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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_anie.201204910 | CCCCOC(=O)c1cc(O)c(O)c(O)c1 | 9 | 9 | [0.15367385 0.09018555 0.31895616 0.15468751] | [0.15035715 0.16435548 0.85018126 0.24882814] | 1H NMR | 300 MHz | DMSO-d6 | 9.25-8.95 (m, 3H), 6.95 (s, 2H), 4.16 (t, J = 6.5 Hz, 2H), 1.69-1.56 (m, 2H), 1.48-1.30 (m, 2H), 0.92 (t, J = 7.4 Hz, 3H) | null | [('m', [], '3H', 9.25, 8.95), ('s', [], '2H', 6.95, 6.95), ('t', ['6.5Hz'], '2H', 4.16, 4.16), ('m', [], '2H', 1.69, 1.56), ('m', [], '2H', 1.48, 1.3), ('t', ['7.4Hz'], '3H', 0.92, 0.92)] | 14 | 7 | 14 |
10.1002_anie.201204910 | CCCCOC(=O)c1cc(O)c(O)c(O)c1 | 9 | 9 | [0.15367385 0.09018555 0.31895616 0.15468751] | [0.15035715 0.16435548 0.85018126 0.24882814] | 13C NMR | 75 MHz | DMSO-d6 | 166.30, 145.99, 138.78, 120.01, 108.89, 64.12, 30.80, 19.25, 14.06 | null | [(166.3, None, None), (145.99, None, None), (138.78, None, None), (120.01, None, None), (108.89, None, None), (64.12, None, None), (30.8, None, None), (19.25, None, None), (14.06, None, None)] | 11 | 9 | 9 |
10.1002_anie.201204910 | CCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 9 | 9 | [0.15395024 0.27343752 0.37285256 0.34296876] | [0.15090994 0.35000001 0.85018126 0.47343753] | 1H NMR | 300 MHz | DMSO-d6 | 14.95 (s, 1H), 9.89 (s, 1H), 9.73 (s, 1H), 8.36 (d, J = 1.1 Hz, 1H), 7.58 (d, J = 1.5 Hz, 1H), 7.44 (s, 1H), 4.31 (t, J = 6.6 Hz, 2H), 4.01 (s, 3H), 1.82-1.64 (m, 2H), 1.53-1.32 (m, 2H), 0.95 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 14.95, 14.95), ('s', [], '1H', 9.89, 9.89), ('s', [], '1H', 9.73, 9.73), ('d', ['1.1Hz'], '1H', 8.36, 8.36), ('d', ['1.5Hz'], '1H', 7.58, 7.58), ('s', [], '1H', 7.44, 7.44), ('t', ['6.6Hz'], '2H', 4.31, 4.31), ('s', [], '3H', 4.01, 4.01), ('m', [], '2H', 1.82, 1.64), ('m', [], '2H', 1.53, 1.32), ('t', ... | 18 | 11 | 18 |
10.1002_anie.201204910 | CCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 9 | 9 | [0.15395024 0.27343752 0.37285256 0.34296876] | [0.15090994 0.35000001 0.85018126 0.47343753] | 13C NMR | 75 MHz | DMSO-d6 | 183.57, 166.61, 154.17, 152.49, 151.90, 138.47, 138.22, 130.24, 124.15, 116.70, 114.45, 110.47, 65.89, 56.72, 30.68, 19.17, 14.10 | null | [(183.57, None, None), (166.61, None, None), (154.17, None, None), (152.49, None, None), (151.9, None, None), (138.47, None, None), (138.22, None, None), (130.24, None, None), (124.15, None, None), (116.7, None, None), (114.45, None, None), (110.47, None, None), (65.89, None, None), (56.72, None, None), (30.68, None, N... | 17 | 17 | 17 |
10.1002_anie.201204910 | CCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 9 | 9 | [0.15339747 0.49609379 0.36345525 0.56484376] | [0.15035715 0.57187502 0.84907565 0.65781256] | 1H NMR | 300 MHz | CDCl3 | 7.35 (s, 2H), 5.99 (s, 3H), 4.29 (t, J = 6.6 Hz, 2H), 1.85-1.68 (m, 2H), 1.52-1.24 (m, 6H), 0.92 (dd, J = 8.6, 4.3 Hz, 3H) | null | [('s', [], '2H', 7.35, 7.35), ('s', [], '3H', 5.99, 5.99), ('t', ['6.6Hz'], '2H', 4.29, 4.29), ('m', [], '2H', 1.85, 1.68), ('m', [], '6H', 1.52, 1.24), ('dd', ['8.6Hz', '4.3Hz'], '3H', 0.92, 0.92)] | 18 | 9 | 18 |
10.1002_anie.201204910 | CCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 9 | 9 | [0.15339747 0.49609379 0.36345525 0.56484376] | [0.15035715 0.57187502 0.84907565 0.65781256] | 13C NMR | 75 MHz | CD3COCD3 | 165.83, 145.08, 137.67, 121.21, 108.81, 64.10, 31.32, 28.60, 25.57, 22.33, 13.38 | null | [(165.83, None, None), (145.08, None, None), (137.67, None, None), (121.21, None, None), (108.81, None, None), (64.1, None, None), (31.32, None, None), (28.6, None, None), (25.57, None, None), (22.33, None, None), (13.38, None, None)] | 13 | 11 | 11 |
10.1002_anie.201204910 | CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 9 | 9 | [0.15367385 0.6816407 0.39689864 0.75039064] | [0.15035715 0.75703129 0.84907565 0.84296879] | 13C NMR | 75 MHz | DMSO-d6 | 166.29, 145.99, 138.79, 119.99, 108.88, 64.40, 31.68, 29.11, 29.10, 28.74, 26.00, 22.53, 14.41 | null | [(166.29, None, None), (145.99, None, None), (138.79, None, None), (119.99, None, None), (108.88, None, None), (64.4, None, None), (31.68, None, None), (29.11, None, None), (29.1, None, None), (28.74, None, None), (26.0, None, None), (22.53, None, None), (14.41, None, None)] | 15 | 13 | 13 |
10.1002_anie.201204910 | CCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 10 | 10 | [0.15422663 0.09501953 0.46102156 0.16904297] | [0.14925159 0.18320313 0.85018126 0.32460939] | 1H NMR | 300 MHz | DMSO-d6 | 14.94 (s, 1H), 9.88 (s, 1H), 9.71 (s, 1H), 8.34 (d, J = 1.2 Hz, 1H), 7.57 (d, J = 1.5 Hz, 1H), 7.41 (s, 1H), 4.29 (t, J = 6.7 Hz, 2H), 4.01 (s, 3H), 1.81-1.64 (m, 2H), 1.45-1.17 (m, 10H), 0.85 (dd, J = 8.8, 4.8 Hz, 3H) | null | [('s', [], '1H', 14.94, 14.94), ('s', [], '1H', 9.88, 9.88), ('s', [], '1H', 9.71, 9.71), ('d', ['1.2Hz'], '1H', 8.34, 8.34), ('d', ['1.5Hz'], '1H', 7.57, 7.57), ('s', [], '1H', 7.41, 7.41), ('t', ['6.7Hz'], '2H', 4.29, 4.29), ('s', [], '3H', 4.01, 4.01), ('m', [], '2H', 1.81, 1.64), ('m', [], '10H', 1.45, 1.17), ('dd'... | 26 | 15 | 26 |
10.1002_anie.201204910 | CCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 10 | 10 | [0.15422663 0.09501953 0.46102156 0.16904297] | [0.14925159 0.18320313 0.85018126 0.32460939] | 13C NMR | 75 MHz | DMSO-d6 | 183.53, 166.57, 154.15, 152.46, 151.89, 138.46, 138.22, 130.21, 124.13, 116.67, 114.42, 110.42, 66.17, 56.68, 31.67, 29.10, 29.05, 28.56, 25.87, 22.53, 14.40 | null | [(183.53, None, None), (166.57, None, None), (154.15, None, None), (152.46, None, None), (151.89, None, None), (138.46, None, None), (138.22, None, None), (130.21, None, None), (124.13, None, None), (116.67, None, None), (114.42, None, None), (110.42, None, None), (66.17, None, None), (56.68, None, None), (31.67, None,... | 21 | 21 | 21 |
10.1002_anie.201204910 | CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 10 | 10 | [0.15339747 0.34804689 0.42978929 0.4167969 ] | [0.15035715 0.42343752 0.84962845 0.50859378] | 1H NMR | 400 MHz | DMSO-d6 | 9.12 (s, 3H), 6.95 (s, 2H), 4.15 (t, J = 6.5 Hz, 2H), 1.64 (dd, J = 13.9, 6.8 Hz, 2H), 1.40-1.14 (m, 14H), 0.85 (t, J = 6.7 Hz, 3H) | null | [('s', [], '3H', 9.12, 9.12), ('s', [], '2H', 6.95, 6.95), ('t', ['6.5Hz'], '2H', 4.15, 4.15), ('dd', ['13.9Hz', '6.8Hz'], '2H', 1.64, 1.64), ('m', [], '14H', 1.4, 1.14), ('t', ['6.7Hz'], '3H', 0.85, 0.85)] | 26 | 13 | 26 |
10.1002_anie.201204910 | CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 10 | 10 | [0.15339747 0.34804689 0.42978929 0.4167969 ] | [0.15035715 0.42343752 0.84962845 0.50859378] | 13C NMR | 101 MHz | DMSO-d6 | 166.32, 146.00, 138.80, 120.03, 108.99, 108.92, 64.40, 31.76, 29.45, 29.42, 29.32, 29.16, 28.75, 25.99, 22.56, 14.40 | null | [(166.32, None, None), (146.0, None, None), (138.8, None, None), (120.03, None, None), (108.99, None, None), (108.92, None, None), (64.4, None, None), (31.76, None, None), (29.45, None, None), (29.42, None, None), (29.32, None, None), (29.16, None, None), (28.75, None, None), (25.99, None, None), (22.56, None, None), (... | 17 | 15 | 16 |
10.1002_anie.201204910 | CCCCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 10 | 10 | [0.15408845 0.53984378 0.49363578 0.61328125] | [0.14980437 0.62812504 0.84962845 0.76875004] | 1H NMR | 300 MHz | DMSO-d6 | 14.96 (s, 1H), 9.76 (s, 2H), 8.34 (s, 1H), 7.57 (s, 1H), 7.42 (s, 1H), 4.29 (t, J = 6.6 Hz, 2H), 4.01 (s, 3H), 1.82-1.64 (m, 2H), 1.47-1.14 (m, 14H), 0.83 (t, J = 6.6 Hz, 3H) | null | [('s', [], '1H', 14.96, 14.96), ('s', [], '2H', 9.76, 9.76), ('s', [], '1H', 8.34, 8.34), ('s', [], '1H', 7.57, 7.57), ('s', [], '1H', 7.42, 7.42), ('t', ['6.6Hz'], '2H', 4.29, 4.29), ('s', [], '3H', 4.01, 4.01), ('m', [], '2H', 1.82, 1.64), ('m', [], '14H', 1.47, 1.14), ('t', ['6.6Hz'], '3H', 0.83, 0.83)] | 30 | 17 | 30 |
10.1002_anie.201204910 | CCCCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 10 | 10 | [0.15408845 0.53984378 0.49363578 0.61328125] | [0.14980437 0.62812504 0.84962845 0.76875004] | 13C NMR | 75 MHz | DMSO-d6 | 183.54, 166.58, 154.16, 152.47, 151.90, 138.47, 138.23, 130.22, 124.13, 116.68, 114.43, 110.43, 66.17, 56.68, 31.75, 29.38, 29.14, 29.10, 28.54, 25.85, 22.54, 14.39 | null | [(183.54, None, None), (166.58, None, None), (154.16, None, None), (152.47, None, None), (151.9, None, None), (138.47, None, None), (138.23, None, None), (130.22, None, None), (124.13, None, None), (116.68, None, None), (114.43, None, None), (110.43, None, None), (66.17, None, None), (56.68, None, None), (31.75, None, ... | 23 | 23 | 22 |
10.1002_anie.201204910 | CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 10 | 10 | [0.15146272 0.79218754 0.47815788 0.86093756] | [0.15035715 0.86718757 0.84907565 0.89843757] | 1H NMR | 300 MHz | CD3COCD3 | 7.13 (s, 2H), 4.22 (t, J = 6.6 Hz, 2H), 1.80-1.65 (m, 2H), 1.54-1.21 (m, 22H), 0.88 (m, 3H) | null | [('s', [], '2H', 7.13, 7.13), ('t', ['6.6Hz'], '2H', 4.22, 4.22), ('m', [], '2H', 1.8, 1.65), ('m', [], '22H', 1.54, 1.21), ('m', [], '3H', 0.88, 0.88)] | 34 | 17 | 31 |
10.1002_anie.201204910 | CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 10 | 10 | [0.15146272 0.79218754 0.47815788 0.86093756] | [0.15035715 0.86718757 0.84907565 0.89843757] | 13C NMR | 75 MHz | CD3COCD3 | 165.83, 145.10, 137.69, 121.21, 108.83, 99.98, 64.10, 31.73, 25.90, 22.42, 13.45 | null | [(165.83, None, None), (145.1, None, None), (137.69, None, None), (121.21, None, None), (108.83, None, None), (99.98, None, None), (64.1, None, None), (31.73, None, None), (25.9, None, None), (22.42, None, None), (13.45, None, None)] | 21 | 19 | 11 |
10.1002_anie.201204910 | CCCCCCCCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 11 | 11 | [0.15464122 0.16826173 0.56273373 0.24257814] | [0.14980437 0.2574219 0.84962845 0.39882814] | 13C NMR | 75 MHz | DMSO-d6 | 183.56, 166.61, 154.14, 152.49, 151.89, 138.46, 138.36, 130.17, 124.10, 116.69, 114.46, 110.44, 66.15, 56.68, 31.74, 29.49, 29.45, 29.36, 29.31, 29.15, 29.03, 28.52, 25.82, 22.54, 14.40 | null | [(183.56, None, None), (166.61, None, None), (154.14, None, None), (152.49, None, None), (151.89, None, None), (138.46, None, None), (138.36, None, None), (130.17, None, None), (124.1, None, None), (116.69, None, None), (114.46, None, None), (110.44, None, None), (66.15, None, None), (56.68, None, None), (31.74, None, ... | 27 | 27 | 25 |
10.1002_anie.201204910 | O(c1c(OCc2ccccc2)cc(C(=O)O)cc1OCc1ccccc1)Cc1ccccc1 | 11 | 11 | [0.15339747 0.59453128 0.26616532 0.65234375] | [0.14925159 0.68281254 0.85128682 0.87968753] | 1H NMR | 300 MHz | DMSO-d6 | 12.95 (s, 1H), 7.51-7.26 (m, 17H), 5.19 (s, 4H), 5.05 (s, 2H) | null | [('s', [], '1H', 12.95, 12.95), ('m', [], '17H', 7.51, 7.26), ('s', [], '4H', 5.19, 5.19), ('s', [], '2H', 5.05, 5.05)] | 24 | 10 | 24 |
10.1002_anie.201204910 | O(c1c(OCc2ccccc2)cc(C(=O)O)cc1OCc1ccccc1)Cc1ccccc1 | 11 | 11 | [0.15339747 0.59453128 0.26616532 0.65234375] | [0.14925159 0.68281254 0.85128682 0.87968753] | 13C NMR | 75 MHz | DMSO-d6 | 167.29, 152.45, 141.41, 137.83, 137.30, 128.88, 128.65, 128.54, 128.48, 128.35, 128.24, 128.02, 127.06, 126.86, 126.45, 108.64, 74.68, 70.65 | null | [(167.29, None, None), (152.45, None, None), (141.41, None, None), (137.83, None, None), (137.3, None, None), (128.88, None, None), (128.65, None, None), (128.54, None, None), (128.48, None, None), (128.35, None, None), (128.24, None, None), (128.02, None, None), (127.06, None, None), (126.86, None, None), (126.45, Non... | 28 | 15 | 18 |
10.1002_anie.201204910 | CCCCNC(=O)c1cc(O)c(O)c(O)c1 | 12 | 12 | [0.15339747 0.36757814 0.34631896 0.43320315] | [0.1486988 0.46093754 0.85018126 0.60156254] | 1H NMR | 300 MHz | CD3COCD3 | 8.15 (s, 2H), 7.62 (s, 1H), 7.06 (s, 2H), 3.46-3.25 (m, 2H), 1.57 (dq, J = 7.5, 6.6 Hz, 2H), 1.43-1.25 (m, 2H), 0.91 (t, J = 7.3 Hz, 3H) | null | [('s', [], '2H', 8.15, 8.15), ('s', [], '1H', 7.62, 7.62), ('s', [], '2H', 7.06, 7.06), ('m', [], '2H', 3.46, 3.25), ('dq', ['7.5Hz', '6.6Hz'], '2H', 1.57, 1.57), ('m', [], '2H', 1.43, 1.25), ('t', ['7.3Hz'], '3H', 0.91, 0.91)] | 15 | 8 | 14 |
10.1002_anie.201204910 | CCCCNC(=O)c1cc(O)c(O)c(O)c1 | 12 | 12 | [0.15339747 0.36757814 0.34631896 0.43320315] | [0.1486988 0.46093754 0.85018126 0.60156254] | 13C NMR | 75 MHz | CD3COCD3 | 167.10, 145.24, 135.96, 125.83, 106.81, 39.35, 31.61, 19.90, 13.24 | null | [(167.1, None, None), (145.24, None, None), (135.96, None, None), (125.83, None, None), (106.81, None, None), (39.35, None, None), (31.61, None, None), (19.9, None, None), (13.24, None, None)] | 11 | 9 | 9 |
10.1002_anie.201204910 | CCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 13 | 13 | [0.15395024 0.33515626 0.42757815 0.40937501] | [0.14925159 0.42343752 0.85018126 0.56562504] | 1H NMR | 300 MHz | DMSO-d6 | 14.93 (s, 1H), 9.73 (s, 2H), 8.32 (d, J = 1.2 Hz, 1H), 7.56 (d, J = 1.5 Hz, 1H), 7.40 (s, 1H), 4.28 (dd, J = 8.6, 4.8 Hz, 2H), 4.01 (s, 3H), 1.72 (dd, J = 14.5, 6.8 Hz, 2H), 1.52-1.18 (m, 6H), 0.97-0.77 (m, 3H) | null | [('s', [], '1H', 14.93, 14.93), ('s', [], '2H', 9.73, 9.73), ('d', ['1.2Hz'], '1H', 8.32, 8.32), ('d', ['1.5Hz'], '1H', 7.56, 7.56), ('s', [], '1H', 7.4, 7.4), ('dd', ['8.6Hz', '4.8Hz'], '2H', 4.28, 4.28), ('s', [], '3H', 4.01, 4.01), ('dd', ['14.5Hz', '6.8Hz'], '2H', 1.72, 1.72), ('m', [], '6H', 1.52, 1.18), ('m', [],... | 22 | 13 | 22 |
10.1002_anie.201204910 | CCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 13 | 13 | [0.15395024 0.33515626 0.42757815 0.40937501] | [0.14925159 0.42343752 0.85018126 0.56562504] | 13C NMR | 75 MHz | DMSO-d6 | 183.51, 166.55, 154.13, 152.45, 151.89, 138.45, 138.23, 130.19, 124.11, 116.66, 114.41, 110.40, 66.16, 56.67, 31.34, 28.53, 25.52, 22.45, 14.33 | null | [(183.51, None, None), (166.55, None, None), (154.13, None, None), (152.45, None, None), (151.89, None, None), (138.45, None, None), (138.23, None, None), (130.19, None, None), (124.11, None, None), (116.66, None, None), (114.41, None, None), (110.4, None, None), (66.16, None, None), (56.67, None, None), (31.34, None, ... | 19 | 19 | 19 |
10.1002_anie.201204910 | c1ccc(COc2cc(CO)cc(OCc3ccccc3)c2OCc2ccccc2)cc1 | 13 | 13 | [0.15339747 0.69921882 0.28164327 0.75078128] | [0.14925159 0.77578126 0.85018126 0.89921878] | 1H NMR | 300 MHz | CD3CN | 7.55-7.20 (m, 15H), 6.73 (s, 2H), 5.10 (s, 4H), 4.97 (s, 2H), 4.48 (d, J = 5.8 Hz, 2H), 3.19 (t, J = 5.9 Hz, 1H) | null | [('m', [], '15H', 7.55, 7.2), ('s', [], '2H', 6.73, 6.73), ('s', [], '4H', 5.1, 5.1), ('s', [], '2H', 4.97, 4.97), ('d', ['5.8Hz'], '2H', 4.48, 4.48), ('t', ['5.9Hz'], '1H', 3.19, 3.19)] | 26 | 11 | 26 |
10.1002_anie.201204910 | OCc1cc(O)c(O)c(O)c1 | 14 | 14 | [0.15312106 0.18066408 0.270864 0.23144533] | [0.14925159 0.25703126 0.85018126 0.37968753] | 1H NMR | 300 MHz | CD3COCD3 | 7.58 (s, 2H), 6.42 (s, 2H), 4.42 (s, 2H) | null | [('s', [], '2H', 7.58, 7.58), ('s', [], '2H', 6.42, 6.42), ('s', [], '2H', 4.42, 4.42)] | 8 | 5 | 6 |
10.1002_anie.201204910 | OCc1cc(O)c(O)c(O)c1 | 14 | 14 | [0.15312106 0.18066408 0.270864 0.23144533] | [0.14925159 0.25703126 0.85018126 0.37968753] | 13C NMR | 75 MHz | CD3COCD3 | 145.50, 133.52, 131.60, 106.29, 106.24, 105.86, 63.94 | null | [(145.5, None, None), (133.52, None, None), (131.6, None, None), (106.29, None, None), (106.24, None, None), (105.86, None, None), (63.94, None, None)] | 7 | 5 | 7 |
10.1002_anie.201204910 | COc1cc2cc(CO)cc(O)c(=O)c2c(O)c1O | 14 | 14 | [0.15422663 0.41015629 0.29518645 0.48359379] | [0.15035715 0.51601564 0.85018126 0.62070318] | 1H NMR | 300 MHz | DMSO-d6 | 15.05 (s, 1H), 9.47 (s, 1H), 9.29 (s, 1H), 7.54 (s, 1H), 7.18-6.98 (m, 2H), 5.53 (dd, J = 7.4, 4.0 Hz, 1H), 4.43 (d, J = 5.0 Hz, 2H), 3.96 (s, 3H) | null | [('s', [], '1H', 15.05, 15.05), ('s', [], '1H', 9.47, 9.47), ('s', [], '1H', 9.29, 9.29), ('s', [], '1H', 7.54, 7.54), ('m', [], '2H', 7.18, 6.98), ('dd', ['7.4Hz', '4.0Hz'], '1H', 5.53, 5.53), ('d', ['5.0Hz'], '2H', 4.43, 4.43), ('s', [], '3H', 3.96, 3.96)] | 12 | 9 | 12 |
10.1002_anie.201204910 | COc1cc2cc(CO)cc(O)c(=O)c2c(O)c1O | 14 | 14 | [0.15422663 0.41015629 0.29518645 0.48359379] | [0.15035715 0.51601564 0.85018126 0.62070318] | 13C NMR | 75 MHz | DMSO-d6 | 182.50, 154.53, 152.95, 151.15, 137.75, 135.25, 133.02, 131.39, 117.59, 116.16, 106.91, 66.10, 56.37 | null | [(182.5, None, None), (154.53, None, None), (152.95, None, None), (151.15, None, None), (137.75, None, None), (135.25, None, None), (133.02, None, None), (131.39, None, None), (117.59, None, None), (116.16, None, None), (106.91, None, None), (66.1, None, None), (56.37, None, None)] | 13 | 13 | 13 |
10.1002_anie.201204910 | Cc1ccccc1NC(=O)c1cc(O)c(O)c(O)c1 | 14 | 14 | [0.15367385 0.64375004 0.31176996 0.71250006] | [0.14980437 0.73906253 0.85073401 0.84296879] | 1H NMR | 300 MHz | CD3COCD3 | 8.77 (s, 1H), 8.18 (s, 2H), 7.66-7.56 (m, 1H), 7.28-7.02 (m, 5H), 2.33 (s, 3H) | null | [('s', [], '1H', 8.77, 8.77), ('s', [], '2H', 8.18, 8.18), ('m', [], '1H', 7.66, 7.56), ('m', [], '5H', 7.28, 7.02), ('s', [], '3H', 2.33, 2.33)] | 13 | 9 | 12 |
10.1002_anie.201204910 | Cc1ccccc1NC(=O)c1cc(O)c(O)c(O)c1 | 14 | 14 | [0.15367385 0.64375004 0.31176996 0.71250006] | [0.14980437 0.73906253 0.85073401 0.84296879] | 13C NMR | 75 MHz | CD3COCD3 | 165.28, 145.31, 136.90, 136.36, 132.12, 130.23, 125.99, 125.92, 125.20, 125.17, 125.05, 124.93, 107.07, 17.31 | null | [(165.28, None, None), (145.31, None, None), (136.9, None, None), (136.36, None, None), (132.12, None, None), (130.23, None, None), (125.99, None, None), (125.92, None, None), (125.2, None, None), (125.17, None, None), (125.05, None, None), (124.93, None, None), (107.07, None, None), (17.31, None, None)] | 14 | 12 | 14 |
10.1002_anie.201204910 | COc1cc2cc(C(=O)Nc3ccccc3C)cc(O)c(=O)c2c(O)c1O | 15 | 15 | [0.15395024 0.09580078 0.36511359 0.1864258 ] | [0.14980437 0.21914064 0.85018126 0.32421875] | 13C NMR | 75 MHz | DMSO-d6 | 183.28, 167.13, 154.44, 152.62, 151.62, 137.27, 136.88, 135.43, 134.06, 131.15, 130.85, 130.16, 126.76, 126.51, 116.63, 115.61, 109.23, 56.55, 18.46 | null | [(183.28, None, None), (167.13, None, None), (154.44, None, None), (152.62, None, None), (151.62, None, None), (137.27, None, None), (136.88, None, None), (135.43, None, None), (134.06, None, None), (131.15, None, None), (130.85, None, None), (130.16, None, None), (126.76, None, None), (126.51, None, None), (116.63, No... | 20 | 20 | 19 |
10.1021_ol302496q | BrCCCCCc1ccccc1 | 1 | 1 | [0.41831342 0.14531251 0.59044119 0.18320313] | [0.14508272 0.22109377 0.86999083 0.35546879] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.23 (m, 2H), 7.22-7.11 (m, 3H), 3.55-3.49 (m, 2H), 2.62 (t, J = 7.7 Hz, 2H), 1.85-1.74 (m, 2H), 1.70-1.59 (m, 2H), 1.55-1.41 (m, 2H) | null | [('m', [], '2H', 7.33, 7.23), ('m', [], '3H', 7.22, 7.11), ('m', [], '2H', 3.55, 3.49), ('t', ['7.7Hz'], '2H', 2.62, 2.62), ('m', [], '2H', 1.85, 1.74), ('m', [], '2H', 1.7, 1.59), ('m', [], '2H', 1.55, 1.41)] | 15 | 8 | 15 |
10.1021_ol302496q | BrCc1ccc(-c2ccccc2)cc1 | 1 | 1 | [0.428171 0.38789063 0.58285847 0.45039063] | [0.14533549 0.49609379 0.86948539 0.63125005] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.55 (m, 4H), 7.47-7.42 (m, 4H), 7.35 (t, J = 7.3 Hz, 1H), 4.54 (s, 2H) | null | [('m', [], '4H', 7.58, 7.55), ('m', [], '4H', 7.47, 7.42), ('t', ['7.3Hz'], '1H', 7.35, 7.35), ('s', [], '2H', 4.54, 4.54)] | 11 | 6 | 11 |
10.1021_ol302496q | c1(C(=O)NCCCCBr)ccccc1 | 3 | 3 | [0.40137871 0.39492189 0.56819856 0.44335941] | [0.14482997 0.49296878 0.87049636 0.68046878] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 7.2 Hz, 2H), 7.49 (t, J = 7.4 Hz, 1H), 7.41 (t, J = 7.7 Hz, 2H), 6.45 (br s, 1H), 3.50-3.43 (m, 4H), 1.94 (q, J = 6.8 Hz, 2H), 1.77 (q, J = 7.5 Hz, 2H) | null | [('d', ['7.2Hz'], '2H', 7.79, 7.79), ('t', ['7.4Hz'], '1H', 7.49, 7.49), ('t', ['7.7Hz'], '2H', 7.41, 7.41), ('brs', [], '1H', 6.45, 6.45), ('m', [], '4H', 3.5, 3.43), ('q', ['6.8Hz'], '2H', 1.94, 1.94), ('q', ['7.5Hz'], '2H', 1.77, 1.77)] | 14 | 8 | 14 |
10.1021_ol302496q | N(CCCBr)C(=O)OCc1ccccc1 | 3 | 3 | [0.43828129 0.7128907 0.57578128 0.7285157 ] | [0.14432446 0.76015627 0.86847432 0.84609377] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.28 (m, 5H), 5.08 (s, 2H), 4.96 (br s, 1H), 3.48-3.28 (m, 4H), 2.12-1.99 (m, 2H) | null | [('m', [], '5H', 7.42, 7.28), ('s', [], '2H', 5.08, 5.08), ('brs', [], '1H', 4.96, 4.96), ('m', [], '4H', 3.48, 3.28), ('m', [], '2H', 2.12, 1.99)] | 14 | 8 | 14 |
10.1021_ol302496q | c1(C(=O)CCCCCBr)ccccc1 | 4 | 4 | [0.42210478 0.44140629 0.59094672 0.47890627] | [0.14457721 0.51132815 0.86948539 0.66992195] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.92 (m, 2H), 7.56 (m, 1H), 7.50-7.43 (m, 2H), 3.43 (t, J = 6.8 Hz, 2H), 3.00 (t, J = 7.3 Hz, 2H), 1.98-1.87 (m, 2H), 1.83-1.72 (m, 2H), 1.59-1.48 (m, 2H) | null | [('m', [], '2H', 7.99, 7.92), ('m', [], '1H', 7.56, 7.56), ('m', [], '2H', 7.5, 7.43), ('t', ['6.8Hz'], '2H', 3.43, 3.43), ('t', ['7.3Hz'], '2H', 3.0, 3.0), ('m', [], '2H', 1.98, 1.87), ('m', [], '2H', 1.83, 1.72), ('m', [], '2H', 1.59, 1.48)] | 15 | 8 | 15 |
10.1021_ol302496q | ClCCCCCc1ccccc1 | 5 | 5 | [0.41578587 0.14296876 0.59145226 0.17929688] | [0.14508272 0.20273438 0.86897986 0.33632814] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.23 (m, 2H), 7.20-7.13 (m, 3H), 3.37 (t, J = 6.9 Hz, 2H), 2.65-2.56 (m, 2H), 1.92-1.81 (m, 2H), 1.69-1.58 (m, 2H), 1.52-1.40 (m, 2H) | null | [('m', [], '2H', 7.29, 7.23), ('m', [], '3H', 7.2, 7.13), ('t', ['6.9Hz'], '2H', 3.37, 3.37), ('m', [], '2H', 2.65, 2.56), ('m', [], '2H', 1.92, 1.81), ('m', [], '2H', 1.69, 1.58), ('m', [], '2H', 1.52, 1.4)] | 15 | 8 | 15 |
10.1021_ol302496q | ClCCCCCCOCc1ccccc1 | 5 | 5 | [0.41654415 0.36835938 0.65009193 0.41289066] | [0.14508272 0.4679688 0.86897986 0.60234378] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.31 (m, 4H), 7.27 (m, 1H), 4.49 (s, 2H), 3.51 (t, J = 6.7 Hz, 2H), 3.46 (t, J = 6.5 Hz, 2H), 1.82-1.71 (m, 2H), 1.67-1.58 (m, 2H), 1.49-1.34 (m, 4H) | null | [('m', [], '4H', 7.36, 7.31), ('m', [], '1H', 7.27, 7.27), ('s', [], '2H', 4.49, 4.49), ('t', ['6.7Hz'], '2H', 3.51, 3.51), ('t', ['6.5Hz'], '2H', 3.46, 3.46), ('m', [], '2H', 1.82, 1.71), ('m', [], '2H', 1.67, 1.58), ('m', [], '4H', 1.49, 1.34)] | 19 | 10 | 19 |
10.1021_ol302496q | c1(C(=O)NCCCCCl)ccccc1 | 5 | 5 | [0.42311585 0.61250005 0.58892468 0.66093753] | [0.14457721 0.67187508 0.86948539 0.85546883] | 1H NMR | 500 MHz | CDCl3 | 7.79-7.72 (m, 2H), 7.48-7.37 (m, 3H), 6.69 (br s, 1H), 3.54 (t, J = 6.3 Hz, 2H), 3.44 (q, J = 6.8 Hz, 2H), 1.88-1.66 (m, 4H) | null | [('m', [], '2H', 7.79, 7.72), ('m', [], '3H', 7.48, 7.37), ('brs', [], '1H', 6.69, 6.69), ('t', ['6.3Hz'], '2H', 3.54, 3.54), ('q', ['6.8Hz'], '2H', 3.44, 3.44), ('m', [], '4H', 1.88, 1.66)] | 14 | 8 | 14 |
10.1021_ol302496q | ClC/C=C/c1ccccc1 | 6 | 6 | [0.43828129 0.35429691 0.57274817 0.39570313] | [0.1440717 0.40703128 0.86897986 0.54140627] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.26 (m, 5H), 6.66 (d, J = 15.6 Hz, 1H), 6.33 (dt, J = 15.6, 7.2 Hz, 1H), 4.25 (dd, J = 7.2, 1.2 Hz, 2H) | null | [('m', [], '5H', 7.43, 7.26), ('d', ['15.6Hz'], '1H', 6.66, 6.66), ('dt', ['15.6Hz', '7.2Hz'], '1H', 6.33, 6.33), ('dd', ['7.2Hz', '1.2Hz'], '2H', 4.25, 4.25)] | 9 | 6 | 9 |
10.1021_ol302496q | ICCCCCc1ccccc1 | 6 | 6 | [0.41199451 0.62031255 0.58690259 0.65781256] | [0.14533549 0.6710938 0.86948539 0.80546878] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.25 (m, 2H), 7.23-7.15 (m, 3H), 3.24-3.14 (m, 2H), 2.68-2.58 (m, 2H), 1.93-1.80 (m, 2H), 1.72-1.59 (m, 2H), 1.51-1.39 (m, 2H) | null | [('m', [], '2H', 7.32, 7.25), ('m', [], '3H', 7.23, 7.15), ('m', [], '2H', 3.24, 3.14), ('m', [], '2H', 2.68, 2.58), ('m', [], '2H', 1.93, 1.8), ('m', [], '2H', 1.72, 1.59), ('m', [], '2H', 1.51, 1.39)] | 15 | 8 | 15 |
10.1021_ol302496q | ICCCCCCOCc1ccccc1 | 7 | 7 | [0.38545499 0.09326173 0.61571697 0.13544923] | [0.14558825 0.16445314 0.86948539 0.32304689] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.31 (m, 4H), 7.31-7.26 (m, 1H), 4.50 (s, 2H), 3.47 (t, J = 6.5 Hz, 2H), 3.18 (t, J = 7.0 Hz, 2H), 1.87-1.78 (m, 2H), 1.67-1.56 (m, 2H), 1.46-1.35 (m, 4H) | null | [('m', [], '4H', 7.37, 7.31), ('m', [], '1H', 7.31, 7.26), ('s', [], '2H', 4.5, 4.5), ('t', ['6.5Hz'], '2H', 3.47, 3.47), ('t', ['7.0Hz'], '2H', 3.18, 3.18), ('m', [], '2H', 1.87, 1.78), ('m', [], '2H', 1.67, 1.56), ('m', [], '4H', 1.46, 1.35)] | 19 | 10 | 19 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3ccccc32)ccccc1 | 6 | 6 | [0.15078323 0.53359376 0.25765704 0.60078129] | [0.14636467 0.60625003 0.84725811 0.65859376] | 1H NMR | 300 MHz | CDCl3 | 7.44-7.23 (m, 12H), 7.07-7.02 (m, 1H), 6.80-6.78 (m, 1H), 5.05 (d, J = 15.6 Hz, 1H), 4.83 (d, J = 15.6 Hz, 1H), 3.40 (s, 1H) | null | [('m', [], '12H', 7.44, 7.23), ('m', [], '1H', 7.07, 7.02), ('m', [], '1H', 6.8, 6.78), ('d', ['15.6Hz'], '1H', 5.05, 5.05), ('d', ['15.6Hz'], '1H', 4.83, 4.83), ('s', [], '1H', 3.4, 3.4)] | 17 | 12 | 17 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3ccccc32)ccccc1 | 6 | 6 | [0.15078323 0.53359376 0.25765704 0.60078129] | [0.14636467 0.60625003 0.84725811 0.65859376] | 13C NMR | 75 MHz | CDCl3 | 177.6, 142.7, 140.2, 135.4, 131.6, 129.8, 128.9, 128.7, 128.3, 127.8, 127.3, 125.3, 125.0, 123.5, 109.8, 77.9, 44.1 | null | [(177.6, None, None), (142.7, None, None), (140.2, None, None), (135.4, None, None), (131.6, None, None), (129.8, None, None), (128.9, None, None), (128.7, None, None), (128.3, None, None), (127.8, None, None), (127.3, None, None), (125.3, None, None), (125.0, None, None), (123.5, None, None), (109.8, None, None), (77.... | 21 | 17 | 17 |
10.1021_acs.organomet.6b00477 | c1(C2(O)C(=O)N(C)c3ccccc32)ccccc1 | 6 | 6 | [0.15078323 0.81171879 0.26124712 0.87890632] | [0.14843587 0.88515626 0.39269917 0.89921878] | 1H NMR | 300 MHz | CDCl3 | 7.39-7.26 (m, 7H), 7.11-7.06 (m, 1H), 6.91-6.89 (m, 1H), 3.81 (s, 1H), 3.22 (s 3H) | null | [('m', [], '7H', 7.39, 7.26), ('m', [], '1H', 7.11, 7.06), ('m', [], '1H', 6.91, 6.89), ('s', [], '1H', 3.81, 3.81), ('s', [], '3H', 3.22, 3.22)] | 13 | 9 | 13 |
10.1021_acs.organomet.6b00477 | c1(C2(O)C(=O)N(C)c3ccccc32)ccccc1 | 6 | 6 | [0.15078323 0.81171879 0.26124712 0.87890632] | [0.14843587 0.88515626 0.39269917 0.89921878] | 13C NMR | 75 MHz | CDCl3 | 177.5, 143.4, 140.0, 131.6, 129.7, 128.5, 128.2, 125.3, 124.8, 123.5, 108.6, 77.9, 26.5 | null | [(177.5, None, None), (143.4, None, None), (140.0, None, None), (131.6, None, None), (129.7, None, None), (128.5, None, None), (128.2, None, None), (125.3, None, None), (124.8, None, None), (123.5, None, None), (108.6, None, None), (77.9, None, None), (26.5, None, None)] | 15 | 13 | 13 |
10.1021_acs.organomet.6b00477 | c1(C2(O)C(=O)N(CC)c3ccccc32)ccccc1 | 7 | 7 | [0.15078323 0.2730469 0.26179944 0.34257815] | [0.1474693 0.34765629 0.84836274 0.39843754] | 1H NMR | 300 MHz | CDCl3 | 7.39-7.27 (m, 7H), 7.09-7.04 (m, 1H), 6.94-6.91 (m, 1H), 3.90-3.70 (m, 2H), 3.46 (s, 1H), 1.30 (t, J = 7.2 Hz, 3H) | null | [('m', [], '7H', 7.39, 7.27), ('m', [], '1H', 7.09, 7.04), ('m', [], '1H', 6.94, 6.91), ('m', [], '2H', 3.9, 3.7), ('s', [], '1H', 3.46, 3.46), ('t', ['7.2Hz'], '3H', 1.3, 1.3)] | 15 | 10 | 15 |
10.1021_acs.organomet.6b00477 | c1(C2(O)C(=O)N(CC)c3ccccc32)ccccc1 | 7 | 7 | [0.15078323 0.2730469 0.26179944 0.34257815] | [0.1474693 0.34765629 0.84836274 0.39843754] | 13C NMR | 75 MHz | CDCl3 | 177.1, 142.4, 140.2, 131.9, 129.7, 128.5, 128.1, 125.1, 125.0, 123.3, 108.7, 77.8, 34.9, 12.5 | null | [(177.1, None, None), (142.4, None, None), (140.2, None, None), (131.9, None, None), (129.7, None, None), (128.5, None, None), (128.1, None, None), (125.1, None, None), (125.0, None, None), (123.3, None, None), (108.7, None, None), (77.8, None, None), (34.9, None, None), (12.5, None, None)] | 16 | 14 | 14 |
10.1021_acs.organomet.6b00477 | c1(C2(O)C(=O)N(CC=C)c3ccccc32)ccccc1 | 7 | 7 | [0.15105939 0.55234377 0.26179944 0.63828131] | [0.1474693 0.64375004 0.84725811 0.69531257] | 1H NMR | 300 MHz | CDCl3 | 7.40-7.28 (m, 7H), 7.10-7.04 (m, 1H), 6.91-6.88 (m, 1H), 5.91-5.79 (m, 1H), 5.30-5.22 (m, 2H), 4.48-4.20 (m, 2H), 3.91 (s, 1H) | null | [('m', [], '7H', 7.4, 7.28), ('m', [], '1H', 7.1, 7.04), ('m', [], '1H', 6.91, 6.88), ('m', [], '1H', 5.91, 5.79), ('m', [], '2H', 5.3, 5.22), ('m', [], '2H', 4.48, 4.2), ('s', [], '1H', 3.91, 3.91)] | 15 | 11 | 15 |
10.1021_acs.organomet.6b00477 | c1(C2(O)C(=O)N(CCCC)c3ccccc32)ccccc1 | 8 | 8 | [0.15133554 0.08681641 0.27836902 0.17685547] | [0.14857395 0.17871096 0.3910422 0.19433596] | 1H NMR | 300 MHz | CDCl3 | 7.38-7.25 (m, 7H), 7.08-7.03 (m, 1H), 6.93-6.90 (m, 1H), 3.84-3.61 (m, 3H), 1.94-1.65 (m, 2H), 1.44-1.34 (m, 2H), 0.96 (t, J = 7.3 Hz, 3H) | null | [('m', [], '7H', 7.38, 7.25), ('m', [], '1H', 7.08, 7.03), ('m', [], '1H', 6.93, 6.9), ('m', [], '3H', 3.84, 3.61), ('m', [], '2H', 1.94, 1.65), ('m', [], '2H', 1.44, 1.34), ('t', ['7.3Hz'], '3H', 0.96, 0.96)] | 19 | 12 | 19 |
10.1021_acs.organomet.6b00477 | c1(C2(O)C(=O)N(CCCC)c3ccccc32)ccccc1 | 8 | 8 | [0.15133554 0.08681641 0.27836902 0.17685547] | [0.14857395 0.17871096 0.3910422 0.19433596] | 13C NMR | 75 MHz | CDCl3 | 177.5, 142.8, 140.3, 131.9, 129.6, 128.5, 128.1, 125.2, 125.0, 123.3, 108.9, 77.9, 40.0, 29.3, 20.1, 13.7 | null | [(177.5, None, None), (142.8, None, None), (140.3, None, None), (131.9, None, None), (129.6, None, None), (128.5, None, None), (128.1, None, None), (125.2, None, None), (125.0, None, None), (123.3, None, None), (108.9, None, None), (77.9, None, None), (40.0, None, None), (29.3, None, None), (20.1, None, None), (13.7, N... | 18 | 16 | 16 |
10.1021_acs.organomet.6b00477 | O=C1N(c2ccccc2)c2ccccc2C1(O)c1ccccc1 | 8 | 8 | [0.15105939 0.3916016 0.26677032 0.46484379] | [0.1488501 0.47734378 0.39297534 0.49140629] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.44 (m, 7H), 7.41-7.28 (m, 5H), 7.16-7.12 (m, 1H), 6.94-6.92 (m, 1H), 3.56 (s, 1H) | null | [('m', [], '7H', 7.59, 7.44), ('m', [], '5H', 7.41, 7.28), ('m', [], '1H', 7.16, 7.12), ('m', [], '1H', 6.94, 6.92), ('s', [], '1H', 3.56, 3.56)] | 15 | 11 | 15 |
10.1021_acs.organomet.6b00477 | O=C1N(c2ccccc2)c2ccccc2C1(O)c1ccccc1 | 8 | 8 | [0.15105939 0.3916016 0.26677032 0.46484379] | [0.1488501 0.47734378 0.39297534 0.49140629] | 13C NMR | 100 MHz | CDCl3 | 176.9, 143.5, 140.4, 134.0, 131.3, 129.8, 129.7, 128.7, 128.4, 128.3, 126.4, 125.3, 124.0, 110.0, 78.1 | null | [(176.9, None, None), (143.5, None, None), (140.4, None, None), (134.0, None, None), (131.3, None, None), (129.8, None, None), (129.7, None, None), (128.7, None, None), (128.4, None, None), (128.3, None, None), (126.4, None, None), (125.3, None, None), (124.0, None, None), (110.0, None, None), (78.1, None, None)] | 20 | 16 | 15 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3cc(Cl)ccc32)ccccc1 | 8 | 8 | [0.15133554 0.68671879 0.30377574 0.76328131] | [0.14981667 0.77265629 0.39269917 0.78828129] | 1H NMR | 300 MHz | CDCl3 | 7.39-7.16 (m, 12 H), 6.70-6.67 (m, 1H), 5.01 (d, J = 15.7 Hz, 1H), 4.79 (d, J = 15.7 Hz, 1H), 4.11 (s, 1H) | null | [('m', [], '12H', 7.39, 7.16), ('m', [], '1H', 6.7, 6.67), ('d', ['15.7Hz'], '1H', 5.01, 5.01), ('d', ['15.7Hz'], '1H', 4.79, 4.79), ('s', [], '1H', 4.11, 4.11)] | 16 | 11 | 16 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3cc(Cl)ccc32)ccccc1 | 8 | 8 | [0.15133554 0.68671879 0.30377574 0.76328131] | [0.14981667 0.77265629 0.39269917 0.78828129] | 13C NMR | 75 MHz | CDCl3 | 177.4, 140.9, 139.5, 134.9, 133.3, 129.6, 129.0, 128.9, 128.8, 128.5, 127.9, 127.2, 125.5, 125.1, 110.8, 78.0, 44.1 | null | [(177.4, None, None), (140.9, None, None), (139.5, None, None), (134.9, None, None), (133.3, None, None), (129.6, None, None), (129.0, None, None), (128.9, None, None), (128.8, None, None), (128.5, None, None), (127.9, None, None), (127.2, None, None), (125.5, None, None), (125.1, None, None), (110.8, None, None), (78.... | 21 | 17 | 17 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3cc(C)ccc32)ccccc1 | 9 | 9 | [0.15050707 0.16982423 0.28803461 0.24335938] | [0.14581235 0.25468751 0.84725811 0.30625002] | 1H NMR | 300 MHz | CDCl3 | 7.43-7.28 (m, 10H), 7.10-7.00 (m, 2H), 6.68-6.66 (m, 1H), 5.03 (d, J = 15.6 Hz, 1H), 4.82 (d, J = 15.6 Hz, 1H), 3.56 (s, 1H), 2.25 (s, 3H) | null | [('m', [], '10H', 7.43, 7.28), ('m', [], '2H', 7.1, 7.0), ('m', [], '1H', 6.68, 6.66), ('d', ['15.6Hz'], '1H', 5.03, 5.03), ('d', ['15.6Hz'], '1H', 4.82, 4.82), ('s', [], '1H', 3.56, 3.56), ('s', [], '3H', 2.25, 2.25)] | 19 | 12 | 19 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3cc(C)ccc32)ccccc1 | 9 | 9 | [0.15050707 0.16982423 0.28803461 0.24335938] | [0.14581235 0.25468751 0.84725811 0.30625002] | 13C NMR | 75 MHz | CDCl3 | 177.7, 140.3, 140.1, 135.5, 133.2, 131.7, 129.9, 128.8, 128.6, 128.2, 127.7, 127.3, 125.6, 125.3, 109.5, 78.1, 44.0, 20.9 | null | [(177.7, None, None), (140.3, None, None), (140.1, None, None), (135.5, None, None), (133.2, None, None), (131.7, None, None), (129.9, None, None), (128.8, None, None), (128.6, None, None), (128.2, None, None), (127.7, None, None), (127.3, None, None), (125.6, None, None), (125.3, None, None), (109.5, None, None), (78.... | 22 | 18 | 18 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3cc(F)ccc32)ccccc1 | 9 | 9 | [0.15188787 0.46562503 0.28831078 0.53906254] | [0.14857395 0.55156253 0.39269917 0.56484376] | 1H NMR | 300 MHz | CDCl3 | 7.39-7.28 (m, 10H), 7.03-6.99 (m, 1H), 6.93-6.87 (m, 1H),6.70-6.66 (m, 1H), 5.02 (d, J = 15.7 Hz, 1H), 4.78 (d, J = 15.7 Hz, 1H), 4.33 (s, 1H) | null | [('m', [], '10H', 7.39, 7.28), ('m', [], '1H', 7.03, 6.99), ('m', [], '1H', 6.93, 6.87), ('m', [], '1H', 6.7, 6.66), ('d', ['15.7Hz'], '1H', 5.02, 5.02), ('d', ['15.7Hz'], '1H', 4.78, 4.78), ('s', [], '1H', 4.33, 4.33)] | 16 | 11 | 16 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3ccc(Br)cc32)ccccc1 | 9 | 9 | [0.1529925 0.76015626 0.30349957 0.83750006] | [0.14802163 0.84687504 0.84725811 0.90000006] | 1H NMR | 300 MHz | CDCl3 | 7.37-7.29 (m, 10H), 7.20-7.12 (m, 2H), 6.94 (s, 1H), 5.02 (d, J = 15.7 Hz, 1H), 4.79 (d, J = 15.7 Hz, 1H), 3.41 (s, 1H) | null | [('m', [], '10H', 7.37, 7.29), ('m', [], '2H', 7.2, 7.12), ('s', [], '1H', 6.94, 6.94), ('d', ['15.7Hz'], '1H', 5.02, 5.02), ('d', ['15.7Hz'], '1H', 4.79, 4.79), ('s', [], '1H', 3.41, 3.41)] | 16 | 11 | 16 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3ccc(Br)cc32)ccccc1 | 9 | 9 | [0.1529925 0.76015626 0.30349957 0.83750006] | [0.14802163 0.84687504 0.84725811 0.90000006] | 13C NMR | 75 MHz | DMSO-d6 | 176.8, 144.1, 140.7, 136.0, 132.4, 128.8, 128.4, 127.9, 127.6, 127.3, 126.5, 125.6, 125.4, 122.1, 112.5, 76.8, 42.7 | null | [(176.8, None, None), (144.1, None, None), (140.7, None, None), (136.0, None, None), (132.4, None, None), (128.8, None, None), (128.4, None, None), (127.9, None, None), (127.6, None, None), (127.3, None, None), (126.5, None, None), (125.6, None, None), (125.4, None, None), (122.1, None, None), (112.5, None, None), (76.... | 21 | 17 | 17 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3cccc(F)c32)ccccc1 | 10 | 10 | [0.15105939 0.24414064 0.2874823 0.33476565] | [0.14940243 0.34843753 0.39297534 0.36132816] | 1H NMR | 300 MHz | CDCl3 | 7.37-7.29 (m, 10H), 7.05-6.97 (m, 3H), 5.13-5.00 (m, 2H), 4.08 (s, 1H) | null | [('m', [], '10H', 7.37, 7.29), ('m', [], '3H', 7.05, 6.97), ('m', [], '2H', 5.13, 5.0), ('s', [], '1H', 4.08, 4.08)] | 16 | 11 | 16 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3)c3cccc(F)c32)ccccc1 | 10 | 10 | [0.15105939 0.24414064 0.2874823 0.33476565] | [0.14940243 0.34843753 0.39297534 0.36132816] | 13C NMR | 75 MHz | CDCl3 | 177.5, 149.1, 145.9, 139.8, 136.5, 134.5, 129.1, 128.6, 128.4, 127.7, 127.5, 125.1, 124.4, 120.9, 117.8, 78.0, 45.6 | null | [(177.5, None, None), (149.1, None, None), (145.9, None, None), (139.8, None, None), (136.5, None, None), (134.5, None, None), (129.1, None, None), (128.6, None, None), (128.4, None, None), (127.7, None, None), (127.5, None, None), (125.1, None, None), (124.4, None, None), (120.9, None, None), (117.8, None, None), (78.... | 21 | 17 | 17 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3O)c3ccccc32)ccccc1 | 10 | 10 | [0.15105939 0.53515629 0.28803461 0.63671875] | [0.14802163 0.64375004 0.84781045 0.69531257] | 1H NMR | 300 MHz | CDCl3 | 9.09 (s, 1H), 7.44-7.41 (m, 1H), 7.29-7.06 (m, 8H), 6.95-6.73 (m, 4H), 5.18 (s, 1H), 4.92 (d, J = 15.8 Hz, 1H), 4.74 (d, J = 15.8 Hz,1H) | null | [('s', [], '1H', 9.09, 9.09), ('m', [], '1H', 7.44, 7.41), ('m', [], '8H', 7.29, 7.06), ('m', [], '4H', 6.95, 6.73), ('s', [], '1H', 5.18, 5.18), ('d', ['15.8Hz'], '1H', 4.92, 4.92), ('d', ['15.8Hz'], '1H', 4.74, 4.74)] | 17 | 14 | 17 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3O)c3ccccc32)ccccc1 | 10 | 10 | [0.15105939 0.53515629 0.28803461 0.63671875] | [0.14802163 0.64375004 0.84781045 0.69531257] | 13C NMR | 75 MHz | CDCl3 | 178.5, 156.0, 142.3, 134.9, 130.3, 130.0, 129.8, 128.8, 127.7, 127.1, 127.0, 125.6, 124.6, 123.8, 120.2, 118.6, 109.9, 79.4, 43.9 | null | [(178.5, None, None), (156.0, None, None), (142.3, None, None), (134.9, None, None), (130.3, None, None), (130.0, None, None), (129.8, None, None), (128.8, None, None), (127.7, None, None), (127.1, None, None), (127.0, None, None), (125.6, None, None), (124.6, None, None), (123.8, None, None), (120.2, None, None), (118... | 21 | 19 | 19 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3OC)c3ccccc32)ccccc1 | 11 | 11 | [0.1502309 0.0875 0.2573809 0.17597657] | [0.1481597 0.17900392 0.39325148 0.1944336 ] | 1H NMR | 300 MHz | CDCl3 | 7.78-7.75 (m, 1H), 7.44-7.18 (m, 7H), 7.11-6.79 (m, 5H), 5.04 (d, J = 15.6 Hz, 1H), 4.85 (d, J = 15.6 Hz, 1H), 3.81 (s, 1H), 3.41 (s, 3H) | null | [('m', [], '1H', 7.78, 7.75), ('m', [], '7H', 7.44, 7.18), ('m', [], '5H', 7.11, 6.79), ('d', ['15.6Hz'], '1H', 5.04, 5.04), ('d', ['15.6Hz'], '1H', 4.85, 4.85), ('s', [], '1H', 3.81, 3.81), ('s', [], '3H', 3.41, 3.41)] | 19 | 14 | 19 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccccc3OC)c3ccccc32)ccccc1 | 11 | 11 | [0.1502309 0.0875 0.2573809 0.17597657] | [0.1481597 0.17900392 0.39325148 0.1944336 ] | 13C NMR | 75 MHz | CDCl3 | 177.5, 156.1, 143.5, 135.9, 130.8, 129.5, 129.4, 128.7, 128.5, 127.7, 127.6, 126.9, 124.3, 122.8, 120.9, 111.6, 109.0, 76.4, 55.6, 44.0 | null | [(177.5, None, None), (156.1, None, None), (143.5, None, None), (135.9, None, None), (130.8, None, None), (129.5, None, None), (129.4, None, None), (128.7, None, None), (128.5, None, None), (127.7, None, None), (127.6, None, None), (126.9, None, None), (124.3, None, None), (122.8, None, None), (120.9, None, None), (111... | 22 | 20 | 20 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccc(OC)cc3)c3ccccc32)ccccc1 | 11 | 11 | [0.15105939 0.38671879 0.31261285 0.48906253] | [0.14802163 0.49531254 0.84781045 0.54765628] | 1H NMR | 300 MHz | CDCl3 | 7.36-7.19 (m, 9H), 7.07-7.02 (m, 1H), 6.87-6.75 (m, 3H), 5.02 (d, J = 15.7 Hz, 1H), 4.79 (d, J = 15.7 Hz, 1H), 3.82-3.78 (m, 4H) | null | [('m', [], '9H', 7.36, 7.19), ('m', [], '1H', 7.07, 7.02), ('m', [], '3H', 6.87, 6.75), ('d', ['15.7Hz'], '1H', 5.02, 5.02), ('d', ['15.7Hz'], '1H', 4.79, 4.79), ('m', [], '4H', 3.82, 3.78)] | 19 | 12 | 19 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccc(OC)cc3)c3ccccc32)ccccc1 | 11 | 11 | [0.15105939 0.38671879 0.31261285 0.48906253] | [0.14802163 0.49531254 0.84781045 0.54765628] | 13C NMR | 75 MHz | CDCl3 | 177.8, 159.5, 142.5, 135.4, 132.2, 131.7, 129.6, 128.8, 127.7, 127.2, 126.8, 124.9, 123.5, 114.0, 109.7, 77.6, 55.2, 43.9 | null | [(177.8, None, None), (159.5, None, None), (142.5, None, None), (135.4, None, None), (132.2, None, None), (131.7, None, None), (129.6, None, None), (128.8, None, None), (127.7, None, None), (127.2, None, None), (126.8, None, None), (124.9, None, None), (123.5, None, None), (114.0, None, None), (109.7, None, None), (77.... | 22 | 18 | 18 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccc(Cl)cc3)c3ccccc32)ccccc1 | 11 | 11 | [0.15078323 0.70390628 0.28775847 0.80078132] | [0.14940243 0.81093751 0.39297534 0.82500003] | 1H NMR | 300 MHz | CDCl3 | 7.34-7.21 (m, 11H), 7.08-7.03 (m, 1H), 6.81-6.78 (m, 1H), 5.02 (d, J = 15.6 Hz, 1H), 4.80 (d, J = 15.6 Hz, 1H), 3.76 (s, 1H) | null | [('m', [], '11H', 7.34, 7.21), ('m', [], '1H', 7.08, 7.03), ('m', [], '1H', 6.81, 6.78), ('d', ['15.6Hz'], '1H', 5.02, 5.02), ('d', ['15.6Hz'], '1H', 4.8, 4.8), ('s', [], '1H', 3.76, 3.76)] | 16 | 11 | 16 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccc(Cl)cc3)c3ccccc32)ccccc1 | 11 | 11 | [0.15078323 0.70390628 0.28775847 0.80078132] | [0.14940243 0.81093751 0.39297534 0.82500003] | 13C NMR | 75 MHz | CDCl3 | 177.3, 142.5, 138.7, 135.2, 134.3, 131.3, 130.0, 128.9, 128.8, 127.9, 127.3, 126.9, 124.9, 123.7, 109.9, 77.6, 44.1 | null | [(177.3, None, None), (142.5, None, None), (138.7, None, None), (135.2, None, None), (134.3, None, None), (131.3, None, None), (130.0, None, None), (128.9, None, None), (128.8, None, None), (127.9, None, None), (127.3, None, None), (126.9, None, None), (124.9, None, None), (123.7, None, None), (109.9, None, None), (77.... | 21 | 17 | 17 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccc(C#N)cc3)c3ccccc32)ccccc1 | 12 | 12 | [0.15050707 0.20703127 0.28831078 0.29843752] | [0.14940243 0.31113283 0.39297534 0.32480471] | 1H NMR | 300 MHz | CDCl3 | 7.61-7.46 (m, 4H), 7.36-7.19 (m, 7H), 7.08-7.03 (m, 1H), 6.85-6.82 (m, 1H), 5.00 (d, J = 15.6 Hz, 1H), 4.81 (d, J = 15.6 Hz, 1H), 4.09 (s, 1H) | null | [('m', [], '4H', 7.61, 7.46), ('m', [], '7H', 7.36, 7.19), ('m', [], '1H', 7.08, 7.03), ('m', [], '1H', 6.85, 6.82), ('d', ['15.6Hz'], '1H', 5.0, 5.0), ('d', ['15.6Hz'], '1H', 4.81, 4.81), ('s', [], '1H', 4.09, 4.09)] | 16 | 11 | 16 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccc(C#N)cc3)c3ccccc32)ccccc1 | 12 | 12 | [0.15050707 0.20703127 0.28831078 0.29843752] | [0.14940243 0.31113283 0.39297534 0.32480471] | 13C NMR | 75 MHz | CDCl3 | 176.7, 145.3, 142.5, 135.0, 132.4, 130.8, 130.3, 129.0, 128.0, 127.3, 126.2, 124.9, 124.0, 118.5, 112.1, 110.1, 77.8, 44.2 | null | [(176.7, None, None), (145.3, None, None), (142.5, None, None), (135.0, None, None), (132.4, None, None), (130.8, None, None), (130.3, None, None), (129.0, None, None), (128.0, None, None), (127.3, None, None), (126.2, None, None), (124.9, None, None), (124.0, None, None), (118.5, None, None), (112.1, None, None), (110... | 22 | 18 | 18 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccc(C(F)(F)F)cc3)c3ccccc32)ccccc1 | 12 | 12 | [0.14940243 0.51796876 0.27505511 0.59765629] | [0.1495405 0.60781255 0.39269917 0.62031254] | 1H NMR | 300 MHz | CDCl3 | 7.58-7.48 (m, 4H), 7.33-7.21 (m, 7H), 7.08-7.03 (m, 1H), 6.84-6.81 (m, 1H), 5.02 (d, J = 15.6 Hz, 1H), 4.79 (d, J = 15.6 Hz, 1H), 4.40 (s, 1H) | null | [('m', [], '4H', 7.58, 7.48), ('m', [], '7H', 7.33, 7.21), ('m', [], '1H', 7.08, 7.03), ('m', [], '1H', 6.84, 6.81), ('d', ['15.6Hz'], '1H', 5.02, 5.02), ('d', ['15.6Hz'], '1H', 4.79, 4.79), ('s', [], '1H', 4.4, 4.4)] | 16 | 11 | 16 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3ccc(C(F)(F)F)cc3)c3ccccc32)ccccc1 | 12 | 12 | [0.14940243 0.51796876 0.27505511 0.59765629] | [0.1495405 0.60781255 0.39269917 0.62031254] | 13C NMR | 75 MHz | CDCl3 | 177.2, 144.2, 142.5, 135.2, 131.3, 130.6, 130.1, 128.9, 127.9, 127.3, 125.8, 125.5, 124.9, 123.8, 122.2, 109.9, 77.8, 44.1 | null | [(177.2, None, None), (144.2, None, None), (142.5, None, None), (135.2, None, None), (131.3, None, None), (130.6, None, None), (130.1, None, None), (128.9, None, None), (127.9, None, None), (127.3, None, None), (125.8, None, None), (125.5, None, None), (124.9, None, None), (123.8, None, None), (122.2, None, None), (109... | 22 | 18 | 18 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(c3cccc4ccccc34)c3ccccc32)ccccc1 | 13 | 13 | [0.1502309 0.08984376 0.26925577 0.19355469] | [0.14691699 0.19873049 0.84670582 0.25117188] | 1H NMR | 300 MHz | CDCl3 | 8.04-7.83 (m, 3H), 7.59-7.13 (m, 11H), 6.96-6.90 (m, 2H), 5.20 (d, J = 15.4 Hz, 1H), 4.86 (d, J = 15.4 Hz, 1H), 3.82 (s, 1H) | null | [('m', [], '3H', 8.04, 7.83), ('m', [], '11H', 7.59, 7.13), ('m', [], '2H', 6.96, 6.9), ('d', ['15.4Hz'], '1H', 5.2, 5.2), ('d', ['15.4Hz'], '1H', 4.86, 4.86), ('s', [], '1H', 3.82, 3.82)] | 19 | 16 | 19 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(/C=C/c3ccccc3)c3ccccc32)ccccc1 | 13 | 13 | [0.14967859 0.40546876 0.28969158 0.48828129] | [0.14802163 0.4949219 0.84946742 0.54765628] | 1H NMR | 300 MHz | CDCl3 | 7.46-7.04 (m, 13H), 6.78-6.72 (m, 2H), 6.44 (d, J = 15.9 Hz, 1H), 5.00 (d, J = 15.7 Hz, 1H), 4.84 (d, J = 15.7 Hz, 1H), 3.70 (s, 1H) | null | [('m', [], '13H', 7.46, 7.04), ('m', [], '2H', 6.78, 6.72), ('d', ['15.9Hz'], '1H', 6.44, 6.44), ('d', ['15.7Hz'], '1H', 5.0, 5.0), ('d', ['15.7Hz'], '1H', 4.84, 4.84), ('s', [], '1H', 3.7, 3.7)] | 19 | 14 | 19 |
10.1021_acs.organomet.6b00477 | c1(CN2C(=O)C(O)(/C=C/c3ccccc3)c3ccccc32)ccccc1 | 13 | 13 | [0.14967859 0.40546876 0.28969158 0.48828129] | [0.14802163 0.4949219 0.84946742 0.54765628] | 13C NMR | 75 MHz | CDCl3 | 177.1, 142.3, 135.8, 135.2, 131.8, 129.8, 129.5, 128.8, 128.5, 128.2, 127.7, 127.3, 127.1, 126.9, 124.8, 123.4, 109.8, 77.4, 43.8 | null | [(177.1, None, None), (142.3, None, None), (135.8, None, None), (135.2, None, None), (131.8, None, None), (129.8, None, None), (129.5, None, None), (128.8, None, None), (128.5, None, None), (128.2, None, None), (127.7, None, None), (127.3, None, None), (127.1, None, None), (126.9, None, None), (124.8, None, None), (123... | 23 | 19 | 19 |
10.1039_b925687c | Cc1cc(C2(O)CCC2)cc(C)c1O | 2 | 2 | [0.14317096 0.72421881 0.2332747 0.82109378] | [0.14095983 0.80781254 0.86234244 0.88593754] | 1H NMR | 400 MHz | CD3OD | 1.54-1.65 (1H, m), 1.87-1.97 (1H, m), 2.21 (6H, s), 2.24-2.31 (2H, m), 2.44-2.51 (2H, m), 7.03 (2H, s) | null | [('m', [], '1H', 1.65, 1.54), ('m', [], '1H', 1.97, 1.87), ('s', [], '6H', 2.21, 2.21), ('m', [], '2H', 2.31, 2.24), ('m', [], '2H', 2.51, 2.44), ('s', [], '2H', 7.03, 7.03)] | 16 | 6 | 14 |
10.1039_b925687c | Cc1cc(C2(O)CCC2)cc(C)c1O | 2 | 2 | [0.14317096 0.72421881 0.2332747 0.82109378] | [0.14095983 0.80781254 0.86234244 0.88593754] | 13C NMR | 100 MHz | CD3OD | 13.8, 16.8, 37.7, 77.2, 125.1, 126.4, 138.7, 153.2 1 | null | [(13.8, None, None), (153.2, None, None), (16.8, None, None), (37.7, None, None), (77.2, None, None), (125.1, None, None), (126.4, None, None), (138.7, None, None), (1.0, None, None)] | 12 | 8 | 9 |
10.1039_b925687c | O=C1C=CC2(C=C1)CCCC(=O)O2 | 5 | 5 | [0.14496751 0.14765626 0.21627659 0.25351565] | [0.23355108 0.14375001 0.86013137 0.26250001] | 1H NMR | 400 MHz | CDCl3 | 1.98-2.01 (2H, m), 2.05-2.12 (2H, m), 2.68 (2H, t, J = 6.9 Hz), 6.24 (2H, dd, J = 10.4, 3.2 Hz), 6.93 (2H, dd, J = 10.4, 3.2 Hz) | null | [('m', [], '2H', 2.01, 1.98), ('m', [], '2H', 2.12, 2.05), ('t', ['6.9Hz'], '2H', 2.68, 2.68), ('dd', ['10.4Hz', '3.2Hz'], '2H', 6.24, 6.24), ('dd', ['10.4Hz', '3.2Hz'], '2H', 6.93, 6.93)] | 10 | 5 | 10 |
10.1039_b925687c | O=C1C=CC2(C=C1)CCCC(=O)O2 | 5 | 5 | [0.14496751 0.14765626 0.21627659 0.25351565] | [0.23355108 0.14375001 0.86013137 0.26250001] | 13C NMR | 100 MHz | CDCl3 | 17.5, 29.2, 32.2, 77.5, 128.6, 146.3, 168.7, 184.0 | null | [(17.5, None, None), (29.2, None, None), (32.2, None, None), (77.5, None, None), (128.6, None, None), (146.3, None, None), (168.7, None, None), (184.0, None, None)] | 10 | 8 | 8 |
10.1039_b925687c | CC1=CC2(C=CC1=O)CCCC(=O)O2 | 5 | 5 | [0.14317096 0.31835938 0.23714418 0.42382816] | [0.14095983 0.31562501 0.85957857 0.50000004] | 1H NMR | 400 MHz | CDCl3 | 1.91 (3H,s), 1.92-1.98 (2H, m), 2.04-2.11 (2H, m), 2.66 (2H, t, J = 6.7 Hz), 6.23 (1H, d, J = 9.9 Hz), 6.70 (1H, m), 6.90 (1H, dd, J = 9.9, 3.1 Hz) | null | [('s', [], '3H', 1.91, 1.91), ('m', [], '2H', 1.98, 1.92), ('m', [], '2H', 2.11, 2.04), ('t', ['6.7Hz'], '2H', 2.66, 2.66), ('d', ['9.9Hz'], '1H', 6.23, 6.23), ('m', [], '1H', 6.7, 6.7), ('dd', ['9.9Hz', '3.1Hz'], '1H', 6.9, 6.9)] | 12 | 7 | 12 |
10.1039_b925687c | CC1=CC2(C=CC1=O)CCCC(=O)O2 | 5 | 5 | [0.14317096 0.31835938 0.23714418 0.42382816] | [0.14095983 0.31562501 0.85957857 0.50000004] | 13C NMR | 100 MHz | CDCl3 | 15.5, 17.4, 29.1, 32.2, 78.0, 128.5, 135.5, 141.6, 146.0, 169.1, 184.8 | null | [(15.5, None, None), (17.4, None, None), (29.1, None, None), (32.2, None, None), (78.0, None, None), (128.5, None, None), (135.5, None, None), (141.6, None, None), (146.0, None, None), (169.1, None, None), (184.8, None, None)] | 11 | 11 | 11 |
10.1039_b925687c | O=C1CCCC2(C=CC(=O)C(F)=C2)O1 | 5 | 5 | [0.14510571 0.55390629 0.24156645 0.65234375] | [0.13819592 0.55078129 0.86123693 0.75703129] | 1H NMR | 400 MHz | CDCl3 | 2.04-2.17 (4H, m), 2.69 (2H, t, J = 6.3 Hz), 6.27 (1H, dd, J = 9.9, 3.0 Hz), 6.51 (1H, dd, J = 3.0, 2.7 Hz), 6.93 (1H, dd, J = 9.9, 2.7 Hz) | null | [('m', [], '4H', 2.17, 2.04), ('t', ['6.3Hz'], '2H', 2.69, 2.69), ('dd', ['9.9Hz', '3.0Hz'], '1H', 6.27, 6.27), ('dd', ['3.0Hz', '2.7Hz'], '1H', 6.51, 6.51), ('dd', ['9.9Hz', '2.7Hz'], '1H', 6.93, 6.93)] | 9 | 6 | 9 |
10.1039_b925687c | CC1=CC2(C=C(C)C1=O)CCCC(=O)O2 | 6 | 6 | [0.14289457 0.14951172 0.2365914 0.25351565] | [0.14151261 0.14453126 0.85902577 0.30859375] | 1H NMR | 400 MHz | CDCl3 | 1.90 (6H, s), 1.91-1.95 (2H, m), 2.03-2.10 (2H, m), 2.65 (2H, t, J = 6.8 Hz), 6.65 (2H, s) | null | [('s', [], '6H', 1.9, 1.9), ('m', [], '2H', 1.95, 1.91), ('m', [], '2H', 2.1, 2.03), ('t', ['6.8Hz'], '2H', 2.65, 2.65), ('s', [], '2H', 6.65, 6.65)] | 14 | 5 | 14 |
10.1039_b925687c | CC1=CC2(C=C(C)C1=O)CCCC(=O)O2 | 6 | 6 | [0.14289457 0.14951172 0.2365914 0.25351565] | [0.14151261 0.14453126 0.85902577 0.30859375] | 13C NMR | 100 MHz | CDCl3 | 15.8, 17.5, 29.2, 32.3, 77.9, 135.3, 141.3, 169.5, 185.6 | null | [(15.8, None, None), (17.5, None, None), (29.2, None, None), (32.3, None, None), (77.9, None, None), (135.3, None, None), (141.3, None, None), (169.5, None, None), (185.6, None, None)] | 12 | 9 | 9 |
10.1039_b925687c | CC1=CC(=O)C=CC12CCCC(=O)O2 | 6 | 6 | [0.14427653 0.36171876 0.2365914 0.46640627] | [0.14261818 0.35859376 0.85902577 0.54296879] | 1H NMR | 400 MHz | CDCl3 | 1.80-1.84 (1H, m), 2.08 (3H, s), 2.05-2.19 (3H, m), 2.55-2.62 (1H, m), 2.76-2.82 (1H, m), 6.11 (1H, d, J = 1.8 Hz), 6.20 (1H, dd, J = 10.1, 1.8 Hz), 7.06 (1H, d, J = 10.1 Hz) | null | [('m', [], '1H', 1.84, 1.8), ('s', [], '3H', 2.08, 2.08), ('m', [], '3H', 2.19, 2.05), ('m', [], '1H', 2.62, 2.55), ('m', [], '1H', 2.82, 2.76), ('d', ['1.8Hz'], '1H', 6.11, 6.11), ('dd', ['10.1Hz', '1.8Hz'], '1H', 6.2, 6.2), ('d', ['10.1Hz'], '1H', 7.06, 7.06)] | 12 | 7 | 12 |
10.1039_b925687c | CC1=CC(=O)C=CC12CCCC(=O)O2 | 6 | 6 | [0.14427653 0.36171876 0.2365914 0.46640627] | [0.14261818 0.35859376 0.85902577 0.54296879] | 13C NMR | 67 MHz | CDCl3 | 17.7, 18.1, 29.4, 31.8, 80.1, 127.1, 127.9, 146.6, 157.2, 168.9, 184.0 | null | [(17.7, None, None), (18.1, None, None), (29.4, None, None), (31.8, None, None), (80.1, None, None), (127.1, None, None), (127.9, None, None), (146.6, None, None), (157.2, None, None), (168.9, None, None), (184.0, None, None)] | 11 | 11 | 11 |
10.1039_b925687c | OCCCCc1ccc(O)cc1 | 7 | 7 | [0.14482931 0.66015625 0.22885242 0.76796876] | [0.14261818 0.65781256 0.85902577 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 1.57-1.69 (4H, m), 2.58 (2H, t, J = 7.2 Hz), 3.67 (2H, brs), 6.74 (2H, d, J = 8.2 Hz), 7.04 (2H, d, J = 8.2 Hz) | null | [('m', [], '4H', 1.69, 1.57), ('t', ['7.2Hz'], '2H', 2.58, 2.58), ('brs', [], '2H', 3.67, 3.67), ('d', ['8.2Hz'], '2H', 6.74, 6.74), ('d', ['8.2Hz'], '2H', 7.04, 7.04)] | 14 | 8 | 12 |
10.1039_b925687c | OCCCCc1ccc(O)cc1 | 7 | 7 | [0.14482931 0.66015625 0.22885242 0.76796876] | [0.14261818 0.65781256 0.85902577 0.88515626] | 13C NMR | 100 MHz | CDCl3 | 27.7, 32.2, 34.7, 62.9, 115.1, 129.6, 134.5, 153.5 | null | [(27.7, None, None), (32.2, None, None), (34.7, None, None), (62.9, None, None), (115.1, None, None), (129.6, None, None), (134.5, None, None), (153.5, None, None)] | 10 | 8 | 8 |
10.1039_c8sc05198d | Brc1ccc(-n2c3ccccc3c3ccccc32)cc1 | 1 | 1 | [0.51006706 0.73984381 0.59650509 0.82109378] | [0.14802163 0.48281251 0.84946742 0.69218753] | 13C NMR | 100 MHz | CDCl3 | 140.61, 136.81, 133.13, 128.74, 126.11, 123.49, 120.91, 120.42, 120.23, 109.56 | null | [(140.61, None, None), (136.81, None, None), (133.13, None, None), (128.74, None, None), (126.11, None, None), (123.49, None, None), (120.91, None, None), (120.42, None, None), (120.23, None, None), (109.56, None, None)] | 18 | 10 | 10 |
10.1039_c8sc05198d | Brc1ccc(-n2c3ccccc3c3ccccc32)cc1 | 2 | 2 | [0.61583627 0.10048829 0.70310276 0.1819336 ] | [0.1474693 0.31582033 0.84946742 0.52343754] | 13C NMR | 100 MHz | CDCl3 | 140.58, 139.15, 131.15, 130.55, 130.18, 126.16, 125.76, 123.56, 123.25, 120.43, 120.37, 109.65 | null | [(140.58, None, None), (139.15, None, None), (131.15, None, None), (130.55, None, None), (130.18, None, None), (126.16, None, None), (125.76, None, None), (123.56, None, None), (123.25, None, None), (120.43, None, None), (120.37, None, None), (109.65, None, None)] | 18 | 10 | 12 |
10.1039_c8sc05198d | Brc1cc(Br)cc(-n2c3ccccc3c3ccccc32)c1 | 3 | 3 | [0.50868626 0.35664063 0.59484812 0.42617189] | [0.14802163 0.09394532 0.84836274 0.27421876] | 13C NMR | 100 MHz | CDCl3 | 140.82, 140.23, 140.09, 132.99, 128.83, 126.34, 123.75, 120.77, 120.50, 109.52 | null | [(140.82, None, None), (140.23, None, None), (140.09, None, None), (132.99, None, None), (128.83, None, None), (126.34, None, None), (123.75, None, None), (120.77, None, None), (120.5, None, None), (109.52, None, None)] | 18 | 10 | 10 |
10.1021_acs.orglett.4c02730 | c1(C#CC(NC(=O)c2ccccc2)C(F)(F)F)ccccc1 | 2 | 2 | [0.15050707 0.13203126 0.33967651 0.18945314] | [0.14802163 0.22304689 0.84615348 0.29375001] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.81 (m, 2H), 7.58 (m, 1H), 7.53-7.45 (m, 4H), 7.43-7.29 (m, 3H), 6.52 (d, J = 9.2 Hz, 1H), 5.98 (dq, J = 9.2, 6.5 Hz, 1H) | null | [('m', [], '2H', 7.88, 7.81), ('m', [], '1H', 7.58, 7.58), ('m', [], '4H', 7.53, 7.45), ('m', [], '3H', 7.43, 7.29), ('d', ['9.2Hz'], '1H', 6.52, 6.52), ('dq', ['9.2Hz', '6.5Hz'], '1H', 5.98, 5.98)] | 12 | 8 | 12 |
10.1021_acs.orglett.4c02730 | c1(C#CC(NC(=O)c2ccccc2)C(F)(F)F)ccccc1 | 2 | 2 | [0.15050707 0.13203126 0.33967651 0.18945314] | [0.14802163 0.22304689 0.84615348 0.29375001] | 19F NMR | 376 MHz | CDCl3 | -75.85 | null | [(-75.85, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | c1(C#CC(NC(=O)c2ccccc2)C(F)(F)F)ccccc1 | 2 | 2 | [0.15050707 0.13203126 0.33967651 0.18945314] | [0.14802163 0.22304689 0.84615348 0.29375001] | 13C NMR | 101 MHz | CDCl3 | 166.4, 132.7, 132.5, 132.1, 129.4, 128.8, 128.4, 127.3, 123.1 (q, J = 281.8 Hz), 121.0, 86.2, 79.0, 44.6 (q, J = 36.0 Hz) | null | [(166.4, None, None), (132.7, None, None), (132.5, None, None), (132.1, None, None), (129.4, None, None), (128.8, None, None), (128.4, None, None), (127.3, None, None), (123.1, 'q', 281.8), (121.0, None, None), (86.2, None, None), (79.0, None, None), (44.6, 'q', 36.0)] | 17 | 13 | 13 |
10.1021_acs.orglett.4c02730 | COc1ccc(C#CC(NC(=O)c2ccccc2)C(F)(F)F)cc1 | 2 | 2 | [0.1502309 0.55507814 0.40871644 0.63320314] | [0.14802163 0.64921878 0.84615348 0.71953128] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.78 (m, 2H), 7.64-7.54 (m, 1H), 7.49 (m, 2H), 7.44-7.40 (m, 2H), 6.89-6.81 (m, 2H), 6.51 (d, J = 9.3 Hz, 1H), 5.95 (dq, J = 9.3, 6.5 Hz, 1H), 3.82 (s, 3H) | null | [('m', [], '2H', 7.88, 7.78), ('m', [], '1H', 7.64, 7.54), ('m', [], '2H', 7.49, 7.49), ('m', [], '2H', 7.44, 7.4), ('m', [], '2H', 6.89, 6.81), ('d', ['9.3Hz'], '1H', 6.51, 6.51), ('dq', ['9.3Hz', '6.5Hz'], '1H', 5.95, 5.95), ('s', [], '3H', 3.82, 3.82)] | 14 | 8 | 14 |
10.1021_acs.orglett.4c02730 | COc1ccc(C#CC(NC(=O)c2ccccc2)C(F)(F)F)cc1 | 2 | 2 | [0.1502309 0.55507814 0.40871644 0.63320314] | [0.14802163 0.64921878 0.84615348 0.71953128] | 19F NMR | 376 MHz | CDCl3 | -75.92 | null | [(-75.92, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | COc1ccc(C#CC(NC(=O)c2ccccc2)C(F)(F)F)cc1 | 2 | 2 | [0.1502309 0.55507814 0.40871644 0.63320314] | [0.14802163 0.64921878 0.84615348 0.71953128] | 13C NMR | 101 MHz | CDCl3 | 165.9, 163.0, 132.0, 129.4, 129.3, 128.4, 124.9, 123.2 (q, J = 281.8 Hz), 121.1, 114.0, 86.0, 79.3, 55.5, 44.5 (q, J = 35.9 Hz) | null | [(165.9, None, None), (163.0, None, None), (132.0, None, None), (129.4, None, None), (129.3, None, None), (128.4, None, None), (124.9, None, None), (123.2, 'q', 281.8), (121.1, None, None), (114.0, None, None), (86.0, None, None), (79.3, None, None), (55.5, None, None), (44.5, 'q', 35.9)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccc(C)cc1)NC(=O)c1ccccc1 | 3 | 3 | [0.15050707 0.17509767 0.39905085 0.25390627] | [0.14802163 0.26914065 0.84725811 0.33984379] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.77 (m, 2H), 7.52-7.42 (m, 2H), 7.40-7.29 (m, 3H), 7.01-6.92 (m, 2H), 6.45 (d, J = 9.3 Hz, 1H), 5.97 (dq, J = 9.3, 6.5 Hz, 1H), 3.87 (s, 3H) | null | [('m', [], '2H', 7.87, 7.77), ('m', [], '2H', 7.52, 7.42), ('m', [], '3H', 7.4, 7.29), ('m', [], '2H', 7.01, 6.92), ('d', ['9.3Hz'], '1H', 6.45, 6.45), ('dq', ['9.3Hz', '6.5Hz'], '1H', 5.97, 5.97), ('s', [], '3H', 3.87, 3.87)] | 14 | 8 | 14 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccc(C)cc1)NC(=O)c1ccccc1 | 3 | 3 | [0.15050707 0.17509767 0.39905085 0.25390627] | [0.14802163 0.26914065 0.84725811 0.33984379] | 19F NMR | 376 MHz | CDCl3 | -75.87 | null | [(-75.87, None, None)] | 3 | 1 | 1 |
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