169804 0.47656254] | [0.09168504 0.49140629 0.90359469 0.64765629] | 13C NMR | 101 MHz | CDCl3 | 169.2, 167.3, 139.8, 136.1, 130.9, 127.9, 127.2, 126.1, 125.6, 120.1, 51.9, 24.2 | null | [(169.2, None, None), (167.3, None, None), (139.8, None, None), (136.1, None, None), (130.9, None, None), (127.9, None, None), (127.2, None, None), (126.1, None, None), (125.6, None, None), (120.1, None, None), (51.9, None, None), (24.2, None, None)] | 12 | 12 | 12 |
10.1039_d1gc01870a | [C-]#[N+]C=Cc1ccccc1NC(C)=O | 5 | 5 | [0.09499895 0.68828128 0.20408206 0.72734378] | [0.09113272 0.74296878 0.90359469 0.87890632] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.57 (m, 3H), 7.48-7.42 (m, 2H), 7.40-7.21 (m, 1H), 5.82 (d, J = 16.5 Hz, 1H), 2.22 (s, 3H) | null | [('m', [], '3H', 7.61, 7.57), ('m', [], '2H', 7.48, 7.42), ('m', [], '1H', 7.4, 7.21), ('d', ['16.5Hz'], '1H', 5.82, 5.82), ('s', [], '3H', 2.22, 2.22)] | 10 | 8 | 10 |
10.1039_d1gc01870a | [C-]#[N+]C=Cc1ccccc1NC(C)=O | 5 | 5 | [0.09499895 0.68828128 0.20408206 0.72734378] | [0.09113272 0.74296878 0.90359469 0.87890632] | 13C NMR | 101 MHz | CDCl3 | 169.3, 146.4, 135.6, 131.8, 127.7, 126.4, 126.1, 126.1, 118.3, 97.8, 23.9 | null | [(169.3, None, None), (146.4, None, None), (135.6, None, None), (131.8, None, None), (127.7, None, None), (126.4, None, None), (126.1, None, None), (126.1, None, None), (118.3, None, None), (97.8, None, None), (23.9, None, None)] | 11 | 11 | 11 |
10.1039_d1gc01870a | CC(=O)Nc1ccccc1/C=C/c1ccccc1 | 6 | 6 | [0.09499895 0.08491212 0.22755564 0.14394532] | [0.09168504 0.15859376 0.90359469 0.3125 ] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.76 (m, 1H), 7.54-7.50 (m, 3H), 7.40-7.36 (m, 2H), 7.32-7.28 (m, 2H), 7.20-7.11 (m, 2H), 6.99 (d, J = 16.1 Hz, 1H), 2.20 (s, 3H) | null | [('m', [], '1H', 7.8, 7.76), ('m', [], '3H', 7.54, 7.5), ('m', [], '2H', 7.4, 7.36), ('m', [], '2H', 7.32, 7.28), ('m', [], '2H', 7.2, 7.11), ('d', ['16.1Hz'], '1H', 6.99, 6.99), ('s', [], '3H', 2.2, 2.2)] | 15 | 11 | 14 |
10.1039_d1gc01870a | CC(=O)Nc1ccccc1/C=C/c1ccccc1 | 6 | 6 | [0.09499895 0.08491212 0.22755564 0.14394532] | [0.09168504 0.15859376 0.90359469 0.3125 ] | 13C NMR | 101 MHz | CDCl3 | 168.7, 137.1, 134.8, 132.6, 132.5, 130.5, 128.9, 128.5, 128.3, 127.0, 126.8, 125.8, 124.5, 124.4, 123.6, 24.4 | null | [(168.7, None, None), (137.1, None, None), (134.8, None, None), (132.6, None, None), (132.5, None, None), (130.5, None, None), (128.9, None, None), (128.5, None, None), (128.3, None, None), (127.0, None, None), (126.8, None, None), (125.8, None, None), (124.5, None, None), (124.4, None, None), (123.6, None, None), (24.... | 16 | 14 | 16 |
10.1039_d1gc01870a | CC(=O)Nc1ccccc1C1=CC(=O)N(c2ccccc2)C1=O | 6 | 6 | [0.09513704 0.35546879 0.22078973 0.44765626] | [0.09113272 0.46171878 0.90304235 0.61796878] | 1H NMR | 400 MHz | CDCl3 | 8.91 (s, 1H), 7.87 (d, J = 8.2 Hz, 1H), 7.53-7.47 (m, 4H), 7.44-7.37 (m, 3H), 7.29-7.25 (m, 1H), 6.80 (s, 1H), 2.12 (s, 3H) | null | [('s', [], '1H', 8.91, 8.91), ('d', ['8.2Hz'], '1H', 7.87, 7.87), ('m', [], '4H', 7.53, 7.47), ('m', [], '3H', 7.44, 7.37), ('m', [], '1H', 7.29, 7.25), ('s', [], '1H', 6.8, 6.8), ('s', [], '3H', 2.12, 2.12)] | 14 | 10 | 14 |
10.1039_d1gc01870a | CC(=O)Nc1ccccc1C1=CC(=O)N(c2ccccc2)C1=O | 6 | 6 | [0.09513704 0.35546879 0.22078973 0.44765626] | [0.09113272 0.46171878 0.90304235 0.61796878] | 13C NMR | 101 MHz | CDCl3 | 170.9, 169.0, 168.5, 146.2, 135.6, 132.3, 131.2, 131.1, 129.4, 128.7, 128.4, 126.3, 126.2, 126.0, 122.5, 24.5 | null | [(170.9, None, None), (169.0, None, None), (168.5, None, None), (146.2, None, None), (135.6, None, None), (132.3, None, None), (131.2, None, None), (131.1, None, None), (129.4, None, None), (128.7, None, None), (128.4, None, None), (126.3, None, None), (126.2, None, None), (126.0, None, None), (122.5, None, None), (24.... | 18 | 16 | 16 |
10.1039_d1gc01870a | C(/C=C1\c2cc(C)ccc2C(=O)N\1OC)(OCC)=O | 6 | 6 | [0.09596552 0.65820312 0.23017915 0.7449219 ] | [0.09113272 0.75937506 0.90359469 0.91718754] | 1H NMR | 400 MHz | CDCl3 | 8.77 (s, 1H), 7.67 (d, J = 7.7 Hz, 1H), 7.35 (d, J = 7.7 Hz, 1H), 5.91 (s, 1H), 4.25 (q, J = 7.1 Hz, 2H), 3.99 (s, 3H), 2.47 (s, 3H), 1.33 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.77, 8.77), ('d', ['7.7Hz'], '1H', 7.67, 7.67), ('d', ['7.7Hz'], '1H', 7.35, 7.35), ('s', [], '1H', 5.91, 5.91), ('q', ['7.1Hz'], '2H', 4.25, 4.25), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 2.47, 2.47), ('t', ['7.1Hz'], '3H', 1.33, 1.33)] | 15 | 8 | 15 |
10.1039_d1gc01870a | C(/C=C1\c2cc(C)ccc2C(=O)N\1OC)(OCC)=O | 6 | 6 | [0.09596552 0.65820312 0.23017915 0.7449219 ] | [0.09113272 0.75937506 0.90359469 0.91718754] | 13C NMR | 101 MHz | CDCl3 | 166.0, 161.8, 144.6, 144.0, 132.3, 130.4, 128.7, 124.8, 123.2, 97.4, 64.3, 60.6, 22.4, 14.4 | null | [(166.0, None, None), (161.8, None, None), (144.6, None, None), (144.0, None, None), (132.3, None, None), (130.4, None, None), (128.7, None, None), (124.8, None, None), (123.2, None, None), (97.4, None, None), (64.3, None, None), (60.6, None, None), (22.4, None, None), (14.4, None, None)] | 14 | 14 | 14 |
10.1039_d1gc01870a | C(/C=C1\c2cc(C)ccc2C(=O)N\1OC)(OC)=O | 7 | 7 | [0.09575839 0.10976563 0.2361166 0.19628908] | [0.09113272 0.21152344 0.90359469 0.36660158] | 1H NMR | 400 MHz | CDCl3 | 8.77 (s, 1H), 7.68 (d, J = 7.6 Hz, 1H), 7.36 (d, J = 7.7 Hz, 1H), 5.92 (s, 1H), 3.99 (s, 3H), 3.80 (s, 3H), 2.47 (s, 3H) | null | [('s', [], '1H', 8.77, 8.77), ('d', ['7.6Hz'], '1H', 7.68, 7.68), ('d', ['7.7Hz'], '1H', 7.36, 7.36), ('s', [], '1H', 5.92, 5.92), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.47, 2.47)] | 13 | 7 | 13 |
10.1039_d1gc01870a | C(/C=C1\c2cc(C)ccc2C(=O)N\1OC)(OC)=O | 7 | 7 | [0.09575839 0.10976563 0.2361166 0.19628908] | [0.09113272 0.21152344 0.90359469 0.36660158] | 13C NMR | 101 MHz | CDCl3 | 166.4, 161.8, 144.7, 144.3, 132.3, 130.4, 128.7, 124.8, 123.2, 96.8, 64.3, 51.8, 22.4 | null | [(166.4, None, None), (161.8, None, None), (144.7, None, None), (144.3, None, None), (132.3, None, None), (130.4, None, None), (128.7, None, None), (124.8, None, None), (123.2, None, None), (96.8, None, None), (64.3, None, None), (51.8, None, None), (22.4, None, None)] | 13 | 13 | 13 |
10.1021_ol202966m | C(O[Si](C)(C)C(C)(C)C)c1ccc(Br)o1 | 1 | 1 | [0.583364 0.48515628 0.6925552 0.53984378] | [0.11475184 0.58671878 0.8841453 0.81093752] | 1H NMR | 500 MHz | CDCl3 | 6.21 (d, J = 3.2, 1H), 6.19 (d, J = 3.2, 1H), 4.57 (s, 2H), 1.03-0.72 (m, 9H), 0.20--0.03 (m, 6H) | null | [('d', "['3.2Hz']", '1H', 6.21, 6.21), ('d', "['3.2Hz']", '1H', 6.19, 6.19), ('s', [], '2H', 4.57, 4.57), ('m', [], '9H', 1.03, 0.72), ('m', [], '6H', 0.2, -0.03)] | 19 | 5 | 19 |
10.1021_ol202966m | C(O[Si](C)(C)C(C)(C)C)c1ccc(Br)o1 | 1 | 1 | [0.583364 0.48515628 0.6925552 0.53984378] | [0.11475184 0.58671878 0.8841453 0.81093752] | 13C NMR | 75 MHz | CDCl3 | 156.62, 121.33, 112.06, 110.12, 58.27, 26.10, 18.64,-4.99 | null | [(156.62, None, None), (121.33, None, None), (112.06, None, None), (110.12, None, None), (58.27, None, None), (26.1, None, None), (18.64, None, None), (-4.99, None, None)] | 11 | 8 | 8 |
10.1021_ol202966m | COC(=O)C(C)(C)c1ccc(CO[Si](C)(C)C(C)(C)C)o1 | 2 | 2 | [0.55505516 0.29023438 0.71783093 0.3511719 ] | [0.11525736 0.39609377 0.88363977 0.60000002] | 1H NMR | 400 MHz | CDCl3 | 6.15 (d, J = 3.2, 1H), 6.07 (d, J = 3.2, 1H), 4.60 (s, 2H), 3.66 (s, 3H), 1.54 (s, 6H), 0.92-0.86 (m, 9H), 0.08-0.05 (m, 6H) | null | [('d', "['3.2Hz']", '1H', 6.15, 6.15), ('d', "['3.2Hz']", '1H', 6.07, 6.07), ('s', [], '2H', 4.6, 4.6), ('s', [], '3H', 3.66, 3.66), ('s', [], '6H', 1.54, 1.54), ('m', [], '9H', 0.92, 0.86), ('m', [], '6H', 0.08, 0.05)] | 28 | 7 | 28 |
10.1021_ol202966m | COC(=O)C(C)(C)c1ccc(CO[Si](C)(C)C(C)(C)C)o1 | 2 | 2 | [0.55505516 0.29023438 0.71783093 0.3511719 ] | [0.11525736 0.39609377 0.88363977 0.60000002] | 13C NMR | 100 MHz | CDCl3 | 157.28, 153.59, 108.13, 105.63, 77.56, 77.44, 77.24, 76.92, 58.42, 52.59, 43.65, 26.05, 24.76, 18.57,-5.00 | null | [(157.28, None, None), (153.59, None, None), (108.13, None, None), (105.63, None, None), (77.56, None, None), (77.44, None, None), (77.24, None, None), (76.92, None, None), (58.42, None, None), (52.59, None, None), (43.65, None, None), (26.05, None, None), (24.76, None, None), (18.57, None, None), (-5.0, None, None)] | 16 | 12 | 15 |
10.1021_ol202966m | C(O[Si](C)(C)C(C)(C)C)c1ccc(C(C)(C)C=O)o1 | 2 | 2 | [0.57325371 0.76171883 0.71681991 0.82343755] | [0.11424633 0.86406253 0.88313423 0.89843758] | 1H NMR | 500 MHz | CDCl3 | 9.48 (s, 1H), 6.17 (d, J = 3.2, 1H), 6.11 (d, J = 3.2, 1H), 4.58 (s, 2H), 1.39 (s, 6H), 0.98-0.76 (m, 9H), 0.14--0.10 (m, 6H) | null | [('s', [], '1H', 9.48, 9.48), ('d', "['3.2Hz']", '1H', 6.17, 6.17), ('d', "['3.2Hz']", '1H', 6.11, 6.11), ('s', [], '2H', 4.58, 4.58), ('s', [], '6H', 1.39, 1.39), ('m', [], '9H', 0.98, 0.76), ('m', [], '6H', 0.14, -0.1)] | 26 | 7 | 26 |
10.1021_ol202966m | C(O[Si](C)(C)C(C)(C)C)c1ccc(C(C)(C)C=O)o1 | 2 | 2 | [0.57325371 0.76171883 0.71681991 0.82343755] | [0.11424633 0.86406253 0.88313423 0.89843758] | 13C NMR | 100 MHz | CDCl3 | 200.41, 154.98, 154.79, 108.42, 107.39, 58.38, 48.21, 26.05, 20.67, 18.60,-5.00 | null | [(200.41, None, None), (154.98, None, None), (154.79, None, None), (108.42, None, None), (107.39, None, None), (58.38, None, None), (48.21, None, None), (26.05, None, None), (20.67, None, None), (18.6, None, None), (-5.0, None, None)] | 15 | 11 | 11 |
10.1039_c8ob00205c | OCCC1CCCCC1 | 2 | 2 | [0.11904872 0.77734383 0.17945773 0.86484381] | [0.11424633 0.63945316 0.88363977 0.75742194] | 1H NMR | not_known | CDCl3 | 3.68 (t, J = 6.7 Hz, 2H), 1.78-1.59 (m, 5H), 1.51-1.11 (m, 7H), 1.02-0.84 (m, 2H) | null | [('t', ['6.7Hz'], '2H', 3.68, 3.68), ('m', [], '5H', 1.78, 1.59), ('m', [], '7H', 1.51, 1.11), ('m', [], '2H', 1.02, 0.84)] | 16 | 7 | 16 |
10.1039_c8ob00205c | O=CCC1CCCCC1 | 3 | 3 | [0.11879597 0.1623047 0.16302851 0.24863284] | [0.11475184 0.09204103 0.88212326 0.14394532] | 1H NMR | not_known | CDCl3 | 9.75 (s, 1H), 2.29 (dd, J = 1.9, 6.9 Hz, 2H), 1.97-1.57 (m, 6H), 1.40-0.84 (m, 5H) | null | [('s', [], '1H', 9.75, 9.75), ('dd', ['1.9Hz', '6.9Hz'], '2H', 2.29, 2.29), ('m', [], '6H', 1.97, 1.57), ('m', [], '5H', 1.4, 0.84)] | 14 | 6 | 14 |
10.1039_c8ob00205c | O=CCC1CCCCC1 | 3 | 3 | [0.11879597 0.1623047 0.16302851 0.24863284] | [0.11475184 0.09204103 0.88212326 0.14394532] | 13C NMR | not_known | CDCl3 | 203.00, 51.38, 33.22, 32.68, 26.04, 25.97 | null | [(203.0, None, None), (51.38, None, None), (33.22, None, None), (32.68, None, None), (26.04, None, None), (25.97, None, None)] | 8 | 6 | 6 |
10.1039_c8ob00205c | CCOC(=O)C=C(CC)CC | 4 | 4 | [0.11829045 0.37343752 0.22697611 0.45156252] | [0.11475184 0.23476564 0.88161773 0.35429691] | 1H NMR | not_known | CDCl3 | 5.59 (s, 1H), 4.14 (q, J = 6.7 Hz, 2H), 2.61 (q, J = 7.4 Hz, 2H), 2.18 (q, J = 7.4 Hz, 2H), 1.27 (t, J = 6.6 Hz, 3H), 1.06 (t, J = 7.4 Hz, 6H) | null | [('s', [], '1H', 5.59, 5.59), ('q', ['6.7Hz'], '2H', 4.14, 4.14), ('q', ['7.4Hz'], '2H', 2.61, 2.61), ('q', ['7.4Hz'], '2H', 2.18, 2.18), ('t', ['6.6Hz'], '3H', 1.27, 1.27), ('t', ['7.4Hz'], '6H', 1.06, 1.06)] | 16 | 5 | 16 |
10.1039_c8ob00205c | CCOC(=O)C=C(CC)CC | 4 | 4 | [0.11829045 0.37343752 0.22697611 0.45156252] | [0.11475184 0.23476564 0.88161773 0.35429691] | 13C NMR | not_known | CDCl3 | 167.30, 166.65, 113.71, 59.44, 30.74, 25.44, 14.33, 13.04, 12.02 | null | [(167.3, None, None), (166.65, None, None), (113.71, None, None), (59.44, None, None), (30.74, None, None), (25.44, None, None), (14.33, None, None), (13.04, None, None), (12.02, None, None)] | 9 | 7 | 9 |
10.1039_c8ob00205c | CCC(CC)CC=O | 5 | 5 | [0.11879597 0.54531252 0.16252298 0.62500004] | [0.11475184 0.5460938 0.8826287 0.77109381] | 1H NMR | not_known | CDCl3 | 9.77 (t, J = 2.3 Hz, 1H), 2.33 (dd, J = 2.5, 6.6 Hz, 2H), 1.84 (td, J = 6.5, 12.8 Hz, 1H), 1.46-1.25 (m, 4H), 0.88 (t, J = 7.4 Hz, 6H) | null | [('t', ['2.3Hz'], '1H', 9.77, 9.77), ('dd', ['2.5Hz', '6.6Hz'], '2H', 2.33, 2.33), ('td', ['6.5Hz', '12.8Hz'], '1H', 1.84, 1.84), ('m', [], '4H', 1.46, 1.25), ('t', ['7.4Hz'], '6H', 0.88, 0.88)] | 14 | 5 | 14 |
10.1039_c8ob00205c | CCC(CC)CC=O | 5 | 5 | [0.11879597 0.54531252 0.16252298 0.62500004] | [0.11475184 0.5460938 0.8826287 0.77109381] | 13C NMR | not_known | CDCl3 | 203.43, 47.84, 35.88, 26.15, 10.92 | null | [(203.43, None, None), (47.84, None, None), (35.88, None, None), (26.15, None, None), (10.92, None, None)] | 7 | 5 | 5 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.