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_ejoc.202001632 | CC(=O)NC1Cc2cc(I)ccc2C(=O)N1 | 6 | 6 | [0.1502309 0.51953129 0.26290409 0.57734379] | [0.30267108 0.49609379 0.86824626 0.61484381] | 13C NMR | 101 MHz | DMSO-d6 | 168.9, 163.4, 138.6, 136.9, 135.8, 128.9, 128.1, 100.0, 55.7, 32.5, 22.4 | null | [(168.9, None, None), (163.4, None, None), (138.6, None, None), (136.9, None, None), (135.8, None, None), (128.9, None, None), (128.1, None, None), (100.0, None, None), (55.7, None, None), (32.5, None, None), (22.4, None, None)] | 11 | 11 | 11 |
10.1002_ejoc.202001632 | CC(=O)NC1Cc2cc(F)ccc2C(=O)N1 | 6 | 6 | [0.1488501 0.68750007 0.26373258 0.74375006] | [0.30239494 0.65546879 0.86824626 0.79218754] | 1H NMR | 400 MHz | DMSO-d6 | 8.66-8.45 (m, 1H), 8.49-8.23 (m, 1H), 8.23-7.74 (m, 1H), 7.31-6.99 (m, 2H), 5.41-5.22 (m, 1H), 3.30-3.16 (m, 1H), 3.07-2.81 (m, 1H), 1.76 (s, 3H) | null | [('m', [], '1H', 8.66, 8.45), ('m', [], '1H', 8.49, 8.23), ('m', [], '1H', 8.23, 7.74), ('m', [], '2H', 7.31, 6.99), ('m', [], '1H', 5.41, 5.22), ('m', [], '1H', 3.3, 3.16), ('m', [], '1H', 3.07, 2.81), ('s', [], '3H', 1.76, 1.76)] | 11 | 8 | 11 |
10.1002_ejoc.202001632 | CC(=O)NC1Cc2cc(F)ccc2C(=O)N1 | 6 | 6 | [0.1488501 0.68750007 0.26373258 0.74375006] | [0.30239494 0.65546879 0.86824626 0.79218754] | 13C NMR | 101 MHz | DMSO-d6 | 169.0, 164.2 (d, J = 249.5 Hz), 163.0, 139.7 (d, J = 8.1 Hz), 130.0 (d, J = 9.3 Hz), 125.2, 115.1 (d, J = 22.3 Hz), 114.0 (d, J = 21.8 Hz), 55.9, 33.1, 22.4 | null | [(169.0, None, None), (164.2, 'd', 249.5), (163.0, None, None), (139.7, 'd', 8.1), (130.0, 'd', 9.3), (125.2, None, None), (115.1, 'd', 22.3), (114.0, 'd', 21.8), (55.9, None, None), (33.1, None, None), (22.4, None, None)] | 11 | 11 | 11 |
10.1002_ejoc.202001632 | CC(=O)NC1Cc2ccc3ccccc3c2C(=O)N1 | 6 | 6 | [0.15354483 0.81718753 0.25959018 0.87968753] | [0.30377574 0.83203132 0.86714158 0.89765629] | 1H NMR | 400 MHz | DMSO-d6 | 9.44 (d, J = 8.7 Hz, 1H), 8.52 (d, J = 7.3 Hz, 1H), 8.45 (d, J = 4.7 Hz, 1H), 8.06 (d, J = 8.3 Hz, 1H), 7.95 (d, J = 8.1 Hz, 1H), 7.63-7.57 (m, 1H), 7.56-7.50 (m, 1H), 7.45 (d, J = 8.3 Hz, 1H), 5.71-4.94 (m, 1H), 3.48-3.38 (m, 1H), 3.12-3.02 (m, 1H), 1.73 (s, 3H) | null | [('d', ['8.7Hz'], '1H', 9.44, 9.44), ('d', ['7.3Hz'], '1H', 8.52, 8.52), ('d', ['4.7Hz'], '1H', 8.45, 8.45), ('d', ['8.3Hz'], '1H', 8.06, 8.06), ('d', ['8.1Hz'], '1H', 7.95, 7.95), ('m', [], '1H', 7.63, 7.57), ('m', [], '1H', 7.56, 7.5), ('d', ['8.3Hz'], '1H', 7.45, 7.45), ('m', [], '1H', 5.71, 4.94), ('m', [], '1H', 3... | 14 | 11 | 14 |
10.1002_ejoc.202001632 | CC(=O)NC1Cc2ccc3ccccc3c2C(=O)N1 | 6 | 6 | [0.15354483 0.81718753 0.25959018 0.87968753] | [0.30377574 0.83203132 0.86714158 0.89765629] | 13C NMR | 101 MHz | DMSO-d6 | 169.0, 164.9, 137.3, 132.9, 132.5, 131.1, 128.3, 127.3, 126.8, 126.5, 125.5, 122.8, 55.0, 34.9, 22.4 | null | [(169.0, None, None), (164.9, None, None), (137.3, None, None), (132.9, None, None), (132.5, None, None), (131.1, None, None), (128.3, None, None), (127.3, None, None), (126.8, None, None), (126.5, None, None), (125.5, None, None), (122.8, None, None), (55.0, None, None), (34.9, None, None), (22.4, None, None)] | 15 | 15 | 15 |
10.1002_ejoc.202001632 | CC(=O)NC1Cc2cc3ccccc3cc2C(=O)N1 | 7 | 7 | [0.14360308 0.21914064 0.2703604 0.27695315] | [0.30377574 0.19628908 0.86824626 0.31582033] | 1H NMR | 400 MHz | DMSO-d6 | 8.58-8.41 (m, 3H), 8.16-8.03 (m, 1H), 7.99-7.88 (m, 1H), 7.82 (s, 1H), 7.67-7.41 (m, 2H), 5.51-5.36 (m, 1H), 3.38-3.33 (m, 1H), 3.20-3.01 (m, 1H), 1.75 (s, 3H) | null | [('m', [], '3H', 8.58, 8.41), ('m', [], '1H', 8.16, 8.03), ('m', [], '1H', 7.99, 7.88), ('s', [], '1H', 7.82, 7.82), ('m', [], '2H', 7.67, 7.41), ('m', [], '1H', 5.51, 5.36), ('m', [], '1H', 3.38, 3.33), ('m', [], '1H', 3.2, 3.01), ('s', [], '3H', 1.75, 1.75)] | 14 | 11 | 14 |
10.1002_ejoc.202001632 | CC(=O)NC1Cc2cc3ccccc3cc2C(=O)N1 | 7 | 7 | [0.14360308 0.21914064 0.2703604 0.27695315] | [0.30377574 0.19628908 0.86824626 0.31582033] | 13C NMR | 101 MHz | DMSO-d6 | 169.1, 163.9, 134.7, 132.5, 131.7, 129.1, 128.1, 128.0, 127.1, 127.0, 126.7, 126.1, 56.2, 33.5, 22.4 | null | [(169.1, None, None), (163.9, None, None), (134.7, None, None), (132.5, None, None), (131.7, None, None), (129.1, None, None), (128.1, None, None), (128.0, None, None), (127.1, None, None), (127.0, None, None), (126.7, None, None), (126.1, None, None), (56.2, None, None), (33.5, None, None), (22.4, None, None)] | 15 | 15 | 15 |
10.1002_ejoc.202001632 | CC1C2C(NC(CC=2C=CC=1)NC([H])=O)=O | 7 | 7 | [0.16486737 0.56406252 0.24881994 0.62031254] | [0.30294725 0.54921876 0.86824626 0.65156254] | 1H NMR | 400 MHz | DMSO-d6 | 8.64 (d, J = 8.1 Hz, 1H), 8.32 (d, J = 4.8 Hz, 1H), 7.90-7.80 (m, 1H), 7.46-7.30 (m, 1H), 7.22-7.09 (m, 2H), 5.45-5.24 (m, 1H), 3.27-3.08 (m, 1H), 2.97-2.85 (m, 1H), 2.61 (s, 3H) | null | [('d', ['8.1Hz'], '1H', 8.64, 8.64), ('d', ['4.8Hz'], '1H', 8.32, 8.32), ('m', [], '1H', 7.9, 7.8), ('m', [], '1H', 7.46, 7.3), ('m', [], '2H', 7.22, 7.09), ('m', [], '1H', 5.45, 5.24), ('m', [], '1H', 3.27, 3.08), ('m', [], '1H', 2.97, 2.85), ('s', [], '3H', 2.61, 2.61)] | 12 | 9 | 12 |
10.1002_ejoc.202001632 | CC1C2C(NC(CC=2C=CC=1)NC([H])=O)=O | 7 | 7 | [0.16486737 0.56406252 0.24881994 0.62031254] | [0.30294725 0.54921876 0.86824626 0.65156254] | 13C NMR | 101 MHz | DMSO-d6 | 164.8, 160.6, 139.7, 137.1, 131.1, 130.7, 126.7, 126.6, 54.4, 34.4, 22.0 | null | [(164.8, None, None), (160.6, None, None), (139.7, None, None), (137.1, None, None), (131.1, None, None), (130.7, None, None), (126.7, None, None), (126.6, None, None), (54.4, None, None), (34.4, None, None), (22.0, None, None)] | 11 | 11 | 11 |
10.1002_ejoc.202001632 | CC1C=C2CC(NC(=O)C2=CC=1)NC([H])=O | 7 | 7 | [0.14912627 0.70468756 0.26290409 0.76093754] | [0.30377574 0.69101568 0.86824626 0.79257818] | 1H NMR | 400 MHz | DMSO-d6 | 8.81-8.71 (m, 1H), 8.40-8.28 (m, 1H), 7.88 (s, 1H), 7.81-7.71 (m, 1H), 7.25-7.11 (m, 2H), 5.53-5.38 (m, 1H), 3.22 (dd, J = 16.5, 5.1 Hz, 1H), 2.88 (dd, J = 16.5, 3.4 Hz, 1H), 2.33 (s, 3H) | null | [('m', [], '1H', 8.81, 8.71), ('m', [], '1H', 8.4, 8.28), ('s', [], '1H', 7.88, 7.88), ('m', [], '1H', 7.81, 7.71), ('m', [], '2H', 7.25, 7.11), ('m', [], '1H', 5.53, 5.38), ('dd', ['16.5Hz', '5.1Hz'], '1H', 3.22, 3.22), ('dd', ['16.5Hz', '3.4Hz'], '1H', 2.88, 2.88), ('s', [], '3H', 2.33, 2.33)] | 12 | 9 | 12 |
10.1002_ejoc.202001632 | CC1C=C2CC(NC(=O)C2=CC=1)NC([H])=O | 7 | 7 | [0.14912627 0.70468756 0.26290409 0.76093754] | [0.30377574 0.69101568 0.86824626 0.79257818] | 13C NMR | 101 MHz | DMSO-d6 | 164.2, 160.8, 142.4, 136.2, 129.0, 127.8, 127.3, 125.9, 54.9, 33.1, 21.2 | null | [(164.2, None, None), (160.8, None, None), (142.4, None, None), (136.2, None, None), (129.0, None, None), (127.8, None, None), (127.3, None, None), (125.9, None, None), (54.9, None, None), (33.1, None, None), (21.2, None, None)] | 11 | 11 | 11 |
10.1002_ejoc.202001632 | O=C(O)NC1Cc2cc(F)ccc2C(=O)N1 | 7 | 7 | [0.15658258 0.81875001 0.2573809 0.87500007] | [0.30239494 0.83203132 0.86824626 0.89765629] | 1H NMR | 400 MHz | DMSO-d6 | 8.78 (d, J = 7.6 Hz, 1H), 8.60-8.41 (m, 1H), 8.05-7.77 (m, 2H), 7.35-6.99 (m, 2H), 5.69-5.39 (m, 1H), 3.29 (dd, J = 16.5, 5.4 Hz, 1H), 2.97 (dd, J = 16.5, 3.6 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 8.78, 8.78), ('m', [], '1H', 8.6, 8.41), ('m', [], '2H', 8.05, 7.77), ('m', [], '2H', 7.35, 6.99), ('m', [], '1H', 5.69, 5.39), ('dd', ['16.5Hz', '5.4Hz'], '1H', 3.29, 3.29), ('dd', ['16.5Hz', '3.6Hz'], '1H', 2.97, 2.97)] | 9 | 8 | 9 |
10.1002_ejoc.202001632 | O=C(O)NC1Cc2cc(F)ccc2C(=O)N1 | 7 | 7 | [0.15658258 0.81875001 0.2573809 0.87500007] | [0.30239494 0.83203132 0.86824626 0.89765629] | 13C NMR | 101 MHz | DMSO-d6 | 164.3 (d, J = 249.0 Hz), 163.1, 160.5, 139.5 (d, J = 9.2 Hz), 130.1 (d, J = 9.6 Hz), 125.2, 115.1 (d, J = 22.2 Hz), 114.1 (d, J = 22.0 Hz), 54.6, 33.1 | null | [(164.3, 'd', 249.0), (163.1, None, None), (160.5, None, None), (139.5, 'd', 9.2), (130.1, 'd', 9.6), (125.2, None, None), (115.1, 'd', 22.2), (114.1, 'd', 22.0), (54.6, None, None), (33.1, None, None)] | 10 | 10 | 10 |
10.1002_ejoc.202001632 | O(c1cc2c(cc1OC)C(=O)NC(NC=O)C2)C | 8 | 8 | [0.14277459 0.22304689 0.27091271 0.27031251] | [0.30239494 0.21210938 0.86824626 0.3152344 ] | 1H NMR | 400 MHz | DMSO-d6 | 8.73 (d, J = 7.4 Hz, 1H), 8.22 (d, J = 3.1 Hz, 1H), 7.87 (s, 1H), 7.38 (s, 1H), 6.93 (s, 1H), 5.56-5.28 (m, 1H), 3.81 (s, 3H), 3.78 (s, 3H), 3.19 (dd, J = 16.1, 4.9 Hz, 1H), 2.99-2.76 (m, 1H) | null | [('d', ['7.4Hz'], '1H', 8.73, 8.73), ('d', ['3.1Hz'], '1H', 8.22, 8.22), ('s', [], '1H', 7.87, 7.87), ('s', [], '1H', 7.38, 7.38), ('s', [], '1H', 6.93, 6.93), ('m', [], '1H', 5.56, 5.28), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.78, 3.78), ('dd', ['16.1Hz', '4.9Hz'], '1H', 3.19, 3.19), ('m', [], '1H', 2.99, 2.76... | 14 | 9 | 14 |
10.1002_ejoc.202001632 | O(c1cc2c(cc1OC)C(=O)NC(NC=O)C2)C | 8 | 8 | [0.14277459 0.22304689 0.27091271 0.27031251] | [0.30239494 0.21210938 0.86824626 0.3152344 ] | 13C NMR | 101 MHz | DMSO-d6 | 163.9, 160.5, 152.1, 147.7, 129.7, 120.6, 111.2, 109.6, 55.7, 55.6, 54.9, 32.8 | null | [(163.9, None, None), (160.5, None, None), (152.1, None, None), (147.7, None, None), (129.7, None, None), (120.6, None, None), (111.2, None, None), (109.6, None, None), (55.7, None, None), (55.6, None, None), (54.9, None, None), (32.8, None, None)] | 12 | 12 | 12 |
10.1002_ejoc.202001632 | Cc1ccc2c(c1C)C(=O)NC(NC=O)C2 | 8 | 8 | [0.15105939 0.36914066 0.26179944 0.4246094 ] | [0.30267108 0.35488283 0.86824626 0.45625001] | 1H NMR | 400 MHz | DMSO-d6 | 8.59 (d, J = 7.5 Hz, 1H), 8.35 (d, J = 5.3 Hz, 1H), 7.86 (s, 1H), 7.26 (d, J = 7.7 Hz, 1H), 7.04 (d, J = 7.7 Hz, 1H), 5.98-5.11 (m, 1H), 3.20-3.12 (m, 1H), 2.94-2.78 (m, 1H), 2.54 (s, 3H), 2.26 (s, 3H) | null | [('d', ['7.5Hz'], '1H', 8.59, 8.59), ('d', ['5.3Hz'], '1H', 8.35, 8.35), ('s', [], '1H', 7.86, 7.86), ('d', ['7.7Hz'], '1H', 7.26, 7.26), ('d', ['7.7Hz'], '1H', 7.04, 7.04), ('m', [], '1H', 5.98, 5.11), ('m', [], '1H', 3.2, 3.12), ('m', [], '1H', 2.94, 2.78), ('s', [], '3H', 2.54, 2.54), ('s', [], '3H', 2.26, 2.26)] | 14 | 9 | 14 |
10.1002_ejoc.202001632 | Cc1ccc2c(c1C)C(=O)NC(NC=O)C2 | 8 | 8 | [0.15105939 0.36914066 0.26179944 0.4246094 ] | [0.30267108 0.35488283 0.86824626 0.45625001] | 13C NMR | 101 MHz | DMSO-d6 | 165.1, 160.6, 138.1, 136.5, 134.4, 132.5, 127.2, 125.8, 54.4, 34.6, 20.2, 16.6 | null | [(165.1, None, None), (160.6, None, None), (138.1, None, None), (136.5, None, None), (134.4, None, None), (132.5, None, None), (127.2, None, None), (125.8, None, None), (54.4, None, None), (34.6, None, None), (20.2, None, None), (16.6, None, None)] | 12 | 12 | 12 |
10.1002_ejoc.202001632 | Cc1ccc2c(=O)[nH]ccc2c1 | 8 | 8 | [0.16265809 0.51406251 0.25075305 0.55468754] | [0.3032234 0.49609379 0.8687986 0.59609376] | 1H NMR | 400 MHz | CDCl3 | 11.84 (s, 1H), 8.31 (d, J = 8.2 Hz, 1H), 7.47-7.27 (m, 2H), 7.18 (d, J = 7.1 Hz, 1H), 6.50 (d, J = 7.1 Hz, 1H), 2.48 (s, 3H) | null | [('s', [], '1H', 11.84, 11.84), ('d', ['8.2Hz'], '1H', 8.31, 8.31), ('m', [], '2H', 7.47, 7.27), ('d', ['7.1Hz'], '1H', 7.18, 7.18), ('d', ['7.1Hz'], '1H', 6.5, 6.5), ('s', [], '3H', 2.48, 2.48)] | 9 | 7 | 9 |
10.1002_ejoc.202001632 | Cc1ccc2c(=O)[nH]ccc2c1 | 8 | 8 | [0.16265809 0.51406251 0.25075305 0.55468754] | [0.3032234 0.49609379 0.8687986 0.59609376] | 13C NMR | 101 MHz | CDCl3 | 164.7, 143.3, 138.5, 128.5, 128.0, 127.3, 126.1, 123.9, 106.7, 22.0 | null | [(164.7, None, None), (143.3, None, None), (138.5, None, None), (128.5, None, None), (128.0, None, None), (127.3, None, None), (126.1, None, None), (123.9, None, None), (106.7, None, None), (22.0, None, None)] | 10 | 10 | 10 |
10.1002_ejoc.202001632 | O(c1ccc2cc[nH]c(=O)c2c1)C | 8 | 8 | [0.15741106 0.79570315 0.25682858 0.83281253] | [0.30377574 0.77851567 0.86824626 0.87812504] | 1H NMR | 400 MHz | DMSO-d6 | 11.28 (s, 1H), 7.76 (d, J = 8.0 Hz, 1H), 7.45-7.38 (m, 1H), 7.29-7.08 (m, 2H), 6.69 (d, J = 7.3 Hz, 1H), 3.91 (s, 3H) | null | [('s', [], '1H', 11.28, 11.28), ('d', ['8.0Hz'], '1H', 7.76, 7.76), ('m', [], '1H', 7.45, 7.38), ('m', [], '2H', 7.29, 7.08), ('d', ['7.3Hz'], '1H', 6.69, 6.69), ('s', [], '3H', 3.91, 3.91)] | 9 | 7 | 9 |
10.1002_ejoc.202001632 | O(c1ccc2cc[nH]c(=O)c2c1)C | 8 | 8 | [0.15741106 0.79570315 0.25682858 0.83281253] | [0.30377574 0.77851567 0.86824626 0.87812504] | 13C NMR | 101 MHz | DMSO-d6 | 161.6, 154.1, 128.5, 128.3, 127.1, 126.7, 118.3, 112.0, 98.6, 55.9 | null | [(161.6, None, None), (154.1, None, None), (128.5, None, None), (128.3, None, None), (127.1, None, None), (126.7, None, None), (118.3, None, None), (112.0, None, None), (98.6, None, None), (55.9, None, None)] | 10 | 10 | 10 |
10.1002_anie.202106596 | COC(=O)C1(C(=O)OC)CC(c2ccccc2)NS1(=O)=O | 24 | 24 | [0.44075095 0.79218754 0.58490636 0.84843753] | [0.10825463 0.87500007 0.92126895 0.91562506] | 1H NMR | 600 MHz | CDCl3 | 7.44-7.31 (m, 5H), 5.15 (d, J = 9.0 Hz, 1H), 4.84 (q, J = 8.9 Hz, 1H), 3.94 (s, 3H), 3.91 (s, 3H), 3.26 (dd, J = 14.5, 8.4 Hz, 1H), 2.89 (dd, J = 14.5, 9.5 Hz, 1H) | null | [('m', [], '5H', 7.44, 7.31), ('d', ['9.0Hz'], '1H', 5.15, 5.15), ('q', ['8.9Hz'], '1H', 4.84, 4.84), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 3.91, 3.91), ('dd', ['14.5Hz', '8.4Hz'], '1H', 3.26, 3.26), ('dd', ['14.5Hz', '9.5Hz'], '1H', 2.89, 2.89)] | 15 | 7 | 15 |
10.1002_anie.202106596 | COC(=O)C1(C(=O)OC)CC(c2ccccc2)NS1(=O)=O | 24 | 24 | [0.44075095 0.79218754 0.58490636 0.84843753] | [0.10825463 0.87500007 0.92126895 0.91562506] | 13C NMR | 151 MHz | CDCl3 | 165.0, 166.4, 139.6, 129.2 (2C), 128.6, 126.4 (2C), 75.0, 54.4, 54.4, 54.3, 40.6 | null | [(165.0, None, None), (166.4, None, None), (139.6, None, None), (129.2, None, None), (128.6, None, None), (126.4, None, None), (75.0, None, None), (54.4, None, None), (54.4, None, None), (54.3, None, None), (40.6, None, None)] | 13 | 9 | 11 |
10.1002_anie.202106596 | C(C1(C(OC)=O)CC(c2ccc(OC)cc2)NS1(=O)=O)(OC)=O | 25 | 25 | [0.41976283 0.53281252 0.6064468 0.58906254] | [0.10604534 0.61562501 0.92237353 0.75390632] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.34 (m, 2H), 6.91-6.89 (m, 2H), 5.15 (d, J = 9.0 Hz, 1H), 4.77 (q, J = 8.9 Hz, 1H), 3.92 (s, 3H), 3.91 (s, 3H), 3.81 (s, 3H), 3.22 (dd, J = 14.5, 8.2 Hz, 1H), 2.88 (dd, J = 14.5, 9.4 Hz, 1H) | null | [('m', [], '2H', 7.36, 7.34), ('m', [], '2H', 6.91, 6.89), ('d', ['9.0Hz'], '1H', 5.15, 5.15), ('q', ['8.9Hz'], '1H', 4.77, 4.77), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.81, 3.81), ('dd', ['14.5Hz', '8.2Hz'], '1H', 3.22, 3.22), ('dd', ['14.5Hz', '9.4Hz'], '1H', 2.88, 2.88)] | 17 | 7 | 17 |
10.1002_anie.202106596 | C(C1(C(OC)=O)CC(c2ccc(OC)cc2)NS1(=O)=O)(OC)=O | 25 | 25 | [0.41976283 0.53281252 0.6064468 0.58906254] | [0.10604534 0.61562501 0.92237353 0.75390632] | 13C NMR | 151 MHz | CDCl3 | 165.0, 164.6, 159.8, 131.4, 127.8 (2C), 114.6 (2C), 75.2, 55.5, 54.4, 54.3, 54.1, 40.7 | null | [(165.0, None, None), (164.6, None, None), (159.8, None, None), (131.4, None, None), (127.8, None, None), (114.6, None, None), (75.2, None, None), (55.5, None, None), (54.4, None, None), (54.3, None, None), (54.1, None, None), (40.7, None, None)] | 14 | 10 | 12 |
10.1002_anie.202106596 | COC(=O)C1(C(=O)OC)CC(c2ccc(Br)cc2)NS1(=O)=O | 26 | 26 | [0.42639065 0.23613282 0.59705738 0.29082032] | [0.10659766 0.31679689 0.92182129 0.40546876] | 1H NMR | 600 MHz | CDCl3 | 7.52-7.49 (m, 2H), 7.33-7.30 (m, 2H), 5.20 (d, J = 8.9 Hz, 1H), 4.81 (q, J = 8.9 Hz, 1H), 3.93 (s, 3H), 3.91 (s, 3H), 3.23 (dd, J = 14.5, 8.5 Hz, 1H), 2.82 (dd, J = 14.4, 9.4 Hz, 1H) | null | [('m', [], '2H', 7.52, 7.49), ('m', [], '2H', 7.33, 7.3), ('d', ['8.9Hz'], '1H', 5.2, 5.2), ('q', ['8.9Hz'], '1H', 4.81, 4.81), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.91, 3.91), ('dd', ['14.5Hz', '8.5Hz'], '1H', 3.23, 3.23), ('dd', ['14.4Hz', '9.4Hz'], '1H', 2.82, 2.82)] | 14 | 6 | 14 |
10.1002_anie.202106596 | COC(=O)C1(C(=O)OC)CC(c2ccc(Br)cc2)NS1(=O)=O | 26 | 26 | [0.42639065 0.23613282 0.59705738 0.29082032] | [0.10659766 0.31679689 0.92182129 0.40546876] | 13C NMR | 151 MHz | CDCl3 | 165.0, 164.1, 138.9, 132.3 (2C), 128.1 (2C), 122.5, 74.9, 54.5, 54.3, 53.7, 40.3 | null | [(165.0, None, None), (164.1, None, None), (138.9, None, None), (132.3, None, None), (128.1, None, None), (122.5, None, None), (74.9, None, None), (54.5, None, None), (54.3, None, None), (53.7, None, None), (40.3, None, None)] | 13 | 9 | 11 |
10.1002_anie.202106596 | S(N1SC(C(OC)=O)(C(OC)=O)CC1c1ccccc1)(c1ccccc1)(=O)=O | 43 | 44 | [0.44737878 0.80312501 0.57883082 0.85937507] | [0.10604534 0.13515626 0.92126895 0.19882813] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.93 (m, 2H), 7.69-7.64 (m, 1H), 7.57-7.52 (m, 2H), 7.40-7.25 (m, 5H), 5.54 (t, J = 6.0 Hz, 1H), 3.61 (s, 3H), 3.56 (s, 3H), 2.85 (dd, J = 6.0, 2.6 Hz, 2H) | null | [('m', [], '2H', 7.95, 7.93), ('m', [], '1H', 7.69, 7.64), ('m', [], '2H', 7.57, 7.52), ('m', [], '5H', 7.4, 7.25), ('t', ['6.0Hz'], '1H', 5.54, 5.54), ('s', [], '3H', 3.61, 3.61), ('s', [], '3H', 3.56, 3.56), ('dd', ['6.0Hz', '2.6Hz'], '2H', 2.85, 2.85)] | 19 | 9 | 19 |
10.1002_anie.202106596 | S(N1SC(C(OC)=O)(C(OC)=O)CC1c1ccccc1)(c1ccccc1)(=O)=O | 43 | 44 | [0.44737878 0.80312501 0.57883082 0.85937507] | [0.10604534 0.13515626 0.92126895 0.19882813] | 13C NMR | 126 MHz | CDCl3 | 168.2, 167.1, 138.6, 136.5, 133.8, 129.2 (2C), 129.2 (2C), 128.7 (2C), 128.0, 126.2 (2C), 69.4, 68.6, 53.9, 53.9, 44.3 | null | [(168.2, None, None), (167.1, None, None), (138.6, None, None), (136.5, None, None), (133.8, None, None), (129.2, None, None), (129.2, None, None), (128.7, None, None), (128.0, None, None), (126.2, None, None), (69.4, None, None), (68.6, None, None), (53.9, None, None), (53.9, None, None), (44.3, None, None)] | 19 | 13 | 15 |
10.1002_anie.202106596 | COC(=O)C1(C(=O)OC)CC(c2ccccc2)N(c2ccccc2)S1(=O)=O | 44 | 44 | [0.44130329 0.54375003 0.58490636 0.61562501] | [0.10549303 0.63984379 0.92182129 0.77890631] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.33 (m, 2H), 7.26-7.216 (m, 7H), 7.11-7.07 (m, 1H), 5.24 (dd, J = 9.8, 7.5 Hz, 1H), 3.88 (s, 3H), 3.86 (s, 3H), 3.17 (dd, J = 14.4, 7.4 Hz, 1H), 2.85 (dd, J = 14.4, 9.8 Hz, 1H) | null | [('m', [], '2H', 7.36, 7.33), ('m', [], '7H', 7.26, 7.22), ('m', [], '1H', 7.11, 7.07), ('dd', ['9.8Hz', '7.5Hz'], '1H', 5.24, 5.24), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.86, 3.86), ('dd', ['14.4Hz', '7.4Hz'], '1H', 3.17, 3.17), ('dd', ['14.4Hz', '9.8Hz'], '1H', 2.85, 2.85)] | 19 | 9 | 19 |
10.1002_anie.202106596 | COC(=O)C1(C(=O)OC)CC(c2ccccc2)N(c2ccccc2)S1(=O)=O | 44 | 44 | [0.44130329 0.54375003 0.58490636 0.61562501] | [0.10549303 0.63984379 0.92182129 0.77890631] | 13C NMR | 101 MHz | CDCl3 | 164.4, 163.7, 139.1, 136.3, 129.5 (2C), 129.1 (2C), 128.7, 127.0, 126.9 (2C), 125.2 (2C), 73.8, 60.1, 54.5, 54.2, 37.1 | null | [(164.4, None, None), (163.7, None, None), (139.1, None, None), (136.3, None, None), (129.5, None, None), (129.1, None, None), (128.7, None, None), (127.0, None, None), (126.9, None, None), (125.2, None, None), (73.8, None, None), (60.1, None, None), (54.5, None, None), (54.2, None, None), (37.1, None, None)] | 19 | 13 | 15 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1/C=C/NC(=O)OCc1ccccc1)C | 1 | 1 | [0.14995474 0.68125006 0.27836902 0.76250003] | [0.29411015 0.67734381 0.85057205 0.77421878] | 1H NMR | 400 MHz | CDCl3 | 8.08 (d, J = 8.4 Hz, 1H), 7.76 (d, J = 8.0 Hz, 1H), 7.71 (d, J = 8.9 Hz, 1H), 7.50-7.22 (m, 9H), 6.76 (d, J = 9.4 Hz, 1H), 6.40 (d, J = 14.5 Hz, 1H), 5.21 (s, 2H), 3.96 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.08, 8.08), ('d', ['8.0Hz'], '1H', 7.76, 7.76), ('d', ['8.9Hz'], '1H', 7.71, 7.71), ('m', [], '9H', 7.5, 7.22), ('d', ['9.4Hz'], '1H', 6.76, 6.76), ('d', ['14.5Hz'], '1H', 6.4, 6.4), ('s', [], '2H', 5.21, 5.21), ('s', [], '3H', 3.96, 3.96)] | 19 | 14 | 19 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1/C=C/NC(=O)OCc1ccccc1)C | 1 | 1 | [0.14995474 0.68125006 0.27836902 0.76250003] | [0.29411015 0.67734381 0.85057205 0.77421878] | 13C NMR | 150 MHz | CDCl3 | 154.1, 153.4, 136.0, 132.4, 129.2, 128.7, 128.6, 128.4, 128.2, 127.9, 126.4, 123.6, 123.4, 118.0, 113.0, 103.3, 67.3, 56.2 | null | [(154.1, None, None), (153.4, None, None), (136.0, None, None), (132.4, None, None), (129.2, None, None), (128.7, None, None), (128.6, None, None), (128.4, None, None), (128.2, None, None), (127.9, None, None), (126.4, None, None), (123.6, None, None), (123.4, None, None), (118.0, None, None), (113.0, None, None), (103... | 21 | 19 | 18 |
10.1039_d1sc05161j | CCOc1ccc2ccccc2c1/C=C/NC(=O)OCc1ccccc1 | 2 | 2 | [0.1502309 0.12558594 0.27892136 0.20683595] | [0.29549095 0.12148438 0.84891508 0.21875002] | 1H NMR | 400 MHz | CDCl3 | 8.08 (d, J = 8.6 Hz, 1H), 7.76 (d, J = 8.0 Hz, 1H), 7.68 (d, J = 9.0 Hz, 1H), 7.56 (dd, J = 14.6, 11.4 Hz, 1H), 7.47-7.19 (m, 8H), 6.78 (d, J = 11.0 Hz, 1H), 6.43 (d, J = 14.6 Hz, 1H), 5.21 (s, 2H), 4.20 (q, J = 6.9 Hz, 2H), 1.51 (t, J = 6.9 Hz, 3H) | null | [('d', ['8.6Hz'], '1H', 8.08, 8.08), ('d', ['8.0Hz'], '1H', 7.76, 7.76), ('d', ['9.0Hz'], '1H', 7.68, 7.68), ('dd', ['14.6Hz', '11.4Hz'], '1H', 7.56, 7.56), ('m', [], '8H', 7.47, 7.19), ('d', ['11.0Hz'], '1H', 6.78, 6.78), ('d', ['14.6Hz'], '1H', 6.43, 6.43), ('s', [], '2H', 5.21, 5.21), ('q', ['6.9Hz'], '2H', 4.2, 4.2... | 21 | 15 | 21 |
10.1039_d1sc05161j | CCOc1ccc2ccccc2c1/C=C/NC(=O)OCc1ccccc1 | 2 | 2 | [0.1502309 0.12558594 0.27892136 0.20683595] | [0.29549095 0.12148438 0.84891508 0.21875002] | 13C NMR | 150 MHz | CDCl3 | 153.6, 153.4, 136.0, 132.3, 129.2, 128.7, 128.7, 128.6, 128.4, 128.3, 128.2, 127.7, 126.3, 123.6, 123.4, 118.3, 114.4, 103.4, 67.2, 64.9, 15.2 | null | [(153.6, None, None), (153.4, None, None), (136.0, None, None), (132.3, None, None), (129.2, None, None), (128.7, None, None), (128.7, None, None), (128.6, None, None), (128.4, None, None), (128.3, None, None), (128.2, None, None), (127.7, None, None), (126.3, None, None), (123.6, None, None), (123.4, None, None), (118... | 22 | 20 | 21 |
10.1039_d1sc05161j | CCCOc1ccc2ccccc2c1/C=C/NC(=O)OCc1ccccc1 | 2 | 2 | [0.14940243 0.45937501 0.27919751 0.54062502] | [0.29493861 0.45468752 0.85057205 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 8.4 Hz, 1H), 7.75 (d, J = 8.0 Hz, 1H), 7.67 (d, J = 9.0 Hz, 1H), 7.56 (dd, J = 14.4, 11.3 Hz, 1H), 7.46-7.19 (m, 8H), 6.79 (d, J = 10.4 Hz, 1H), 6.42 (d, J = 14.6 Hz, 1H), 5.20 (s, 2H), 4.08 (t, J = 6.1 Hz, 2H), 1.96-1.68 (m, 2H), 1.16-0.89 (m, 3H) | null | [('d', ['8.4Hz'], '1H', 8.07, 8.07), ('d', ['8.0Hz'], '1H', 7.75, 7.75), ('d', ['9.0Hz'], '1H', 7.67, 7.67), ('dd', ['14.4Hz', '11.3Hz'], '1H', 7.56, 7.56), ('m', [], '8H', 7.46, 7.19), ('d', ['10.4Hz'], '1H', 6.79, 6.79), ('d', ['14.6Hz'], '1H', 6.42, 6.42), ('s', [], '2H', 5.2, 5.2), ('t', ['6.1Hz'], '2H', 4.08, 4.08... | 23 | 16 | 23 |
10.1039_d1sc05161j | CCCOc1ccc2ccccc2c1/C=C/NC(=O)OCc1ccccc1 | 2 | 2 | [0.14940243 0.45937501 0.27919751 0.54062502] | [0.29493861 0.45468752 0.85057205 0.55156253] | 13C NMR | 150 MHz | CDCl3 | 153.7, 153.4, 136.0, 132.3, 129.1, 128.7, 128.6, 128.4, 128.3, 128.2, 127.7, 126.3, 123.5, 123.3, 118.1, 114.3, 103.3, 70.9, 67.2, 22.9, 10.7 | null | [(153.7, None, None), (153.4, None, None), (136.0, None, None), (132.3, None, None), (129.1, None, None), (128.7, None, None), (128.6, None, None), (128.4, None, None), (128.3, None, None), (128.2, None, None), (127.7, None, None), (126.3, None, None), (123.5, None, None), (123.3, None, None), (118.1, None, None), (114... | 23 | 21 | 21 |
10.1039_d1sc05161j | CC=COc1c(/C=C/NC(OCc2ccccc2)=O)c2c(cccc2)cc1 | 3 | 3 | [0.14995474 0.26484376 0.27892136 0.34609376] | [0.29521478 0.26015626 0.84946742 0.35781251] | 1H NMR | 400 MHz | CDCl3 | 8.13 (d, J = 8.5 Hz, 1H), 7.79 (d, J = 8.0 Hz, 1H), 7.71 (d, J = 9.0 Hz, 1H), 7.55-7.33 (m, 8H), 7.30-7.24 (m, 1H), 6.83 (d, J = 10.3 Hz, 1H), 6.45 (d, J = 14.6 Hz, 1H), 6.23-6.02 (m, 1H), 5.48 (d, J = 17.3 Hz, 1H), 5.33 (d, J = 10.4 Hz, 1H), 5.24 (s, 2H), 4.73 (d, J = 3.8 Hz, 2H) | null | [('d', ['8.5Hz'], '1H', 8.13, 8.13), ('d', ['8.0Hz'], '1H', 7.79, 7.79), ('d', ['9.0Hz'], '1H', 7.71, 7.71), ('m', [], '8H', 7.55, 7.33), ('m', [], '1H', 7.3, 7.24), ('d', ['10.3Hz'], '1H', 6.83, 6.83), ('d', ['14.6Hz'], '1H', 6.45, 6.45), ('m', [], '1H', 6.23, 6.02), ('d', ['17.3Hz'], '1H', 5.48, 5.48), ('d', ['10.4Hz... | 21 | 16 | 21 |
10.1039_d1sc05161j | CC=COc1c(/C=C/NC(OCc2ccccc2)=O)c2c(cccc2)cc1 | 3 | 3 | [0.14995474 0.26484376 0.27892136 0.34609376] | [0.29521478 0.26015626 0.84946742 0.35781251] | 13C NMR | 150 MHz | CDCl3 | 153.3, 153.2, 136.0, 133.4, 132.4, 129.4, 128.8, 128.6, 128.3, 128.2, 127.8, 126.4, 123.7, 123.6, 117.6, 114.7, 103.3, 70.1, 67.3 | null | [(153.3, None, None), (153.2, None, None), (136.0, None, None), (133.4, None, None), (132.4, None, None), (129.4, None, None), (128.8, None, None), (128.6, None, None), (128.3, None, None), (128.2, None, None), (127.8, None, None), (126.4, None, None), (123.7, None, None), (123.6, None, None), (117.6, None, None), (114... | 23 | 21 | 19 |
10.1039_d1sc05161j | c1ccc(COc2ccc3ccccc3c2/C=C/NC(=O)OCc2ccccc2)cc1 | 3 | 3 | [0.14967859 0.59804689 0.27947368 0.67929693] | [0.29493861 0.59375004 0.85057205 0.69218753] | 1H NMR | 400 MHz | CDCl3 | 8.11 (d, J = 8.6 Hz, 1H), 7.75 (d, J = 8.1 Hz, 1H), 7.66 (d, J = 9.0 Hz, 1H), 7.50-7.23 (m, 14H), 6.77 (d, J = 10.9 Hz, 1H), 6.40 (d, J = 14.7 Hz, 1H), 5.23 (s, 2H), 5.19 (s, 2H) | null | [('d', ['8.6Hz'], '1H', 8.11, 8.11), ('d', ['8.1Hz'], '1H', 7.75, 7.75), ('d', ['9.0Hz'], '1H', 7.66, 7.66), ('m', [], '14H', 7.5, 7.23), ('d', ['10.9Hz'], '1H', 6.77, 6.77), ('d', ['14.7Hz'], '1H', 6.4, 6.4), ('s', [], '2H', 5.23, 5.23), ('s', [], '2H', 5.19, 5.19)] | 23 | 17 | 23 |
10.1039_d1sc05161j | c1ccc(COc2ccc3ccccc3c2/C=C/NC(=O)OCc2ccccc2)cc1 | 3 | 3 | [0.14967859 0.59804689 0.27947368 0.67929693] | [0.29493861 0.59375004 0.85057205 0.69218753] | 13C NMR | 150 MHz | CDCl3 | 153.3, 153.2, 137.1, 135.9, 132.4, 129.4, 128.8, 128.6, 128.5, 128.3, 128.3, 127.8, 127.2, 126.4, 123.9, 123.6, 119.2, 114.8, 103.3, 71.2, 67.2 | null | [(153.3, None, None), (153.2, None, None), (137.1, None, None), (135.9, None, None), (132.4, None, None), (129.4, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (128.3, None, None), (127.8, None, None), (127.2, None, None), (126.4, None, None), (123.9, None, None), (123... | 27 | 23 | 21 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1/C=C/NC(=O)OCCC)C | 4 | 4 | [0.14995474 0.09746094 0.26373258 0.17890626] | [0.14360308 0.09389649 0.84836274 0.35664063] | 1H NMR | 400 MHz | CDCl3 | 8.13 (d, J = 8.6 Hz, 1H), 7.80 (d, J = 8.1 Hz, 1H), 7.74 (d, J = 9.0 Hz, 1H), 7.54-7.41 (m, 2H), 7.36 (t, J = 7.3 Hz, 1H), 7.29 (d, J = 8.9 Hz, 1H), 6.81 (d, J = 9.3 Hz, 1H), 6.43 (d, J = 14.5 Hz, 1H), 4.17 (d, J = 5.8 Hz, 2H), 3.99 (s, 3H), 1.84-1.57 (m, 2H), 1.01 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.6Hz'], '1H', 8.13, 8.13), ('d', ['8.1Hz'], '1H', 7.8, 7.8), ('d', ['9.0Hz'], '1H', 7.74, 7.74), ('m', [], '2H', 7.54, 7.41), ('t', ['7.3Hz'], '1H', 7.36, 7.36), ('d', ['8.9Hz'], '1H', 7.29, 7.29), ('d', ['9.3Hz'], '1H', 6.81, 6.81), ('d', ['14.5Hz'], '1H', 6.43, 6.43), ('d', ['5.8Hz'], '2H', 4.17, 4.17), ('s... | 19 | 13 | 19 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1/C=C/NC(=O)OCCC)C | 4 | 4 | [0.14995474 0.09746094 0.26373258 0.17890626] | [0.14360308 0.09389649 0.84836274 0.35664063] | 13C NMR | 150 MHz | CDCl3 | 154.1, 153.7, 132.4, 129.2, 129.0, 128.3, 127.8, 126.3, 123.7, 123.4, 118.2, 113.0, 102.7, 67.1, 56.2, 22.2, 10.3 | null | [(154.1, None, None), (153.7, None, None), (132.4, None, None), (129.2, None, None), (129.0, None, None), (128.3, None, None), (127.8, None, None), (126.3, None, None), (123.7, None, None), (123.4, None, None), (118.2, None, None), (113.0, None, None), (102.7, None, None), (67.1, None, None), (56.2, None, None), (22.2,... | 17 | 17 | 17 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1/C=C/NC(=O)OCc1ccc2ccccc2c1)C | 4 | 4 | [0.14995474 0.43125002 0.30985125 0.51250003] | [0.32504003 0.42656253 0.85057205 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 8.11 (d, J = 8.6 Hz, 1H), 7.88 (d, J = 3.6 Hz, 4H), 7.80 (d, J = 8.0 Hz, 1H), 7.74 (d, J = 9.0 Hz, 1H), 7.58-7.40 (m, 5H), 7.37 (dd, J = 11.0, 3.9 Hz, 1H), 7.29 (d, J = 8.3 Hz, 1H), 6.86 (d, J = 10.5 Hz, 1H), 6.45 (d, J = 14.6 Hz, 1H), 5.40 (s, 2H), 3.99 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 8.11, 8.11), ('d', ['3.6Hz'], '4H', 7.88, 7.88), ('d', ['8.0Hz'], '1H', 7.8, 7.8), ('d', ['9.0Hz'], '1H', 7.74, 7.74), ('m', [], '5H', 7.58, 7.4), ('dd', ['11.0Hz', '3.9Hz'], '1H', 7.37, 7.37), ('d', ['8.3Hz'], '1H', 7.29, 7.29), ('d', ['10.5Hz'], '1H', 6.86, 6.86), ('d', ['14.6Hz'], '1H', 6.45,... | 21 | 18 | 21 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1/C=C/NC(=O)OCc1ccc2ccccc2c1)C | 4 | 4 | [0.14995474 0.43125002 0.30985125 0.51250003] | [0.32504003 0.42656253 0.85057205 0.52421878] | 13C NMR | 150 MHz | CDCl3 | 154.2, 153.4, 133.4, 133.2, 133.1, 132.4, 129.2, 128.7, 128.4, 128.4, 128.0, 127.9, 127.7, 127.3, 126.4, 126.3, 126.3, 125.8, 123.6, 123.4, 118.0, 113.0, 103.4, 67.4, 56.2 | null | [(154.2, None, None), (153.4, None, None), (133.4, None, None), (133.2, None, None), (133.1, None, None), (132.4, None, None), (129.2, None, None), (128.7, None, None), (128.4, None, None), (128.4, None, None), (128.0, None, None), (127.9, None, None), (127.7, None, None), (127.3, None, None), (126.4, None, None), (126... | 25 | 25 | 25 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1/C=C/NC(=O)OCc1ccco1)C | 5 | 5 | [0.14995474 0.2652344 0.27643591 0.34609376] | [0.14360308 0.25976564 0.84891508 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 8.06 (d, J = 8.6 Hz, 1H), 7.75 (d, J = 8.1 Hz, 1H), 7.70 (d, J = 9.0 Hz, 1H), 7.46-7.22 (m, 5H), 6.78 (d, J = 10.4 Hz, 1H), 6.45 (d, J = 3.1 Hz, 1H), 6.38 (d, J = 14.0 Hz, 2H), 5.15 (s, 2H), 3.94 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 8.06, 8.06), ('d', ['8.1Hz'], '1H', 7.75, 7.75), ('d', ['9.0Hz'], '1H', 7.7, 7.7), ('m', [], '5H', 7.46, 7.22), ('d', ['10.4Hz'], '1H', 6.78, 6.78), ('d', ['3.1Hz'], '1H', 6.45, 6.45), ('d', ['14.0Hz'], '2H', 6.38, 6.38), ('s', [], '2H', 5.15, 5.15), ('s', [], '3H', 3.94, 3.94)] | 17 | 14 | 17 |
10.1039_d1sc05161j | O(c1ccc2ccccc2c1/C=C/NC(=O)OCc1ccco1)C | 5 | 5 | [0.14995474 0.2652344 0.27643591 0.34609376] | [0.14360308 0.25976564 0.84891508 0.49609379] | 13C NMR | 150 MHz | CDCl3 | 154.1, 153.1, 149.5, 143.3, 132.3, 129.1, 128.6, 128.3, 127.9, 126.4, 123.6, 123.4, 118.0, 113.0, 110.8, 110.6, 103.5, 58.9, 56.2 | null | [(154.1, None, None), (153.1, None, None), (149.5, None, None), (143.3, None, None), (132.3, None, None), (129.1, None, None), (128.6, None, None), (128.3, None, None), (127.9, None, None), (126.4, None, None), (123.6, None, None), (123.4, None, None), (118.0, None, None), (113.0, None, None), (110.8, None, None), (110... | 19 | 19 | 19 |
10.1039_d1sc05161j | O(c1ccc2c(C)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 5 | 5 | [0.14995474 0.59804689 0.2758836 0.69570314] | [0.14360308 0.59375004 0.84836274 0.83125004] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 8.7 Hz, 1H), 7.89 (d, J = 9.3 Hz, 1H), 7.45 (s, 1H), 7.42-7.26 (m, 3H), 7.18 (d, J = 6.8 Hz, 1H), 6.80 (d, J = 10.9 Hz, 1H), 6.46 (d, J = 3.2 Hz, 1H), 6.43-6.27 (m, 2H), 5.17 (s, 2H), 3.96 (s, 3H), 2.67 (s, 3H) | null | [('d', ['8.7Hz'], '1H', 7.95, 7.95), ('d', ['9.3Hz'], '1H', 7.89, 7.89), ('s', [], '1H', 7.45, 7.45), ('m', [], '3H', 7.42, 7.26), ('d', ['6.8Hz'], '1H', 7.18, 7.18), ('d', ['10.9Hz'], '1H', 6.8, 6.8), ('d', ['3.2Hz'], '1H', 6.46, 6.46), ('m', [], '2H', 6.43, 6.27), ('s', [], '2H', 5.17, 5.17), ('s', [], '3H', 3.96, 3.... | 19 | 14 | 19 |
10.1039_d1sc05161j | O(c1ccc2c(C)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 5 | 5 | [0.14995474 0.59804689 0.2758836 0.69570314] | [0.14360308 0.59375004 0.84836274 0.83125004] | 13C NMR | 150 MHz | CDCl3 | 153.9, 153.1, 149.5, 143.3, 134.5, 132.6, 128.6, 128.2, 126.2, 124.4, 124.0, 122.2, 118.4, 112.4, 110.8, 110.6, 103.7, 58.9, 56.1, 19.8 | null | [(153.9, None, None), (153.1, None, None), (149.5, None, None), (143.3, None, None), (134.5, None, None), (132.6, None, None), (128.6, None, None), (128.2, None, None), (126.2, None, None), (124.4, None, None), (124.0, None, None), (122.2, None, None), (118.4, None, None), (112.4, None, None), (110.8, None, None), (110... | 20 | 20 | 20 |
10.1039_d1sc05161j | O(c1ccc2c(CC)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 6 | 5 | [0.14967859 0.09794922 0.27560743 0.19521486] | [0.14802163 0.87187503 0.84504885 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 4.5 Hz, 1H), 7.94 (d, J = 3.8 Hz, 1H), 7.45 (s, 1H), 7.41-7.24 (m, 3H), 7.21 (d, J = 6.9 Hz, 1H), 6.75 (d, J = 10.8 Hz, 1H), 6.51-6.09 (m, 3H), 5.16 (s, 2H), 3.96 (s, 3H), 3.09 (q, J = 7.5 Hz, 2H), 1.37 (t, J = 7.5 Hz, 3H) | null | [('d', ['4.5Hz'], '1H', 7.96, 7.96), ('d', ['3.8Hz'], '1H', 7.94, 7.94), ('s', [], '1H', 7.45, 7.45), ('m', [], '3H', 7.41, 7.24), ('d', ['6.9Hz'], '1H', 7.21, 7.21), ('d', ['10.8Hz'], '1H', 6.75, 6.75), ('m', [], '3H', 6.51, 6.09), ('s', [], '2H', 5.16, 5.16), ('s', [], '3H', 3.96, 3.96), ('q', ['7.5Hz'], '2H', 3.09, ... | 21 | 15 | 21 |
10.1039_d1sc05161j | O(c1ccc2c(CC)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 6 | 5 | [0.14967859 0.09794922 0.27560743 0.19521486] | [0.14802163 0.87187503 0.84504885 0.91250001] | 13C NMR | 150 MHz | CDCl3 | 153.8, 153.1, 149.5, 143.3, 140.5, 132.9, 128.6, 127.3, 126.3, 123.7, 122.6, 122.1, 118.6, 112.5, 110.8, 110.6, 103.8, 58.9, 56.2, 26.2, 15.1 | null | [(153.8, None, None), (153.1, None, None), (149.5, None, None), (143.3, None, None), (140.5, None, None), (132.9, None, None), (128.6, None, None), (127.3, None, None), (126.3, None, None), (123.7, None, None), (122.6, None, None), (122.1, None, None), (118.6, None, None), (112.5, None, None), (110.8, None, None), (110... | 21 | 21 | 21 |
10.1039_d1sc05161j | COc1ccc2c(C(C)C)cccc2c1/C=C/NC(=O)OCc1ccco1 | 6 | 6 | [0.14940243 0.45859377 0.27615977 0.55703126] | [0.29190087 0.45468752 0.84836274 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 9.4 Hz, 1H), 7.93 (d, J = 8.6 Hz, 1H), 7.49-7.12 (m, 5H), 6.80 (d, J = 10.8 Hz, 1H), 6.44 (d, J = 2.9 Hz, 1H), 6.41-6.24 (m, 2H), 5.15 (s, 2H), 3.94 (s, 3H), 3.70 (hept, J = 6.8 Hz, 1H), 1.38 (d, J = 6.8 Hz, 6H) | null | [('d', ['9.4Hz'], '1H', 8.02, 8.02), ('d', ['8.6Hz'], '1H', 7.93, 7.93), ('m', [], '5H', 7.49, 7.12), ('d', ['10.8Hz'], '1H', 6.8, 6.8), ('d', ['2.9Hz'], '1H', 6.44, 6.44), ('m', [], '2H', 6.41, 6.24), ('s', [], '2H', 5.15, 5.15), ('s', [], '3H', 3.94, 3.94), ('hept', ['6.8Hz'], '1H', 3.7, 3.7), ('d', ['6.8Hz'], '6H', ... | 23 | 15 | 23 |
10.1039_d1sc05161j | COc1ccc2c(C(C)C)cccc2c1/C=C/NC(=O)OCc1ccco1 | 6 | 6 | [0.14940243 0.45859377 0.27615977 0.55703126] | [0.29190087 0.45468752 0.84836274 0.55156253] | 13C NMR | 150 MHz | CDCl3 | 153.6, 153.1, 149.5, 144.9, 143.3, 133.0, 128.6, 126.9, 126.2, 123.3, 121.9, 119.4, 118.6, 112.5, 110.8, 110.6, 103.8, 58.9, 56.2, 28.7, 23.6 | null | [(153.6, None, None), (153.1, None, None), (149.5, None, None), (144.9, None, None), (143.3, None, None), (133.0, None, None), (128.6, None, None), (126.9, None, None), (126.2, None, None), (123.3, None, None), (121.9, None, None), (119.4, None, None), (118.6, None, None), (112.5, None, None), (110.8, None, None), (110... | 22 | 21 | 21 |
10.1039_d1sc05161j | O(c1ccc2c(C(C)(C)C)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 6 | 6 | [0.14995474 0.82031257 0.27643591 0.91718754] | [0.2916247 0.81562504 0.84836274 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 8.37 (d, J = 9.7 Hz, 1H), 7.97 (dd, J = 7.1, 2.3 Hz, 1H), 7.44 (s, 1H), 7.38-7.22 (m, 4H), 6.73 (d, J = 10.9 Hz, 1H), 6.45 (d, J = 2.9 Hz, 1H), 6.40-6.20 (m, 2H), 5.15 (s, 2H), 3.95 (s, 3H), 1.61 (s, 9H) | null | [('d', ['9.7Hz'], '1H', 8.37, 8.37), ('dd', ['7.1Hz', '2.3Hz'], '1H', 7.97, 7.97), ('s', [], '1H', 7.44, 7.44), ('m', [], '4H', 7.38, 7.22), ('d', ['10.9Hz'], '1H', 6.73, 6.73), ('d', ['2.9Hz'], '1H', 6.45, 6.45), ('m', [], '2H', 6.4, 6.2), ('s', [], '2H', 5.15, 5.15), ('s', [], '3H', 3.95, 3.95), ('s', [], '9H', 1.61,... | 25 | 14 | 25 |
10.1039_d1sc05161j | O(c1ccc2c(C(C)(C)C)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 6 | 6 | [0.14995474 0.82031257 0.27643591 0.91718754] | [0.2916247 0.81562504 0.84836274 0.88593754] | 13C NMR | 150 MHz | CDCl3 | 153.0, 152.9, 149.5, 146.3, 143.3, 134.4, 128.6, 127.0, 127.0, 125.8, 123.0, 121.1, 119.0, 111.2, 110.8, 110.6, 103.9, 58.9, 56.1, 36.0, 32.0 | null | [(153.0, None, None), (152.9, None, None), (149.5, None, None), (146.3, None, None), (143.3, None, None), (134.4, None, None), (128.6, None, None), (127.0, None, None), (127.0, None, None), (125.8, None, None), (123.0, None, None), (121.1, None, None), (119.0, None, None), (111.2, None, None), (110.8, None, None), (110... | 23 | 21 | 21 |
10.1039_d1sc05161j | O(c1ccc2c(-c3ccccc3)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 7 | 7 | [0.14967859 0.34804689 0.27560743 0.44531254] | [0.14415539 0.34355472 0.85333365 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 8.10 (d, J = 8.6 Hz, 1H), 7.76 (d, J = 9.3 Hz, 1H), 7.56-7.23 (m, 9H), 7.19 (d, J = 9.3 Hz, 1H), 6.75 (d, J = 10.6 Hz, 1H), 6.54-6.20 (m, 3H), 5.17 (s, 2H), 3.94 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 8.1, 8.1), ('d', ['9.3Hz'], '1H', 7.76, 7.76), ('m', [], '9H', 7.56, 7.23), ('d', ['9.3Hz'], '1H', 7.19, 7.19), ('d', ['10.6Hz'], '1H', 6.75, 6.75), ('m', [], '3H', 6.54, 6.2), ('s', [], '2H', 5.17, 5.17), ('s', [], '3H', 3.94, 3.94)] | 21 | 16 | 21 |
10.1039_d1sc05161j | O(c1ccc2c(-c3ccccc3)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 7 | 7 | [0.14967859 0.34804689 0.27560743 0.44531254] | [0.14415539 0.34355472 0.85333365 0.57968752] | 13C NMR | 150 MHz | CDCl3 | 154.0, 153.1, 149.5, 143.4, 141.1, 140.6, 132.9, 130.0, 128.8, 128.2, 127.3, 127.2, 126.3, 125.9, 124.6, 123.3, 118.1, 112.7, 110.8, 110.6, 103.6, 58.9, 56.2 | null | [(154.0, None, None), (153.1, None, None), (149.5, None, None), (143.4, None, None), (141.1, None, None), (140.6, None, None), (132.9, None, None), (130.0, None, None), (128.8, None, None), (128.2, None, None), (127.3, None, None), (127.2, None, None), (126.3, None, None), (125.9, None, None), (124.6, None, None), (123... | 25 | 23 | 23 |
10.1039_d1sc05161j | O(c1ccc2c(Br)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 7 | 7 | [0.14995474 0.68203126 0.27643591 0.77890631] | [0.2916247 0.67695317 0.84725811 0.77460942] | 1H NMR | 400 MHz | CDCl3 | 8.15 (d, J = 9.4 Hz, 1H), 8.03 (d, J = 8.7 Hz, 1H), 7.61 (d, J = 7.2 Hz, 1H), 7.44 (s, 1H), 7.39-7.19 (m, 3H), 6.79 (d, J = 10.8 Hz, 1H), 6.46 (d, J = 3.2 Hz, 1H), 6.42-6.19 (m, 2H), 5.16 (s, 2H), 3.96 (s, 3H) | null | [('d', ['9.4Hz'], '1H', 8.15, 8.15), ('d', ['8.7Hz'], '1H', 8.03, 8.03), ('d', ['7.2Hz'], '1H', 7.61, 7.61), ('s', [], '1H', 7.44, 7.44), ('m', [], '3H', 7.39, 7.19), ('d', ['10.8Hz'], '1H', 6.79, 6.79), ('d', ['3.2Hz'], '1H', 6.46, 6.46), ('m', [], '2H', 6.42, 6.19), ('s', [], '2H', 5.16, 5.16), ('s', [], '3H', 3.96, ... | 16 | 13 | 16 |
10.1039_d1sc05161j | O(c1ccc2c(Br)cccc2c1/C=C/NC(=O)OCc1ccco1)C | 7 | 7 | [0.14995474 0.68203126 0.27643591 0.77890631] | [0.2916247 0.67695317 0.84725811 0.77460942] | 13C NMR | 150 MHz | CDCl3 | 154.6, 153.1, 149.4, 143.4, 133.7, 129.1, 127.6, 127.4, 127.2, 126.5, 123.8, 123.2, 118.4, 113.8, 110.9, 110.6, 103.1, 59.0, 56.2 | null | [(154.6, None, None), (153.1, None, None), (149.4, None, None), (143.4, None, None), (133.7, None, None), (129.1, None, None), (127.6, None, None), (127.4, None, None), (127.2, None, None), (126.5, None, None), (123.8, None, None), (123.2, None, None), (118.4, None, None), (113.8, None, None), (110.9, None, None), (110... | 19 | 19 | 19 |
10.1039_d1sc05161j | O(c1ccc2cc(C)ccc2c1/C=C/NC(=O)OCc1ccco1)C | 8 | 8 | [0.15078323 0.18066408 0.30543268 0.26660158] | [0.32144995 0.17695313 0.84725811 0.27460938] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.8 Hz, 1H), 7.61 (d, J = 9.0 Hz, 1H), 7.52 (s, 1H), 7.46-7.34 (m, 2H), 7.27 (dd, J = 8.7, 1.6 Hz, 1H), 7.22 (d, J = 9.0 Hz, 1H), 6.75 (d, J = 10.8 Hz, 1H), 6.45 (d, J = 3.2 Hz, 1H), 6.42-6.21 (m, 2H), 5.15 (s, 2H), 3.93 (s, 3H), 2.46 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 7.96, 7.96), ('d', ['9.0Hz'], '1H', 7.61, 7.61), ('s', [], '1H', 7.52, 7.52), ('m', [], '2H', 7.46, 7.34), ('dd', ['8.7Hz', '1.6Hz'], '1H', 7.27, 7.27), ('d', ['9.0Hz'], '1H', 7.22, 7.22), ('d', ['10.8Hz'], '1H', 6.75, 6.75), ('d', ['3.2Hz'], '1H', 6.45, 6.45), ('m', [], '2H', 6.42, 6.21), ('s',... | 19 | 14 | 19 |
10.1039_d1sc05161j | O(c1ccc2cc(C)ccc2c1/C=C/NC(=O)OCc1ccco1)C | 8 | 8 | [0.15078323 0.18066408 0.30543268 0.26660158] | [0.32144995 0.17695313 0.84725811 0.27460938] | 13C NMR | 150 MHz | CDCl3 | 153.6, 153.1, 149.5, 143.3, 132.8, 130.5, 129.4, 128.7, 128.4, 127.2, 127.2, 123.5, 117.8, 113.0, 110.8, 110.6, 103.6, 58.9, 56.2, 21.2 | null | [(153.6, None, None), (153.1, None, None), (149.5, None, None), (143.3, None, None), (132.8, None, None), (130.5, None, None), (129.4, None, None), (128.7, None, None), (128.4, None, None), (127.2, None, None), (127.2, None, None), (123.5, None, None), (117.8, None, None), (113.0, None, None), (110.8, None, None), (110... | 20 | 20 | 20 |
10.1039_d1sc05161j | COc1c(/C=C/NC(=O)OCc2ccco2)c2ccc(-c3ccccc3)cc2cc1 | 9 | 9 | [0.15105939 0.82031257 0.3032234 0.90468751] | [0.31730756 0.81562504 0.84725811 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 8.13 (d, J = 8.9 Hz, 1H), 7.96 (s, 1H), 7.81-7.63 (m, 4H), 7.62-7.21 (m, 6H), 6.78 (d, J = 11.0 Hz, 1H), 6.62-6.14 (m, 3H), 5.17 (s, 2H), 3.96 (s, 3H) | null | [('d', ['8.9Hz'], '1H', 8.13, 8.13), ('s', [], '1H', 7.96, 7.96), ('m', [], '4H', 7.81, 7.63), ('m', [], '6H', 7.62, 7.21), ('d', ['11.0Hz'], '1H', 6.78, 6.78), ('m', [], '3H', 6.62, 6.14), ('s', [], '2H', 5.17, 5.17), ('s', [], '3H', 3.96, 3.96)] | 21 | 16 | 21 |
10.1039_d1sc05161j | COc1c(/C=C/NC(=O)OCc2ccco2)c2ccc(-c3ccccc3)cc2cc1 | 9 | 9 | [0.15105939 0.82031257 0.3032234 0.90468751] | [0.31730756 0.81562504 0.84725811 0.88593754] | 13C NMR | 150 MHz | CDCl3 | 154.2, 153.1, 149.5, 143.3, 140.8, 135.9, 131.5, 129.4, 128.8, 128.7, 128.2, 127.1, 126.1, 125.9, 124.2, 117.9, 113.3, 110.8, 110.6, 103.4, 58.9, 56.2 | null | [(154.2, None, None), (153.1, None, None), (149.5, None, None), (143.3, None, None), (140.8, None, None), (135.9, None, None), (131.5, None, None), (129.4, None, None), (128.8, None, None), (128.7, None, None), (128.2, None, None), (127.1, None, None), (126.1, None, None), (125.9, None, None), (124.2, None, None), (117... | 25 | 23 | 22 |
10.1039_d1sc05161j | O(c1ccc2c(/C=C/NC(=O)OCc3ccco3)c(OC)ccc2c1)C | 10 | 10 | [0.15105939 0.29199221 0.31426979 0.37714844] | [0.33056323 0.28769533 0.84725811 0.38535158] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 9.3 Hz, 1H), 7.60 (d, J = 9.0 Hz, 1H), 7.51-7.33 (m, 2H), 7.23 (d, J = 9.0 Hz, 1H), 7.13 (dd, J = 9.3, 2.7 Hz, 1H), 7.07 (d, J = 2.6 Hz, 1H), 6.71 (d, J = 10.8 Hz, 1H), 6.46 (d, J = 3.1 Hz, 1H), 6.36 (d, J = 14.8 Hz, 2H), 5.16 (s, 2H), 3.93 (s, 3H), 3.90 (s, 3H) | null | [('d', ['9.3Hz'], '1H', 7.98, 7.98), ('d', ['9.0Hz'], '1H', 7.6, 7.6), ('m', [], '2H', 7.51, 7.33), ('d', ['9.0Hz'], '1H', 7.23, 7.23), ('dd', ['9.3Hz', '2.7Hz'], '1H', 7.13, 7.13), ('d', ['2.6Hz'], '1H', 7.07, 7.07), ('d', ['10.8Hz'], '1H', 6.71, 6.71), ('d', ['3.1Hz'], '1H', 6.46, 6.46), ('d', ['14.8Hz'], '2H', 6.36,... | 19 | 14 | 19 |
10.1039_d1sc05161j | O(c1ccc2c(/C=C/NC(=O)OCc3ccco3)c(OC)ccc2c1)C | 10 | 10 | [0.15105939 0.29199221 0.31426979 0.37714844] | [0.33056323 0.28769533 0.84725811 0.38535158] | 13C NMR | 150 MHz | CDCl3 | 155.7, 153.1, 152.7, 149.4, 143.3, 130.1, 128.6, 127.6, 126.4, 125.2, 118.9, 118.3, 113.6, 110.7, 110.5, 106.1, 103.5, 58.8, 56.2, 55.1 | null | [(155.7, None, None), (153.1, None, None), (152.7, None, None), (149.4, None, None), (143.3, None, None), (130.1, None, None), (128.6, None, None), (127.6, None, None), (126.4, None, None), (125.2, None, None), (118.9, None, None), (118.3, None, None), (113.6, None, None), (110.7, None, None), (110.5, None, None), (106... | 20 | 20 | 20 |
10.1039_d1sc05161j | O(c1ccc2cc(Br)ccc2c1/C=C/NC(=O)OCc1ccco1)C | 10 | 10 | [0.15133554 0.65390631 0.30267108 0.73828132] | [0.31758373 0.64921878 0.85112439 0.74609382] | 1H NMR | 400 MHz | CDCl3 | 7.97-7.85 (m, 2H), 7.59 (d, J = 9.0 Hz, 1H), 7.46 (d, J = 11.5 Hz, 2H), 7.37 (dd, J = 14.4, 11.4 Hz, 1H), 7.28-7.23 (m, 1H), 6.78 (d, J = 10.6 Hz, 1H), 6.45 (d, J = 3.1 Hz, 1H), 6.39-6.13 (m, 2H), 5.15 (s, 2H), 3.93 (s, 3H) | null | [('m', [], '2H', 7.97, 7.85), ('d', ['9.0Hz'], '1H', 7.59, 7.59), ('d', ['11.5Hz'], '2H', 7.46, 7.46), ('dd', ['14.4Hz', '11.4Hz'], '1H', 7.37, 7.37), ('m', [], '1H', 7.28, 7.23), ('d', ['10.6Hz'], '1H', 6.78, 6.78), ('d', ['3.1Hz'], '1H', 6.45, 6.45), ('m', [], '2H', 6.39, 6.13), ('s', [], '2H', 5.15, 5.15), ('s', [],... | 16 | 13 | 16 |
10.1039_d1sc05161j | O(c1ccc2cc(Br)ccc2c1/C=C/NC(=O)OCc1ccco1)C | 10 | 10 | [0.15133554 0.65390631 0.30267108 0.73828132] | [0.31758373 0.64921878 0.85112439 0.74609382] | 13C NMR | 150 MHz | CDCl3 | 154.3, 153.0, 149.4, 143.4, 130.8, 130.2, 130.1, 129.5, 129.0, 126.9, 125.6, 118.3, 117.1, 113.8, 110.9, 110.6, 103.0, 59.0, 56.2 | null | [(154.3, None, None), (153.0, None, None), (149.4, None, None), (143.4, None, None), (130.8, None, None), (130.2, None, None), (130.1, None, None), (129.5, None, None), (129.0, None, None), (126.9, None, None), (125.6, None, None), (118.3, None, None), (117.1, None, None), (113.8, None, None), (110.9, None, None), (110... | 19 | 19 | 19 |
10.1039_d1sc05161j | O(c1ccc2ccc(Br)cc2c1/C=C/NC(=O)OCc1ccco1)C | 11 | 11 | [0.15105939 0.15332031 0.30294725 0.23515626] | [0.31703139 0.14882813 0.84946742 0.24726563] | 1H NMR | 400 MHz | CDCl3 | 8.16 (s, 1H), 7.64 (d, J = 9.0 Hz, 1H), 7.59 (d, J = 8.7 Hz, 1H), 7.50-7.32 (m, 3H), 7.24 (d, J = 9.6 Hz, 1H), 6.81 (d, J = 10.6 Hz, 1H), 6.45 (d, J = 2.8 Hz, 1H), 6.37 (s, 1H), 6.26 (d, J = 14.6 Hz, 1H), 5.16 (s, 2H), 3.94 (s, 3H) | null | [('s', [], '1H', 8.16, 8.16), ('d', ['9.0Hz'], '1H', 7.64, 7.64), ('d', ['8.7Hz'], '1H', 7.59, 7.59), ('m', [], '3H', 7.5, 7.32), ('d', ['9.6Hz'], '1H', 7.24, 7.24), ('d', ['10.6Hz'], '1H', 6.81, 6.81), ('d', ['2.8Hz'], '1H', 6.45, 6.45), ('s', [], '1H', 6.37, 6.37), ('d', ['14.6Hz'], '1H', 6.26, 6.26), ('s', [], '2H',... | 16 | 13 | 16 |
10.1039_d1sc05161j | O(c1ccc2ccc(Br)cc2c1/C=C/NC(=O)OCc1ccco1)C | 11 | 11 | [0.15105939 0.15332031 0.30294725 0.23515626] | [0.31703139 0.14882813 0.84946742 0.24726563] | 13C NMR | 150 MHz | CDCl3 | 154.7, 153.0, 149.4, 143.3, 133.6, 129.9, 129.1, 127.8, 127.4, 126.7, 125.9, 120.9, 117.2, 113.1, 110.8, 110.6, 102.7, 59.0, 56.1 | null | [(154.7, None, None), (153.0, None, None), (149.4, None, None), (143.3, None, None), (133.6, None, None), (129.9, None, None), (129.1, None, None), (127.8, None, None), (127.4, None, None), (126.7, None, None), (125.9, None, None), (120.9, None, None), (117.2, None, None), (113.1, None, None), (110.8, None, None), (110... | 19 | 19 | 19 |
10.1039_d1sc05161j | O(c1ccc2ccc(C)cc2c1/C=C/NC(=O)OCc1ccco1)C | 11 | 11 | [0.15078323 0.48671876 0.30488037 0.56796877] | [0.32144995 0.48281251 0.84725811 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 7.82 (s, 1H), 7.67 (d, J = 8.4 Hz, 2H), 7.53-7.31 (m, 2H), 7.18 (dd, J = 8.5, 3.5 Hz, 2H), 6.87 (d, J = 10.9 Hz, 1H), 6.47 (d, J = 3.2 Hz, 1H), 6.43-6.27 (m, 2H), 5.17 (s, 2H), 3.93 (s, 3H), 2.50 (s, 3H) | null | [('s', [], '1H', 7.82, 7.82), ('d', ['8.4Hz'], '2H', 7.67, 7.67), ('m', [], '2H', 7.53, 7.31), ('dd', ['8.5Hz', '3.5Hz'], '2H', 7.18, 7.18), ('d', ['10.9Hz'], '1H', 6.87, 6.87), ('d', ['3.2Hz'], '1H', 6.47, 6.47), ('m', [], '2H', 6.43, 6.27), ('s', [], '2H', 5.17, 5.17), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 2.5... | 19 | 14 | 19 |
10.1039_d1sc05161j | O(c1ccc2ccc(C)cc2c1/C=C/NC(=O)OCc1ccco1)C | 11 | 11 | [0.15078323 0.48671876 0.30488037 0.56796877] | [0.32144995 0.48281251 0.84725811 0.57968752] | 13C NMR | 150 MHz | CDCl3 | 154.2, 153.1, 149.5, 143.3, 136.0, 132.5, 128.4, 128.1, 127.6, 127.3, 125.6, 122.6, 117.1, 112.0, 110.7, 110.6, 103.5, 58.8, 56.1, 22.1 | null | [(154.2, None, None), (153.1, None, None), (149.5, None, None), (143.3, None, None), (136.0, None, None), (132.5, None, None), (128.4, None, None), (128.1, None, None), (127.6, None, None), (127.3, None, None), (125.6, None, None), (122.6, None, None), (117.1, None, None), (112.0, None, None), (110.7, None, None), (110... | 20 | 20 | 20 |
10.1039_d1sc05161j | c1(-c2ccc3ccc(OC)c(/C=C/NC(=O)OCc4ccco4)c3c2)ccccc1 | 11 | 11 | [0.15078323 0.82031257 0.3032234 0.90156254] | [0.31813604 0.81562504 0.84836274 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 8.21 (s, 1H), 7.83 (d, J = 8.5 Hz, 1H), 7.76-7.65 (m, 3H), 7.58 (dd, J = 8.5, 1.3 Hz, 1H), 7.52-7.32 (m, 5H), 7.25 (s, 1H), 6.77 (d, J = 10.9 Hz, 1H), 6.54-6.24 (m, 3H), 5.15 (s, 2H), 3.96 (s, 3H) | null | [('s', [], '1H', 8.21, 8.21), ('d', ['8.5Hz'], '1H', 7.83, 7.83), ('m', [], '3H', 7.76, 7.65), ('dd', ['8.5Hz', '1.3Hz'], '1H', 7.58, 7.58), ('m', [], '5H', 7.52, 7.32), ('s', [], '1H', 7.25, 7.25), ('d', ['10.9Hz'], '1H', 6.77, 6.77), ('m', [], '3H', 6.54, 6.24), ('s', [], '2H', 5.15, 5.15), ('s', [], '3H', 3.96, 3.96... | 21 | 16 | 21 |
10.1039_d1sc05161j | c1(-c2ccc3ccc(OC)c(/C=C/NC(=O)OCc4ccco4)c3c2)ccccc1 | 11 | 11 | [0.15078323 0.82031257 0.3032234 0.90156254] | [0.31813604 0.81562504 0.84836274 0.88593754] | 13C NMR | 150 MHz | CDCl3 | 154.5, 153.0, 149.5, 143.3, 141.6, 139.1, 132.6, 128.9, 128.8, 128.2, 127.6, 127.5, 127.3, 123.3, 121.7, 118.1, 113.0, 110.8, 110.6, 103.2, 58.9, 56.2 | null | [(154.5, None, None), (153.0, None, None), (149.5, None, None), (143.3, None, None), (141.6, None, None), (139.1, None, None), (132.6, None, None), (128.9, None, None), (128.8, None, None), (128.2, None, None), (127.6, None, None), (127.5, None, None), (127.3, None, None), (123.3, None, None), (121.7, None, None), (118... | 25 | 23 | 22 |
10.1039_d1sc05161j | O(c1ccc2ccc(OC)c(/C=C/NC(=O)OCc3ccco3)c2c1)C | 12 | 12 | [0.15078323 0.3199219 0.31426979 0.40156251] | [0.33028706 0.31562501 0.84725811 0.41328126] | 1H NMR | 400 MHz | CDCl3 | 7.65 (t, J = 9.4 Hz, 2H), 7.52-7.29 (m, 3H), 7.11 (d, J = 8.8 Hz, 1H), 7.01 (d, J = 8.0 Hz, 1H), 6.77 (d, J = 10.1 Hz, 1H), 6.46 (s, 1H), 6.38 (s, 1H), 6.30 (d, J = 14.6 Hz, 1H), 5.16 (s, 2H), 3.94 (s, 3H), 3.91 (s, 3H) | null | [('t', ['9.4Hz'], '2H', 7.65, 7.65), ('m', [], '3H', 7.52, 7.29), ('d', ['8.8Hz'], '1H', 7.11, 7.11), ('d', ['8.0Hz'], '1H', 7.01, 7.01), ('d', ['10.1Hz'], '1H', 6.77, 6.77), ('s', [], '1H', 6.46, 6.46), ('s', [], '1H', 6.38, 6.38), ('d', ['14.6Hz'], '1H', 6.3, 6.3), ('s', [], '2H', 5.16, 5.16), ('s', [], '3H', 3.94, 3... | 19 | 14 | 19 |
10.1039_d1sc05161j | O(c1ccc2ccc(OC)c(/C=C/NC(=O)OCc3ccco3)c2c1)C | 12 | 12 | [0.15078323 0.3199219 0.31426979 0.40156251] | [0.33028706 0.31562501 0.84725811 0.41328126] | 13C NMR | 150 MHz | CDCl3 | 158.2, 154.8, 153.0, 149.5, 143.3, 133.7, 129.9, 128.3, 127.8, 124.6, 116.8, 116.0, 110.8, 110.6, 110.3, 103.7, 102.3, 58.9, 56.1, 55.2 | null | [(158.2, None, None), (154.8, None, None), (153.0, None, None), (149.5, None, None), (143.3, None, None), (133.7, None, None), (129.9, None, None), (128.3, None, None), (127.8, None, None), (124.6, None, None), (116.8, None, None), (116.0, None, None), (110.8, None, None), (110.6, None, None), (110.3, None, None), (103... | 20 | 20 | 20 |
10.1039_d1sc05161j | COc1c(C)cc2ccccc2c1/C=C/NC(=O)OCc1ccco1 | 12 | 12 | [0.14995474 0.65390631 0.27643591 0.73828132] | [0.2902439 0.64921878 0.84725811 0.74609382] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 7.3 Hz, 1H), 7.76-7.67 (m, 1H), 7.54 (s, 1H), 7.46 (s, 1H), 7.43-7.28 (m, 3H), 6.94 (d, J = 10.6 Hz, 1H), 6.47 (d, J = 3.2 Hz, 1H), 6.37 (d, J = 14.7 Hz, 2H), 5.18 (s, 2H), 3.75 (s, 3H), 2.45 (s, 3H) | null | [('d', ['7.3Hz'], '1H', 8.07, 8.07), ('m', [], '1H', 7.76, 7.67), ('s', [], '1H', 7.54, 7.54), ('s', [], '1H', 7.46, 7.46), ('m', [], '3H', 7.43, 7.28), ('d', ['10.6Hz'], '1H', 6.94, 6.94), ('d', ['3.2Hz'], '1H', 6.47, 6.47), ('d', ['14.7Hz'], '2H', 6.37, 6.37), ('s', [], '2H', 5.18, 5.18), ('s', [], '3H', 3.75, 3.75),... | 19 | 14 | 19 |
10.1039_d1sc05161j | COc1c(C)cc2ccccc2c1/C=C/NC(=O)OCc1ccco1 | 12 | 12 | [0.14995474 0.65390631 0.27643591 0.73828132] | [0.2902439 0.64921878 0.84725811 0.74609382] | 13C NMR | 150 MHz | CDCl3 | 154.6, 153.1, 149.4, 143.4, 131.3, 131.1, 131.0, 128.7, 128.3, 127.5, 125.3, 124.7, 124.2, 123.8, 110.8, 110.6, 103.5, 59.7, 58.9, 16.9 | null | [(154.6, None, None), (153.1, None, None), (149.4, None, None), (143.4, None, None), (131.3, None, None), (131.1, None, None), (131.0, None, None), (128.7, None, None), (128.3, None, None), (127.5, None, None), (125.3, None, None), (124.7, None, None), (124.2, None, None), (123.8, None, None), (110.8, None, None), (110... | 20 | 20 | 20 |
10.1039_d1sc05161j | O(c1cc2ccccc2c(/C=C/NC(=O)OCc2ccco2)c1OC)C | 13 | 13 | [0.14995474 0.12578126 0.27560743 0.21035158] | [0.28527302 0.12148438 0.84836274 0.21914064] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 8.0 Hz, 1H), 7.69 (d, J = 7.7 Hz, 1H), 7.45 (s, 1H), 7.36 (dt, J = 15.3, 6.6 Hz, 3H), 7.07 (s, 1H), 6.84 (d, J = 10.5 Hz, 1H), 6.46 (d, J = 2.7 Hz, 1H), 6.43-6.21 (m, 2H), 5.17 (s, 2H), 3.97 (s, 3H), 3.84 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.01, 8.01), ('d', ['7.7Hz'], '1H', 7.69, 7.69), ('s', [], '1H', 7.45, 7.45), ('dt', ['15.3Hz', '6.6Hz'], '3H', 7.36, 7.36), ('s', [], '1H', 7.07, 7.07), ('d', ['10.5Hz'], '1H', 6.84, 6.84), ('d', ['2.7Hz'], '1H', 6.46, 6.46), ('m', [], '2H', 6.43, 6.21), ('s', [], '2H', 5.17, 5.17), ('s', [], '... | 19 | 14 | 19 |
10.1039_d1sc05161j | O(c1cc2ccccc2c(/C=C/NC(=O)OCc2ccco2)c1OC)C | 13 | 13 | [0.14995474 0.12578126 0.27560743 0.21035158] | [0.28527302 0.12148438 0.84836274 0.21914064] | 13C NMR | 150 MHz | CDCl3 | 153.0, 152.0, 149.4, 146.5, 143.4, 131.5, 129.0, 127.4, 127.0, 125.2, 125.1, 124.3, 124.0, 110.8, 110.6, 106.0, 103.0, 60.3, 59.0, 55.6 | null | [(153.0, None, None), (152.0, None, None), (149.4, None, None), (146.5, None, None), (143.4, None, None), (131.5, None, None), (129.0, None, None), (127.4, None, None), (127.0, None, None), (125.2, None, None), (125.1, None, None), (124.3, None, None), (124.0, None, None), (110.8, None, None), (110.6, None, None), (106... | 20 | 20 | 20 |
10.1039_d1sc05161j | COc1cccc(C)c1/C=C/NC(=O)OCc1ccco1 | 13 | 13 | [0.15105939 0.43125002 0.27477897 0.51250003] | [0.28831078 0.42656253 0.84836274 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.34 (m, 2H), 7.04 (t, J = 7.9 Hz, 1H), 6.76 (dd, J = 15.1, 7.9 Hz, 2H), 6.56 (d, J = 10.3 Hz, 1H), 6.45 (d, J = 3.2 Hz, 1H), 6.41-6.34 (m, 1H), 6.00 (d, J = 14.6 Hz, 1H), 5.14 (s, 2H), 3.84 (s, 3H), 2.32 (s, 3H) | null | [('m', [], '2H', 7.47, 7.34), ('t', ['7.9Hz'], '1H', 7.04, 7.04), ('dd', ['15.1Hz', '7.9Hz'], '2H', 6.76, 6.76), ('d', ['10.3Hz'], '1H', 6.56, 6.56), ('d', ['3.2Hz'], '1H', 6.45, 6.45), ('m', [], '1H', 6.41, 6.34), ('d', ['14.6Hz'], '1H', 6.0, 6.0), ('s', [], '2H', 5.14, 5.14), ('s', [], '3H', 3.84, 3.84), ('s', [], '3... | 17 | 12 | 17 |
10.1039_d1sc05161j | COc1cccc(C)c1/C=C/NC(=O)OCc1ccco1 | 13 | 13 | [0.15105939 0.43125002 0.27477897 0.51250003] | [0.28831078 0.42656253 0.84836274 0.52421878] | 13C NMR | 150 MHz | CDCl3 | 157.1, 153.0, 149.5, 143.3, 136.7, 127.7, 126.4, 123.2, 122.9, 110.7, 110.6, 108.3, 104.9, 58.9, 55.4, 21.0 | null | [(157.1, None, None), (153.0, None, None), (149.5, None, None), (143.3, None, None), (136.7, None, None), (127.7, None, None), (126.4, None, None), (123.2, None, None), (122.9, None, None), (110.7, None, None), (110.6, None, None), (108.3, None, None), (104.9, None, None), (58.9, None, None), (55.4, None, None), (21.0,... | 16 | 16 | 16 |
10.1039_d1sc05161j | O(c1cc(C)c(/C=C/NC(=O)OCc2ccco2)c(OC)c1)C | 13 | 13 | [0.15105939 0.73671876 0.27505511 0.83515629] | [0.2902439 0.73281251 0.84725811 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 1.7 Hz, 1H), 7.33-7.18 (m, 1H), 6.53 (d, J = 10.2 Hz, 1H), 6.43 (d, J = 3.2 Hz, 1H), 6.36 (dd, J = 3.2, 1.9 Hz, 1H), 6.33 (s, 2H), 5.93 (d, J = 14.6 Hz, 1H), 5.12 (s, 2H), 3.81 (s, 3H), 3.78 (s, 3H), 2.29 (s, 3H) | null | [('d', ['1.7Hz'], '1H', 7.42, 7.42), ('m', [], '1H', 7.33, 7.18), ('d', ['10.2Hz'], '1H', 6.53, 6.53), ('d', ['3.2Hz'], '1H', 6.43, 6.43), ('dd', ['3.2Hz', '1.9Hz'], '1H', 6.36, 6.36), ('s', [], '2H', 6.33, 6.33), ('d', ['14.6Hz'], '1H', 5.93, 5.93), ('s', [], '2H', 5.12, 5.12), ('s', [], '3H', 3.81, 3.81), ('s', [], '... | 19 | 12 | 19 |
10.1039_d1sc05161j | O(c1cc(C)c(/C=C/NC(=O)OCc2ccco2)c(OC)c1)C | 13 | 13 | [0.15105939 0.73671876 0.27505511 0.83515629] | [0.2902439 0.73281251 0.84725811 0.83046876] | 13C NMR | 150 MHz | CDCl3 | 158.3, 153.1, 149.6, 143.3, 137.4, 126.1, 116.2, 110.7, 110.6, 107.0, 104.9, 96.3, 58.8, 55.4, 55.2, 21.4 | null | [(158.3, None, None), (153.1, None, None), (149.6, None, None), (143.3, None, None), (137.4, None, None), (126.1, None, None), (116.2, None, None), (110.7, None, None), (110.6, None, None), (107.0, None, None), (104.9, None, None), (96.3, None, None), (58.8, None, None), (55.4, None, None), (55.2, None, None), (21.4, N... | 17 | 17 | 16 |
10.1039_d1sc05161j | O(c1ccc2c(c1/C=C/NC(=O)OCc1ccco1)CCCC2)C | 14 | 14 | [0.14940243 0.23671876 0.27560743 0.31796877] | [0.2916247 0.23281251 0.84725811 0.32968752] | 1H NMR | 400 MHz | CDCl3 | 7.44 (s, 1H), 7.32 (dd, J = 14.3, 11.4 Hz, 1H), 6.90 (d, J = 8.4 Hz, 1H), 6.71 (d, J = 8.4 Hz, 1H), 6.58 (d, J = 10.6 Hz, 1H), 6.45 (d, J = 3.1 Hz, 1H), 6.41-6.34 (m, 1H), 5.96 (d, J = 14.6 Hz, 1H), 5.13 (s, 2H), 3.82 (s, 3H), 2.70 (dt, J = 12.6, 6.2 Hz, 4H), 1.84-1.66 (m, 4H) | null | [('s', [], '1H', 7.44, 7.44), ('dd', ['14.3Hz', '11.4Hz'], '1H', 7.32, 7.32), ('d', ['8.4Hz'], '1H', 6.9, 6.9), ('d', ['8.4Hz'], '1H', 6.71, 6.71), ('d', ['10.6Hz'], '1H', 6.58, 6.58), ('d', ['3.1Hz'], '1H', 6.45, 6.45), ('m', [], '1H', 6.41, 6.34), ('d', ['14.6Hz'], '1H', 5.96, 5.96), ('s', [], '2H', 5.13, 5.13), ('s'... | 21 | 14 | 21 |
10.1039_d1sc05161j | O(c1ccc2c(c1/C=C/NC(=O)OCc1ccco1)CCCC2)C | 14 | 14 | [0.14940243 0.23671876 0.27560743 0.31796877] | [0.2916247 0.23281251 0.84725811 0.32968752] | 13C NMR | 150 MHz | CDCl3 | 155.0, 153.0, 149.5, 143.3, 135.5, 129.6, 127.8, 127.6, 122.8, 110.7, 110.6, 108.4, 104.4, 58.8, 55.4, 29.5, 28.0, 23.5, 22.7 | null | [(155.0, None, None), (153.0, None, None), (149.5, None, None), (143.3, None, None), (135.5, None, None), (129.6, None, None), (127.8, None, None), (127.6, None, None), (122.8, None, None), (110.7, None, None), (110.6, None, None), (108.4, None, None), (104.4, None, None), (58.8, None, None), (55.4, None, None), (29.5,... | 19 | 19 | 19 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1ccccc1 | 14 | 14 | [0.14940243 0.56875001 0.31040356 0.61250004] | [0.13973684 0.56562504 0.84836274 0.71875007] | 1H NMR | 400 MHz | CDCl3 | 8.65 (s, 1H), 8.18-8.10 (m, 2H), 8.08-7.98 (m, 2H), 7.93 (dd, J = 8.3, 4.1 Hz, 2H), 7.70-7.58 (m, 3H), 7.54 (t, J = 7.7 Hz, 2H) | null | [('s', [], '1H', 8.65, 8.65), ('m', [], '2H', 8.18, 8.1), ('m', [], '2H', 8.08, 7.98), ('dd', ['8.3Hz', '4.1Hz'], '2H', 7.93, 7.93), ('m', [], '3H', 7.7, 7.58), ('t', ['7.7Hz'], '2H', 7.54, 7.54)] | 12 | 10 | 12 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1ccccc1 | 14 | 14 | [0.14940243 0.56875001 0.31040356 0.61250004] | [0.13973684 0.56562504 0.84836274 0.71875007] | 13C NMR | 150 MHz | CDCl3 | 181.9, 149.8, 135.9, 134.5, 133.2, 132.0, 131.1, 130.6, 129.9, 129.5, 128.9, 128.8, 128.0, 127.2, 115.4 | null | [(181.9, None, None), (149.8, None, None), (135.9, None, None), (134.5, None, None), (133.2, None, None), (132.0, None, None), (131.1, None, None), (130.6, None, None), (129.9, None, None), (129.5, None, None), (128.9, None, None), (128.8, None, None), (128.0, None, None), (127.2, None, None), (115.4, None, None)] | 17 | 15 | 15 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1ccc(Cl)cc1 | 14 | 14 | [0.14967859 0.79218754 0.33249634 0.83906254] | [0.34906593 0.78750001 0.85057205 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 8.65 (s, 1H), 8.07 (t, J = 9.4 Hz, 3H), 7.99 (d, J = 8.6 Hz, 1H), 7.92 (d, J = 9.0 Hz, 2H), 7.68-7.57 (m, 2H), 7.50 (d, J = 8.3 Hz, 2H) | null | [('s', [], '1H', 8.65, 8.65), ('t', ['9.4Hz'], '3H', 8.07, 8.07), ('d', ['8.6Hz'], '1H', 7.99, 7.99), ('d', ['9.0Hz'], '2H', 7.92, 7.92), ('m', [], '2H', 7.68, 7.57), ('d', ['8.3Hz'], '2H', 7.5, 7.5)] | 11 | 9 | 11 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1ccc(Cl)cc1 | 14 | 14 | [0.14967859 0.79218754 0.33249634 0.83906254] | [0.34906593 0.78750001 0.85057205 0.85781251] | 13C NMR | 150 MHz | CDCl3 | 180.5, 149.7, 141.1, 135.9, 133.1, 132.5, 131.9, 129.9, 129.6, 129.5, 129.2, 129.1, 128.0, 127.3, 115.2 | null | [(180.5, None, None), (149.7, None, None), (141.1, None, None), (135.9, None, None), (133.1, None, None), (132.5, None, None), (131.9, None, None), (129.9, None, None), (129.6, None, None), (129.5, None, None), (129.2, None, None), (129.1, None, None), (128.0, None, None), (127.3, None, None), (115.2, None, None)] | 17 | 15 | 15 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1ccc(Br)cc1 | 15 | 15 | [0.14995474 0.23671876 0.33470563 0.28281252] | [0.34906593 0.23281251 0.84946742 0.30156251] | 1H NMR | 400 MHz | CDCl3 | 8.65 (d, J = 1.3 Hz, 1H), 8.06 (d, J = 7.8 Hz, 1H), 8.03-7.96 (m, 3H), 7.93 (d, J = 9.2 Hz, 2H), 7.73-7.56 (m, 4H) | null | [('d', ['1.3Hz'], '1H', 8.65, 8.65), ('d', ['7.8Hz'], '1H', 8.06, 8.06), ('m', [], '3H', 8.03, 7.96), ('d', ['9.2Hz'], '2H', 7.93, 7.93), ('m', [], '4H', 7.73, 7.56)] | 11 | 9 | 11 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1ccc(Br)cc1 | 15 | 15 | [0.14995474 0.23671876 0.33470563 0.28281252] | [0.34906593 0.23281251 0.84946742 0.30156251] | 13C NMR | 150 MHz | CDCl3 | 180.8, 149.8, 136.0, 133.1, 132.5, 132.3, 132.0, 130.1, 130.0, 129.6, 129.1, 128.1, 127.3, 115.2 | null | [(180.8, None, None), (149.8, None, None), (136.0, None, None), (133.1, None, None), (132.5, None, None), (132.3, None, None), (132.0, None, None), (130.1, None, None), (130.0, None, None), (129.6, None, None), (129.1, None, None), (128.1, None, None), (127.3, None, None), (115.2, None, None)] | 17 | 15 | 14 |
10.1039_d1sc05161j | Cc1ccc(C(=O)N=Nc2ccc3ccccc3c2)cc1 | 15 | 15 | [0.14995474 0.51445315 0.33663874 0.56054691] | [0.34823744 0.51015626 0.85167668 0.57890628] | 1H NMR | 400 MHz | CDCl3 | 8.64 (d, J = 1.5 Hz, 1H), 8.08-7.98 (m, 4H), 7.93 (dd, J = 8.4, 3.9 Hz, 2H), 7.67-7.57 (m, 2H), 7.33 (d, J = 8.0 Hz, 2H), 2.46 (s, 3H) | null | [('d', ['1.5Hz'], '1H', 8.64, 8.64), ('m', [], '4H', 8.08, 7.98), ('dd', ['8.4Hz', '3.9Hz'], '2H', 7.93, 7.93), ('m', [], '2H', 7.67, 7.57), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('s', [], '3H', 2.46, 2.46)] | 14 | 10 | 14 |
10.1039_d1sc05161j | Cc1ccc(C(=O)N=Nc2ccc3ccccc3c2)cc1 | 15 | 15 | [0.14995474 0.51445315 0.33663874 0.56054691] | [0.34823744 0.51015626 0.85167668 0.57890628] | 13C NMR | 150 MHz | CDCl3 | 181.8, 149.8, 145.6, 135.8, 133.2, 131.8, 130.7, 129.8, 129.6, 129.4, 128.8, 128.4, 128.0, 127.2, 115.5, 21.9 | null | [(181.8, None, None), (149.8, None, None), (145.6, None, None), (135.8, None, None), (133.2, None, None), (131.8, None, None), (130.7, None, None), (129.8, None, None), (129.6, None, None), (129.4, None, None), (128.8, None, None), (128.4, None, None), (128.0, None, None), (127.2, None, None), (115.5, None, None), (21.... | 18 | 16 | 16 |
10.1039_d1sc05161j | COc1ccc(C(=O)N=Nc2ccc3ccccc3c2)cc1 | 15 | 15 | [0.14995474 0.79218754 0.34740898 0.83906254] | [0.3623216 0.78828129 0.84725811 0.85703131] | 1H NMR | 400 MHz | CDCl3 | 8.64 (s, 1H), 8.14-8.08 (m, 2H), 8.05 (d, J = 7.8 Hz, 1H), 8.01 (dd, J = 9.0, 1.8 Hz, 1H), 7.97-7.90 (m, 2H), 7.68-7.57 (m, 2H), 7.01 (d, J = 8.9 Hz, 2H), 3.90 (s, 3H) | null | [('s', [], '1H', 8.64, 8.64), ('m', [], '2H', 8.14, 8.08), ('d', ['7.8Hz'], '1H', 8.05, 8.05), ('dd', ['9.0Hz', '1.8Hz'], '1H', 8.01, 8.01), ('m', [], '2H', 7.97, 7.9), ('m', [], '2H', 7.68, 7.57), ('d', ['8.9Hz'], '2H', 7.01, 7.01), ('s', [], '3H', 3.9, 3.9)] | 14 | 10 | 14 |
10.1039_d1sc05161j | COc1ccc(C(=O)N=Nc2ccc3ccccc3c2)cc1 | 15 | 15 | [0.14995474 0.79218754 0.34740898 0.83906254] | [0.3623216 0.78828129 0.84725811 0.85703131] | 13C NMR | 150 MHz | CDCl3 | 180.9, 164.6, 149.8, 135.8, 133.2, 133.0, 131.7, 129.9, 129.4, 128.8, 128.0, 127.2, 123.8, 115.5, 114.2, 55.6 | null | [(180.9, None, None), (164.6, None, None), (149.8, None, None), (135.8, None, None), (133.2, None, None), (133.0, None, None), (131.7, None, None), (129.9, None, None), (129.4, None, None), (128.8, None, None), (128.0, None, None), (127.2, None, None), (123.8, None, None), (115.5, None, None), (114.2, None, None), (55.... | 18 | 16 | 16 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1cccc(Br)c1 | 16 | 16 | [0.14940243 0.20781251 0.33387714 0.25156252] | [0.34961824 0.2046875 0.84891508 0.27421876] | 1H NMR | 400 MHz | CDCl3 | 8.67 (s, 1H), 8.28 (t, J = 1.6 Hz, 1H), 8.07 (d, J = 7.8 Hz, 2H), 8.02-7.91 (m, 3H), 7.82-7.76 (m, 1H), 7.69-7.58 (m, 2H), 7.42 (t, J = 7.9 Hz, 1H) | null | [('s', [], '1H', 8.67, 8.67), ('t', ['1.6Hz'], '1H', 8.28, 8.28), ('d', ['7.8Hz'], '2H', 8.07, 8.07), ('m', [], '3H', 8.02, 7.91), ('m', [], '1H', 7.82, 7.76), ('m', [], '2H', 7.69, 7.58), ('t', ['7.9Hz'], '1H', 7.42, 7.42)] | 11 | 11 | 11 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1cccc(Br)c1 | 16 | 16 | [0.14940243 0.20781251 0.33387714 0.25156252] | [0.34961824 0.2046875 0.84891508 0.27421876] | 13C NMR | 150 MHz | CDCl3 | 180.2, 149.8, 137.3, 136.1, 133.4, 133.2, 132.6, 130.4, 130.0, 129.6, 129.1, 129.1, 128.1, 127.3, 123.0, 115.3 | null | [(180.2, None, None), (149.8, None, None), (137.3, None, None), (136.1, None, None), (133.4, None, None), (133.2, None, None), (132.6, None, None), (130.4, None, None), (130.0, None, None), (129.6, None, None), (129.1, None, None), (129.1, None, None), (128.1, None, None), (127.3, None, None), (123.0, None, None), (115... | 17 | 17 | 16 |
10.1039_d1sc05161j | Cc1cccc(C(=O)N=Nc2ccc3ccccc3c2)c1 | 16 | 16 | [0.14995474 0.48515628 0.33663874 0.52890627] | [0.34050499 0.48281251 0.84836274 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 8.65 (d, J = 1.5 Hz, 1H), 8.06 (d, J = 7.8 Hz, 1H), 8.02 (dd, J = 8.9, 1.9 Hz, 1H), 7.98-7.89 (m, 4H), 7.68-7.57 (m, 2H), 7.48 (d, J = 7.6 Hz, 1H), 7.45-7.39 (m, 1H), 2.44 (s, 3H) | null | [('d', ['1.5Hz'], '1H', 8.65, 8.65), ('d', ['7.8Hz'], '1H', 8.06, 8.06), ('dd', ['8.9Hz', '1.9Hz'], '1H', 8.02, 8.02), ('m', [], '4H', 7.98, 7.89), ('m', [], '2H', 7.68, 7.57), ('d', ['7.6Hz'], '1H', 7.48, 7.48), ('m', [], '1H', 7.45, 7.39), ('s', [], '3H', 2.44, 2.44)] | 14 | 12 | 14 |
10.1039_d1sc05161j | Cc1cccc(C(=O)N=Nc2ccc3ccccc3c2)c1 | 16 | 16 | [0.14995474 0.48515628 0.33663874 0.52890627] | [0.34050499 0.48281251 0.84836274 0.55156253] | 13C NMR | 150 MHz | CDCl3 | 182.2, 149.7, 138.8, 135.8, 135.3, 133.2, 131.8, 131.0, 130.9, 129.9, 129.5, 128.8, 128.7, 128.0, 127.8, 127.2, 115.4, 21.3 | null | [(182.2, None, None), (149.7, None, None), (138.8, None, None), (135.8, None, None), (135.3, None, None), (133.2, None, None), (131.8, None, None), (131.0, None, None), (130.9, None, None), (129.9, None, None), (129.5, None, None), (128.8, None, None), (128.7, None, None), (128.0, None, None), (127.8, None, None), (127... | 18 | 18 | 18 |
10.1039_d1sc05161j | O=C(N=Nc1ccc2ccccc2c1)c1ccccc1Cl | 16 | 16 | [0.14940243 0.79140626 0.31095588 0.83515629] | [0.31150819 0.78828129 0.84836274 0.85703131] | 1H NMR | 400 MHz | CDCl3 | 8.61 (d, J = 1.2 Hz, 1H), 8.06 (s, 1H), 8.04 (s, 1H), 7.99 (dd, J = 9.0, 1.9 Hz, 1H), 7.94-7.90 (m, 2H), 7.67-7.51 (m, 4H), 7.46-7.40 (m, 1H) | null | [('d', ['1.2Hz'], '1H', 8.61, 8.61), ('s', [], '1H', 8.06, 8.06), ('s', [], '1H', 8.04, 8.04), ('dd', ['9.0Hz', '1.9Hz'], '1H', 7.99, 7.99), ('m', [], '2H', 7.94, 7.9), ('m', [], '4H', 7.67, 7.51), ('m', [], '1H', 7.46, 7.4)] | 11 | 11 | 11 |
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