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.201309650 | c1(-c2ccc(O)c(C(=C)c3ccccc3)c2)ccccc1 | 10 | 10 | [0.17204752 0.10410157 0.30156646 0.18261721] | [0.33884802 0.0888672 0.84946742 0.19570314] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.49 (m, 3H), 7.43-7.24 (m, 9H), 7.02 (d, J = 8.4 Hz, 1H), 5.91 (d, J = 0.6 Hz, 1H), 5.47 (d, J = 0.6 Hz, 1H), 5.21 (s, 1H) | null | [('m', [], '3H', 7.54, 7.49), ('m', [], '9H', 7.43, 7.24), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('d', ['0.6Hz'], '1H', 5.91, 5.91), ('d', ['0.6Hz'], '1H', 5.47, 5.47), ('s', [], '1H', 5.21, 5.21)] | 16 | 11 | 16 |
10.1002_anie.201309650 | c1(-c2ccc(O)c(C(=C)c3ccccc3)c2)ccccc1 | 10 | 10 | [0.17204752 0.10410157 0.30156646 0.18261721] | [0.33884802 0.0888672 0.84946742 0.19570314] | 13C NMR | 400 MHz | CDCl3 | 152.71, 145.21, 140.54, 139.24, 133.64, 128.99, 128.74, 128.69, 128.11, 127.86, 127.06, 126.73, 126.70, 116.89, 116.25 | null | [(152.71, None, None), (145.21, None, None), (140.54, None, None), (139.24, None, None), (133.64, None, None), (128.99, None, None), (128.74, None, None), (128.69, None, None), (128.11, None, None), (127.86, None, None), (127.06, None, None), (126.73, None, None), (126.7, None, None), (116.89, None, None), (116.25, Non... | 20 | 16 | 15 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1cc(F)ccc1O | 10 | 10 | [0.17232369 0.32578127 0.30156646 0.40351563] | [0.34022882 0.31132815 0.84946742 0.41835939] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.33 (m, 5H), 6.98-6.93 (m, 1H), 6.90-6.85 (m, 2H), 5.88 (d, J = 0.9 Hz, 1H), 5.43 (d, J = 0.9 Hz, 1H), 4.98 (s, 1H) | null | [('m', [], '5H', 7.37, 7.33), ('m', [], '1H', 6.98, 6.93), ('m', [], '2H', 6.9, 6.85), ('d', ['0.9Hz'], '1H', 5.88, 5.88), ('d', ['0.9Hz'], '1H', 5.43, 5.43), ('s', [], '1H', 4.98, 4.98)] | 11 | 8 | 11 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1cc(F)ccc1O | 10 | 10 | [0.17232369 0.32578127 0.30156646 0.40351563] | [0.34022882 0.31132815 0.84946742 0.41835939] | 13C NMR | 400 MHz | CDCl3 | 156.75 (d, JCF = 238.5 Hz), 149.19 (d, JCF = 2.0 Hz), 144.58, 138.74, 128.84, 128.82, 126.99, 117.31, 116.79 (d, JCF = 8.1 Hz), 116.49 (d, JCF = 23.3 Hz), 116.04, 115.81 | null | [(156.75, 'd', 238.5), (149.19, 'd', 2.0), (144.58, None, None), (138.74, None, None), (128.84, None, None), (128.82, None, None), (126.99, None, None), (117.31, None, None), (116.79, 'd', 8.1), (116.49, 'd', 23.3), (116.04, None, None), (115.81, None, None)] | 14 | 12 | 12 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1ccc(Br)cc1O | 10 | 10 | [0.16459122 0.52578126 0.32807778 0.58828126] | [0.36480703 0.5152344 0.85057205 0.6042969 ] | 1H NMR | 400 MHz | CDCl3 | 7.34 (s, 5H), 7.13 (d, J = 1.9 Hz, 1H), 7.07 (dd, J = 8.1 Hz, 1.9 Hz, 1H), 7.00 (d, J = 8.1 Hz, 1H), 5.87 (d, J = 0.8 Hz, 1H), 5.41 (d, J = 0.8 Hz, 1H), 5.22 (s, 1H) | null | [('s', [], '5H', 7.34, 7.34), ('d', ['1.9Hz'], '1H', 7.13, 7.13), ('dd', ['8.1Hz', '1.9Hz'], '1H', 7.07, 7.07), ('d', ['8.1Hz'], '1H', 7.0, 7.0), ('d', ['0.8Hz'], '1H', 5.87, 5.87), ('d', ['0.8Hz'], '1H', 5.41, 5.41), ('s', [], '1H', 5.22, 5.22)] | 11 | 8 | 11 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1ccc(Br)cc1O | 10 | 10 | [0.16459122 0.52578126 0.32807778 0.58828126] | [0.36480703 0.5152344 0.85057205 0.6042969 ] | 13C NMR | 400 MHz | CDCl3 | 153.90, 144.41, 138.84, 131.50, 128.85, 128.80, 127.01, 126.61, 123.69, 122.50, 119.17, 117.07 | null | [(153.9, None, None), (144.41, None, None), (138.84, None, None), (131.5, None, None), (128.85, None, None), (128.8, None, None), (127.01, None, None), (126.61, None, None), (123.69, None, None), (122.5, None, None), (119.17, None, None), (117.07, None, None)] | 14 | 12 | 12 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1c(O)cccc1Br | 10 | 10 | [0.16900977 0.74843751 0.299081 0.81093751] | [0.33581025 0.73750004 0.84725811 0.82578131] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.31 (m, 5H), 7.20-7.18 (m, 1H), 7.13 (t, J = 8.0 Hz, 1H), 6.97 (dd, J = 8.1 Hz, 1.0 Hz, 1H), 6.16 (s, 1H), 5.45 (s, 1H), 5.42 (s, 1H) | null | [('m', [], '5H', 7.35, 7.31), ('m', [], '1H', 7.2, 7.18), ('t', ['8.0Hz'], '1H', 7.13, 7.13), ('dd', ['8.1Hz', '1.0Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 6.16, 6.16), ('s', [], '1H', 5.45, 5.45), ('s', [], '1H', 5.42, 5.42)] | 11 | 8 | 11 |
10.1002_anie.201309650 | C=C(c1ccccc1)c1c(O)cccc1Br | 10 | 10 | [0.16900977 0.74843751 0.299081 0.81093751] | [0.33581025 0.73750004 0.84725811 0.82578131] | 13C NMR | 400 MHz | CDCl3 | 154.01, 143.41, 137.57, 129.98, 128.70, 128.61, 126.19, 124.71, 123.58, 118.47, 114.40, 102.95 | null | [(154.01, None, None), (143.41, None, None), (137.57, None, None), (129.98, None, None), (128.7, None, None), (128.61, None, None), (126.19, None, None), (124.71, None, None), (123.58, None, None), (118.47, None, None), (114.4, None, None), (102.95, None, None)] | 14 | 12 | 12 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1ccccc1O | 11 | 11 | [0.16928593 0.13886719 0.28444456 0.19589844] | [0.32476386 0.12636719 0.85057205 0.21445313] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.22 (m, 1H), 7.12 (t, J = 7.6 Hz, 1H), 7.01-6.99 (m, 1H), 6.96-6.90 (m, 2H), 6.05 (br s, 1H), 3.77 (s, 3H), 2.08 (quint, J = 7.6 Hz, 2H), 1.02 (t, J = 7.5 Hz, 3H) | null | [('m', [], '1H', 7.26, 7.22), ('t', ['7.6Hz'], '1H', 7.12, 7.12), ('m', [], '1H', 7.01, 6.99), ('m', [], '2H', 6.96, 6.9), ('brs', [], '1H', 6.05, 6.05), ('s', [], '3H', 3.77, 3.77), ('p', ['7.6Hz'], '2H', 2.08, 2.08), ('t', ['7.5Hz'], '3H', 1.02, 1.02)] | 14 | 9 | 14 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1ccccc1O | 11 | 11 | [0.16928593 0.13886719 0.28444456 0.19589844] | [0.32476386 0.12636719 0.85057205 0.21445313] | 13C NMR | 400 MHz | CDCl3 | 168.77, 153.46, 149.60, 131.02, 129.63, 129.18, 122.05, 120.36, 116.75, 52.43, 23.05, 13.04 | null | [(168.77, None, None), (153.46, None, None), (149.6, None, None), (131.02, None, None), (129.63, None, None), (129.18, None, None), (122.05, None, None), (120.36, None, None), (116.75, None, None), (52.43, None, None), (23.05, None, None), (13.04, None, None)] | 12 | 12 | 12 |
10.1002_anie.201309650 | C(/C(=C/C)c1ccccc1O)(OCC)=O | 11 | 11 | [0.17121905 0.3433594 0.27754056 0.40039066] | [0.31454596 0.32968752 0.84946742 0.41875003] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.17 (m, 2H), 7.02-7.00 (m, 1H), 6.96-6.90 (m, 2H), 6.40 (br s, 1H), 4.24 (q, J = 7.1 Hz, 2H), 1.74 (d, J = 7.1 Hz, 3H), 1.29 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.26, 7.17), ('m', [], '1H', 7.02, 7.0), ('m', [], '2H', 6.96, 6.9), ('brs', [], '1H', 6.4, 6.4), ('q', ['7.1Hz'], '2H', 4.24, 4.24), ('d', ['7.1Hz'], '3H', 1.74, 1.74), ('t', ['7.1Hz'], '3H', 1.29, 1.29)] | 14 | 9 | 14 |
10.1002_anie.201309650 | C(/C(=C/C)c1ccccc1O)(OCC)=O | 11 | 11 | [0.17121905 0.3433594 0.27754056 0.40039066] | [0.31454596 0.32968752 0.84946742 0.41875003] | 13C NMR | 400 MHz | CDCl3 | 168.48, 153.62, 142.49, 131.31, 131.23, 129.59, 121.88, 120.29, 117.01, 61.41, 15.56, 14.12 | null | [(168.48, None, None), (153.62, None, None), (142.49, None, None), (131.31, None, None), (131.23, None, None), (129.59, None, None), (121.88, None, None), (120.29, None, None), (117.01, None, None), (61.41, None, None), (15.56, None, None), (14.12, None, None)] | 12 | 12 | 12 |
10.1002_anie.201309650 | c1ccc(COC(/C(=C/C2CC2)c2ccccc2O)=O)cc1 | 11 | 11 | [0.16900977 0.55273441 0.28140679 0.61601565] | [0.32117378 0.53359376 0.84946742 0.64140628] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.28 (m, 5H), 7.26-7.22 (m, 1H), 7.17 (dd, J = 7.6 Hz, 1.6 Hz, 1H), 6.99-6.92 (m, 2H), 6.53 (d, J = 10.9 Hz, 1H), 6.15 (br s, 1H), 5.20 (s, 2H), 1.26-1.23 (m, 1H), 0.95-0.90 (m, 2H), 0.73-0.69 (m, 2H) | null | [('m', [], '5H', 7.36, 7.28), ('m', [], '1H', 7.26, 7.22), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 6.99, 6.92), ('d', ['10.9Hz'], '1H', 6.53, 6.53), ('brs', [], '1H', 6.15, 6.15), ('s', [], '2H', 5.2, 5.2), ('m', [], '1H', 1.26, 1.23), ('m', [], '2H', 0.95, 0.9), ('m', [], '2H', 0.73, 0.69)] | 18 | 12 | 18 |
10.1002_anie.201309650 | c1ccc(COC(/C(=C/C2CC2)c2ccccc2O)=O)cc1 | 11 | 11 | [0.16900977 0.55273441 0.28140679 0.61601565] | [0.32117378 0.53359376 0.84946742 0.64140628] | 13C NMR | 400 MHz | CDCl3 | 167.68, 153.66, 153.53, 135.85, 131.61, 129.56, 128.50, 128.14, 128.02, 126.72, 122.11, 120.33, 116.85, 66.84, 12.94, 9.32 | null | [(167.68, None, None), (153.66, None, None), (153.53, None, None), (135.85, None, None), (131.61, None, None), (129.56, None, None), (128.5, None, None), (128.14, None, None), (128.02, None, None), (126.72, None, None), (122.11, None, None), (120.33, None, None), (116.85, None, None), (66.84, None, None), (12.94, None,... | 19 | 16 | 16 |
10.1002_anie.201309650 | c1(/C=C(/C(OCC)=O)c2ccccc2O)ccccc1 | 11 | 11 | [0.16873361 0.78750001 0.27754056 0.84375007] | [0.31868836 0.77421878 0.84781045 0.86328132] | 1H NMR | 400 MHz | CDCl3 | 7.87 (s, 1H), 7.29-7.15 (m, 4H), 7.11-7.08 (m, 2H), 7.02 (dd, J = 7.6 Hz, 1.7 Hz, 1H), 6.98 (dd, J = 8.2 Hz, 0.8 Hz, 1H), 6.88 (td, J = 7.5 Hz, 1.1 Hz, 1H), 6.08 (br s, 1H), 4.30 (q, J = 7.1 Hz, 2H), 1.33 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 7.87, 7.87), ('m', [], '4H', 7.29, 7.15), ('m', [], '2H', 7.11, 7.08), ('dd', ['7.6Hz', '1.7Hz'], '1H', 7.02, 7.02), ('dd', ['8.2Hz', '0.8Hz'], '1H', 6.98, 6.98), ('td', ['7.5Hz', '1.1Hz'], '1H', 6.88, 6.88), ('brs', [], '1H', 6.08, 6.08), ('q', ['7.1Hz'], '2H', 4.3, 4.3), ('t', ['7.1Hz'], '3H', 1.33, ... | 16 | 11 | 16 |
10.1002_anie.201309650 | c1(/C=C(/C(OCC)=O)c2ccccc2O)ccccc1 | 11 | 11 | [0.16873361 0.78750001 0.27754056 0.84375007] | [0.31868836 0.77421878 0.84781045 0.86328132] | 13C NMR | 400 MHz | CDCl3 | 168.71, 153.61, 142.30, 134.10, 131.15, 130.37, 130.03, 129.53, 128.52, 128.37, 122.67, 121.06, 117.15, 61.74, 14.19 | null | [(168.71, None, None), (153.61, None, None), (142.3, None, None), (134.1, None, None), (131.15, None, None), (130.37, None, None), (130.03, None, None), (129.53, None, None), (128.52, None, None), (128.37, None, None), (122.67, None, None), (121.06, None, None), (117.15, None, None), (61.74, None, None), (14.19, None, ... | 17 | 15 | 15 |
10.1002_anie.201309650 | CCOC(=O)C(=CCCCC)c1ccccc1O | 12 | 12 | [0.16900977 0.21796876 0.299081 0.30117189] | [0.33940034 0.20000001 0.85167668 0.32539063] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.21 (m, 1H), 7.09 (t, J = 7.6 Hz, 1H), 7.01-6.99 (m, 1H), 6.96-6.89 (m, 2H), 6.34 (s, 1H), 4.24 (q, J = 7.1 Hz, 2H), 2.08 (q, J = 7.4 Hz, 2H), 1.42-1.38 (m, 2H), 1.31-1.26 (m, 5H), 0.83 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.26, 7.21), ('t', ['7.6Hz'], '1H', 7.09, 7.09), ('m', [], '1H', 7.01, 6.99), ('m', [], '2H', 6.96, 6.89), ('s', [], '1H', 6.34, 6.34), ('q', ['7.1Hz'], '2H', 4.24, 4.24), ('q', ['7.4Hz'], '2H', 2.08, 2.08), ('m', [], '2H', 1.42, 1.38), ('m', [], '5H', 1.31, 1.26), ('t', ['7.3Hz'], '3H', 0.83, 0.83)] | 20 | 12 | 20 |
10.1002_anie.201309650 | CCOC(=O)C(=CCCCC)c1ccccc1O | 12 | 12 | [0.16900977 0.21796876 0.299081 0.30117189] | [0.33940034 0.20000001 0.85167668 0.32539063] | 13C NMR | 400 MHz | CDCl3 | 168.57, 153.59, 147.88, 131.13, 130.12, 129.54, 122.25, 120.24, 116.91, 61.43, 30.71, 29.30, 22.27, 14.13, 13.72 | null | [(168.57, None, None), (153.59, None, None), (147.88, None, None), (131.13, None, None), (130.12, None, None), (129.54, None, None), (122.25, None, None), (120.24, None, None), (116.91, None, None), (61.43, None, None), (30.71, None, None), (29.3, None, None), (22.27, None, None), (14.13, None, None), (13.72, None, Non... | 15 | 15 | 15 |
10.1002_anie.201309650 | c1(CC/C=C(/C(OCC)=O)c2ccccc2O)ccccc1 | 12 | 12 | [0.16873361 0.45468752 0.2916247 0.53437504] | [0.33442946 0.44101565 0.84725811 0.54804692] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.16 (m, 4H), 7.12-7.08 (m, 3H), 6.93-6.91 (m, 1H), 6.90-6.85 (m, 2H), 6.19 (s, 1H), 4.23 (q, J = 7.1 Hz, 2H), 2.73 (t, J = 7.4 Hz, 2H), 2.39 (q, J = 7.8 Hz, 2H), 1.28 (t, J = 7.1 Hz, 3H) | null | [('m', [], '4H', 7.27, 7.16), ('m', [], '3H', 7.12, 7.08), ('m', [], '1H', 6.93, 6.91), ('m', [], '2H', 6.9, 6.85), ('s', [], '1H', 6.19, 6.19), ('q', ['7.1Hz'], '2H', 4.23, 4.23), ('t', ['7.4Hz'], '2H', 2.73, 2.73), ('q', ['7.8Hz'], '2H', 2.39, 2.39), ('t', ['7.1Hz'], '3H', 1.28, 1.28)] | 20 | 13 | 20 |
10.1002_anie.201309650 | c1(CC/C=C(/C(OCC)=O)c2ccccc2O)ccccc1 | 12 | 12 | [0.16873361 0.45468752 0.2916247 0.53437504] | [0.33442946 0.44101565 0.84725811 0.54804692] | 13C NMR | 400 MHz | CDCl3 | 168.37, 153.53, 146.26, 140.65, 131.00, 130.89, 129.64, 128.42, 128.32, 126.14, 122.06, 120.32, 116.94, 61.47, 34.70, 31.34, 14.11 | null | [(168.37, None, None), (153.53, None, None), (146.26, None, None), (140.65, None, None), (131.0, None, None), (130.89, None, None), (129.64, None, None), (128.42, None, None), (128.32, None, None), (126.14, None, None), (122.06, None, None), (120.32, None, None), (116.94, None, None), (61.47, None, None), (34.7, None, ... | 19 | 17 | 17 |
10.1002_anie.201309650 | C=C(C(OC)=O)c1ccccc1O | 12 | 12 | [0.1695621 0.69687506 0.28389222 0.75468753] | [0.14526003 0.68203126 0.85278131 0.80703126] | 1H NMR | 400 MHz | CDCl3 | 7.47 (s, 1H), 7.28-7.23 (m, 1H), 7.15-7.12 (m, 1H), 6.93-6.89 (m, 2H), 6.43 (d, J = 1.2 Hz, 1H), 5.90 (d, J = 1.2 Hz, 1H), 3.86 (s, 3H) | null | [('s', [], '1H', 7.47, 7.47), ('m', [], '1H', 7.28, 7.23), ('m', [], '1H', 7.15, 7.12), ('m', [], '2H', 6.93, 6.89), ('d', ['1.2Hz'], '1H', 6.43, 6.43), ('d', ['1.2Hz'], '1H', 5.9, 5.9), ('s', [], '3H', 3.86, 3.86)] | 10 | 7 | 10 |
10.1002_anie.201309650 | C=C(C(OC)=O)c1ccccc1O | 12 | 12 | [0.1695621 0.69687506 0.28389222 0.75468753] | [0.14526003 0.68203126 0.85278131 0.80703126] | 13C NMR | 400 MHz | CDCl3 | 169.61, 153.54, 139.38, 130.65, 130.30, 130.22, 124.68, 120.72, 117.60, 52.90 | null | [(169.61, None, None), (153.54, None, None), (139.38, None, None), (130.65, None, None), (130.3, None, None), (130.22, None, None), (124.68, None, None), (120.72, None, None), (117.6, None, None), (52.9, None, None)] | 10 | 10 | 10 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1cccc(C)c1O | 13 | 13 | [0.16486737 0.26796876 0.29852869 0.32695315] | [0.33940034 0.25585939 0.84725811 0.34414064] | 1H NMR | 400 MHz | CDCl3 | 7.14-7.10 (m, 2H), 6.85-6.80 (m, 2H), 5.88 (s, 1H), 3.77 (s, 3H), 2.28 (s, 3H), 2.07 (quint, J = 7.6 Hz, 2H), 1.01 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 7.14, 7.1), ('m', [], '2H', 6.85, 6.8), ('s', [], '1H', 5.88, 5.88), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.28, 2.28), ('p', ['7.6Hz'], '2H', 2.07, 2.07), ('t', ['7.5Hz'], '3H', 1.01, 1.01)] | 16 | 9 | 16 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1cccc(C)c1O | 13 | 13 | [0.16486737 0.26796876 0.29852869 0.32695315] | [0.33940034 0.25585939 0.84725811 0.34414064] | 13C NMR | 400 MHz | CDCl3 | 168.76, 151.55, 149.73, 130.90, 129.30, 128.47, 125.43, 121.48, 119.90, 52.41, 23.06, 16.17, 13.03 | null | [(168.76, None, None), (151.55, None, None), (149.73, None, None), (130.9, None, None), (129.3, None, None), (128.47, None, None), (125.43, None, None), (121.48, None, None), (119.9, None, None), (52.41, None, None), (23.06, None, None), (16.17, None, None), (13.03, None, None)] | 13 | 13 | 13 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1ccc(C)cc1O | 13 | 13 | [0.16403889 0.49062501 0.29963334 0.54843752] | [0.33663874 0.47734378 0.84946742 0.56640629] | 1H NMR | 400 MHz | CDCl3 | 7.09 (t, J = 7.6 Hz, 1H), 6.88 (d, J = 7.6 Hz, 1H), 6.76-6.73 (m, 2H), 6.04 (br s, 1H), 3.76 (s, 3H), 2.31 (s, 3H), 2.08 (quint, J = 7.6 Hz, 2H), 1.01 (t, J = 7.5 Hz, 3H) | null | [('t', ['7.6Hz'], '1H', 7.09, 7.09), ('d', ['7.6Hz'], '1H', 6.88, 6.88), ('m', [], '2H', 6.76, 6.73), ('brs', [], '1H', 6.04, 6.04), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.31, 2.31), ('p', ['7.6Hz'], '2H', 2.08, 2.08), ('t', ['7.5Hz'], '3H', 1.01, 1.01)] | 16 | 9 | 16 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1ccc(C)cc1O | 13 | 13 | [0.16403889 0.49062501 0.29963334 0.54843752] | [0.33663874 0.47734378 0.84946742 0.56640629] | 13C NMR | 400 MHz | CDCl3 | 168.90, 153.26, 149.35, 139.81, 130.75, 129.12, 121.19, 119.03, 117.29, 52.37, 23.05, 21.17, 13.04 | null | [(168.9, None, None), (153.26, None, None), (149.35, None, None), (139.81, None, None), (130.75, None, None), (129.12, None, None), (121.19, None, None), (119.03, None, None), (117.29, None, None), (52.37, None, None), (23.05, None, None), (21.17, None, None), (13.04, None, None)] | 13 | 13 | 13 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1cc(C)ccc1O | 13 | 13 | [0.17342832 0.71835943 0.28969158 0.7910157 ] | [0.32144995 0.70000003 0.84725811 0.80781254] | 1H NMR | 400 MHz | CDCl3 | 7.09 (t, J = 7.6 Hz, 1H), 7.02 (dd, J = 8.2 Hz, 1.8 Hz, 1H), 6.84-6.79 (m, 2H), 5.89 (br s, 1H), 3.76 (s, 3H), 2.27 (s, 3H), 2.08 (quint, J = 7.6 Hz, 2H), 1.02 (t, J = 7.5 Hz, 3H) | null | [('t', ['7.6Hz'], '1H', 7.09, 7.09), ('dd', ['8.2Hz', '1.8Hz'], '1H', 7.02, 7.02), ('m', [], '2H', 6.84, 6.79), ('brs', [], '1H', 5.89, 5.89), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.27, 2.27), ('p', ['7.6Hz'], '2H', 2.08, 2.08), ('t', ['7.5Hz'], '3H', 1.02, 1.02)] | 16 | 9 | 16 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1cc(C)ccc1O | 13 | 13 | [0.17342832 0.71835943 0.28969158 0.7910157 ] | [0.32144995 0.70000003 0.84725811 0.80781254] | 13C NMR | 400 MHz | CDCl3 | 168.69, 151.15, 149.29, 131.23, 130.09, 129.43, 129.22, 121.79, 116.40, 52.35, 23.03, 20.42, 13.02 | null | [(168.69, None, None), (151.15, None, None), (149.29, None, None), (131.23, None, None), (130.09, None, None), (129.43, None, None), (129.22, None, None), (121.79, None, None), (116.4, None, None), (52.35, None, None), (23.03, None, None), (20.42, None, None), (13.02, None, None)] | 13 | 13 | 13 |
10.1002_anie.201309650 | COC(=O)C(=CCC)c1cc(C(C)(C)C)ccc1O | 14 | 14 | [0.17149521 0.11953126 0.28582536 0.19824221] | [0.31813604 0.10742188 0.84836274 0.21484377] | 1H NMR | 400 MHz | CDCl3 | 7.25 (dd, J = 8.5 Hz, 2.4 Hz, 1H), 7.07 (t, J = 7.7 Hz, 1H), 6.99 (d, J = 2.5 Hz, 1H), 6.88 (d, J = 8.5 Hz, 1H), 6.20 (s, 1H), 3.78 (s, 3H), 2.09 (quint, J = 7.6 Hz, 2H), 1.28 (s, 9H), 1.03 (t, J = 7.5 Hz, 3H) | null | [('dd', ['8.5Hz', '2.4Hz'], '1H', 7.25, 7.25), ('t', ['7.7Hz'], '1H', 7.07, 7.07), ('d', ['2.5Hz'], '1H', 6.99, 6.99), ('d', ['8.5Hz'], '1H', 6.88, 6.88), ('s', [], '1H', 6.2, 6.2), ('s', [], '3H', 3.78, 3.78), ('p', ['7.6Hz'], '2H', 2.09, 2.09), ('s', [], '9H', 1.28, 1.28), ('t', ['7.5Hz'], '3H', 1.03, 1.03)] | 22 | 9 | 22 |
10.1002_anie.201309650 | COC(=O)C(=CCC)c1cc(C(C)(C)C)ccc1O | 14 | 14 | [0.17149521 0.11953126 0.28582536 0.19824221] | [0.31813604 0.10742188 0.84836274 0.21484377] | 13C NMR | 400 MHz | CDCl3 | 169.20, 151.21, 149.08, 142.90, 130.11, 128.11, 126.43, 121.44, 116.46, 52.42, 33.98, 31.46, 23.08, 13.14 | null | [(169.2, None, None), (151.21, None, None), (149.08, None, None), (142.9, None, None), (130.11, None, None), (128.11, None, None), (126.43, None, None), (121.44, None, None), (116.46, None, None), (52.42, None, None), (33.98, None, None), (31.46, None, None), (23.08, None, None), (13.14, None, None)] | 16 | 14 | 14 |
10.1002_anie.201309650 | c1(-c2ccc(O)c(/C(C(OC)=O)=C\CC)c2)ccccc1 | 14 | 14 | [0.17149521 0.34218751 0.28665381 0.4214844 ] | [0.31896452 0.33007812 0.84725811 0.43632815] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.52 (m, 2H), 7.48 (dd, J = 8.4 Hz, 2.4 Hz, 1H), 7.40 (t, J = 7.4 Hz, 2H), 7.31-7.27 (m, 1H), 7.25-7.24 (m, 1H), 7.15 (t, J = 7.6 Hz, 1H), 7.02 (d, J = 8.4 Hz, 1H), 6.18 (s, 1H), 3.80 (s, 3H), 2.14 (quint, J = 7.6 Hz, 2H), 1.04 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 7.54, 7.52), ('dd', ['8.4Hz', '2.4Hz'], '1H', 7.48, 7.48), ('t', ['7.4Hz'], '2H', 7.4, 7.4), ('m', [], '1H', 7.31, 7.27), ('m', [], '1H', 7.25, 7.24), ('t', ['7.6Hz'], '1H', 7.15, 7.15), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('s', [], '1H', 6.18, 6.18), ('s', [], '3H', 3.8, 3.8), ('p', ['7.6Hz'], '2H', 2... | 18 | 11 | 18 |
10.1002_anie.201309650 | c1(-c2ccc(O)c(/C(C(OC)=O)=C\CC)c2)ccccc1 | 14 | 14 | [0.17149521 0.34218751 0.28665381 0.4214844 ] | [0.31896452 0.33007812 0.84725811 0.43632815] | 13C NMR | 400 MHz | CDCl3 | 168.83, 153.13, 149.80, 140.56, 133.55, 129.69, 129.25, 128.70, 128.33, 126.71, 126.69, 122.37, 117.25, 52.50, 23.17, 13.11 | null | [(168.83, None, None), (153.13, None, None), (149.8, None, None), (140.56, None, None), (133.55, None, None), (129.69, None, None), (129.25, None, None), (128.7, None, None), (128.33, None, None), (126.71, None, None), (126.69, None, None), (122.37, None, None), (117.25, None, None), (52.5, None, None), (23.17, None, N... | 18 | 16 | 16 |
10.1002_anie.201309650 | COC(=O)C(=CCC)c1cc(F)ccc1O | 14 | 14 | [0.17177137 0.58281253 0.28389222 0.66093753] | [0.32089764 0.57109378 0.84781045 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 7.12 (t, J = 7.6 Hz, 1H), 6.95-6.84 (m, 2H), 6.72 (dd, J = 8.8 Hz, 3.0 Hz, 1H), 6.05 (s, 1H), 3.78 (s, 3H), 2.10 (quint, J = 7.6 Hz, 2H), 1.03 (t, J = 7.5 Hz, 3H) | null | [('t', ['7.6Hz'], '1H', 7.12, 7.12), ('m', [], '2H', 6.95, 6.84), ('dd', ['8.8Hz', '3.0Hz'], '1H', 6.72, 6.72), ('s', [], '1H', 6.05, 6.05), ('s', [], '3H', 3.78, 3.78), ('p', ['7.6Hz'], '2H', 2.1, 2.1), ('t', ['7.5Hz'], '3H', 1.03, 1.03)] | 13 | 8 | 13 |
10.1002_anie.201309650 | COC(=O)C(=CCC)c1cc(F)ccc1O | 14 | 14 | [0.17177137 0.58281253 0.28389222 0.66093753] | [0.32089764 0.57109378 0.84781045 0.67734381] | 13C NMR | 400 MHz | CDCl3 | 168.31, 156.52 (d, JCF= 238.5 Hz), 150.14, 149.63 (d, JCF= 2.1 Hz), 128.42, 123.14 (d, JCF= 8.0 Hz), 117.67 (d, JCF= 8.2 Hz), 117.14 (d, JCF= 23.1 Hz), 115.97 (d, JCF= 22.9 Hz), 52.50, 23.07, 12.94 | null | [(168.31, None, None), (156.52, 'd', 238.5), (150.14, None, None), (149.63, 'd', 2.1), (128.42, None, None), (123.14, 'd', 8.0), (117.67, 'd', 8.2), (117.14, 'd', 23.1), (115.97, 'd', 22.9), (52.5, None, None), (23.07, None, None), (12.94, None, None)] | 12 | 12 | 12 |
10.1002_anie.201309650 | C(=O)(OC)/C(/C1C(O)=CC=C(C(=O)OC)C=1)=C/CC | 14 | 14 | [0.17232369 0.82656251 0.2861015 0.90468751] | [0.31813604 0.81171879 0.84836274 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 7.91 (dd, J = 8.5 Hz, 2.2 Hz, 1H), 7.74 (d, J = 2.2 Hz, 1H), 7.15 (t, J = 7.6 Hz, 1H), 7.11 (br s, 1H), 6.95 (d, J = 8.5 Hz, 1H), 3.88 (s, 3H), 3.76 (s, 3H), 2.07 (quint, J = 7.6 Hz, 2H), 1.02 (t, J = 7.5 Hz, 3H) | null | [('dd', ['8.5Hz', '2.2Hz'], '1H', 7.91, 7.91), ('d', ['2.2Hz'], '1H', 7.74, 7.74), ('t', ['7.6Hz'], '1H', 7.15, 7.15), ('brs', [], '1H', 7.11, 7.11), ('d', ['8.5Hz'], '1H', 6.95, 6.95), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.76, 3.76), ('p', ['7.6Hz'], '2H', 2.07, 2.07), ('t', ['7.5Hz'], '3H', 1.02, 1.02)] | 16 | 9 | 16 |
10.1002_anie.201309650 | C(=O)(OC)/C(/C1C(O)=CC=C(C(=O)OC)C=1)=C/CC | 14 | 14 | [0.17232369 0.82656251 0.2861015 0.90468751] | [0.31813604 0.81171879 0.84836274 0.90078126] | 13C NMR | 400 MHz | CDCl3 | 168.49, 166.86, 158.06, 150.13, 133.19, 131.48, 128.42, 122.14, 121.99, 116.44, 52.47, 51.91, 23.09, 12.94 | null | [(168.49, None, None), (166.86, None, None), (158.06, None, None), (150.13, None, None), (133.19, None, None), (131.48, None, None), (128.42, None, None), (122.14, None, None), (121.99, None, None), (116.44, None, None), (52.47, None, None), (51.91, None, None), (23.09, None, None), (12.94, None, None)] | 14 | 14 | 14 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1c(O)cc(Cl)cc1Cl | 15 | 15 | [0.1654197 0.23789065 0.31316516 0.29960939] | [0.35044673 0.21953126 0.84725811 0.32578127] | 1H NMR | 400 MHz | CDCl3 | 7.28 (t, J = 7.6 Hz, 1H), 7.02 (d, J = 1.9 Hz, 1H), 6.81 (d, J = 1.9 Hz, 1H), 6.05 (br s, 1H), 3.76 (s, 3H), 2.00 (quint, J = 7.7 Hz, 2H), 1.03 (t, J = 7.5 Hz, 3H) | null | [('t', ['7.6Hz'], '1H', 7.28, 7.28), ('d', ['1.9Hz'], '1H', 7.02, 7.02), ('d', ['1.9Hz'], '1H', 6.81, 6.81), ('brs', [], '1H', 6.05, 6.05), ('s', [], '3H', 3.76, 3.76), ('p', ['7.7Hz'], '2H', 2.0, 2.0), ('t', ['7.5Hz'], '3H', 1.03, 1.03)] | 12 | 7 | 12 |
10.1002_anie.201309650 | CC/C=C(/C(OC)=O)c1c(O)cc(Cl)cc1Cl | 15 | 15 | [0.1654197 0.23789065 0.31316516 0.29960939] | [0.35044673 0.21953126 0.84725811 0.32578127] | 13C NMR | 400 MHz | CDCl3 | 167.03, 154.79, 152.15, 135.06, 134.73, 125.03, 121.41, 120.04, 114.87, 52.51, 23.23, 12.42 | null | [(167.03, None, None), (154.79, None, None), (152.15, None, None), (135.06, None, None), (134.73, None, None), (125.03, None, None), (121.41, None, None), (120.04, None, None), (114.87, None, None), (52.51, None, None), (23.23, None, None), (12.42, None, None)] | 12 | 12 | 12 |
10.1021_ol2004947 | COc1ccc(-c2nn(C)c(-c3ccccc3)c2Cl)cc1 | 2 | 2 | [0.31592676 0.78710945 0.55342416 0.85625003] | [0.11433013 0.86640629 0.87984499 0.90859376] | 1H NMR | 500 MHz | CDCl3 | 3.85 (s, 3 H), 3.86 (s, 3 H), 6.99 (d, 3J = 8.9 Hz, 2 H), 7.44-7.55 (m, 5 H), 7.88 (d, 3J = 8.9 Hz, 2 H) | null | [('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.86, 3.86), ('d', ['8.9Hz'], '2H', 6.99, 6.99), ('m', [], '5H', 7.55, 7.44), ('d', ['8.9Hz'], '2H', 7.88, 7.88)] | 15 | 7 | 15 |
10.1021_ol2004947 | COc1ccc(-c2nn(C)c(-c3ccccc3)c2Cl)cc1 | 2 | 2 | [0.31592676 0.78710945 0.55342416 0.85625003] | [0.11433013 0.86640629 0.87984499 0.90859376] | 13C NMR | 125 MHz | CDCl3 | 38.1 (CH3), 55.3 (CH3), 100.0 (Cquat), 113.8 (2 CH), 127.3 (Cquat), 127.8 (Cquat), 128.6 (2 CH), 128.7 (2 CH), 129.2 (CH), 129.7 (2 CH), 141.0 (Cquat), 146.3 (Cquat), 159.5 (Cquat) | null | [(38.1, None, None), (55.3, None, None), (100.0, None, None), (113.8, None, None), (127.3, None, None), (127.8, None, None), (128.6, None, None), (128.7, None, None), (129.2, None, None), (129.7, None, None), (141.0, None, None), (146.3, None, None), (159.5, None, None)] | 17 | 13 | 13 |
10.1021_ol2004947 | Cc1ccc(-c2n[nH]c(-c3ccccc3)c2Cl)cc1 | 3 | 3 | [0.32365924 0.33671878 0.54955793 0.40312503] | [0.11543478 0.41328126 0.88094957 0.68046878] | 1H NMR | 500 MHz | CDCl3 | 2.41 (s, 3 H), 7.25 (d, 3J = 8.1 Hz, 2 H), 7.38-7.47 (m, 3 H), 7.67 (d, 3J = 8.1 Hz, 2 H), 7.79-8.82 (m, 2 H) | null | [('s', [], '3H', 2.41, 2.41), ('d', ['8.1Hz'], '2H', 7.25, 7.25), ('m', [], '3H', 7.47, 7.38), ('d', ['8.1Hz'], '2H', 7.67, 7.67), ('m', [], '2H', 8.82, 7.79)] | 13 | 7 | 12 |
10.1021_ol2004947 | C(C)(C)(C)c1ccc(-c2c(Cl)c(-c3ccc([N+](=O)[O-])cc3)nn2C)cc1 | 3 | 3 | [0.29272935 0.74062501 0.55784273 0.80937503] | [0.11653942 0.82031257 0.88150191 0.91406257] | 1H NMR | 500 MHz | CDCl3 | 1.39 (s, 9 H), 3.89 (s, 3 H), 7.40 (d, 3J = 8.0 Hz, 2 H), 7.56 (d, 3J = 8.0 Hz, 2 H), 8.19 (d, 3J = 8.4 Hz, 2 H), 8.30 (d, 3J = 8.4 Hz, 2 H) | null | [('s', [], '9H', 1.39, 1.39), ('s', [], '3H', 3.89, 3.89), ('d', ['8.0Hz'], '2H', 7.4, 7.4), ('d', ['8.0Hz'], '2H', 7.56, 7.56), ('d', ['8.4Hz'], '2H', 8.19, 8.19), ('d', ['8.4Hz'], '2H', 8.3, 8.3)] | 20 | 6 | 20 |
10.1021_ol2004947 | C(C)(C)(C)c1ccc(-c2c(Cl)c(-c3ccc([N+](=O)[O-])cc3)nn2C)cc1 | 3 | 3 | [0.29272935 0.74062501 0.55784273 0.80937503] | [0.11653942 0.82031257 0.88150191 0.91406257] | 13C NMR | 125 MHz | CDCl3 | 31.2 (3 CH3), 34.9 (Cquat), 38.5 (CH3), 107.3 (Cquat), 123.7 (2 CH), 124.5 (Cquat), 125.8 (2 CH), 127.6 (2 CH), 129.3 (2 CH), 138.4 (Cquat), 141.9 (Cquat), 143.9 (Cquat), 147.1 (Cquat), 152.7 (Cquat) | null | [(31.2, None, None), (34.9, None, None), (38.5, None, None), (107.3, None, None), (123.7, None, None), (124.5, None, None), (125.8, None, None), (127.6, None, None), (129.3, None, None), (138.4, None, None), (141.9, None, None), (143.9, None, None), (147.1, None, None), (152.7, None, None)] | 20 | 14 | 14 |
10.1021_ol2004947 | COc1ccc(-c2nn(C)c(-c3ccccc3)c2Br)cc1 | 4 | 4 | [0.31592676 0.33671878 0.55121485 0.40507815] | [0.11488246 0.41562502 0.88039733 0.68203126] | 1H NMR | 500 MHz | CDCl3 | 3.84 (s, 3 H), 3.85 (s, 3 H), 7.00 (d, 3J = 8.9 Hz, 2 H), 7.43-7.54 (m, 5 H), 7.89 (d, 3J = 8.9 Hz, 2 H) | null | [('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.85, 3.85), ('d', ['8.9Hz'], '2H', 7.0, 7.0), ('m', [], '5H', 7.54, 7.43), ('d', ['8.9Hz'], '2H', 7.89, 7.89)] | 15 | 7 | 15 |
10.1021_ol2004947 | COc1ccc(-c2nn(C)c(-c3ccccc3)c2Br)cc1 | 4 | 4 | [0.31592676 0.33671878 0.55121485 0.40507815] | [0.11488246 0.41562502 0.88039733 0.68203126] | 13C NMR | 125 MHz | CDCl3 | 38.1 (CH3), 55.2 (CH3), 91.7 (Cquat), 113.7 (2 CH), 124.8 (Cquat), 128.6 (2 CH), 128.8 (Cquat), 128.9 (2 CH), 129.1 (CH), 129.8 (2 CH), 142.6 (Cquat), 147.8 (Cquat), 159.4 (Cquat) | null | [(38.1, None, None), (55.2, None, None), (91.7, None, None), (113.7, None, None), (124.8, None, None), (128.6, None, None), (128.8, None, None), (128.9, None, None), (129.1, None, None), (129.8, None, None), (142.6, None, None), (147.8, None, None), (159.4, None, None)] | 17 | 13 | 13 |
10.1021_ol2004947 | Cn1nc(-c2ccc(Cl)cc2)c(Br)c1-c1ccccc1 | 4 | 4 | [0.32310692 0.74140629 0.53961617 0.81015631] | [0.11543478 0.82187506 0.88150191 0.91562506] | 1H NMR | 500 MHz | CDCl3 | 3.85 (s, 3 H), 7.42 (d, 3J = 8.3 Hz, 2 H), 7.42-7.47 (m, 2 H), 7.48-7.56 (m, 3 H), 7.89 (d, 3J = 8.3 Hz, 2 H) | null | [('s', [], '3H', 3.85, 3.85), ('d', ['8.3Hz'], '2H', 7.42, 7.42), ('m', [], '2H', 7.47, 7.42), ('m', [], '3H', 7.56, 7.48), ('d', ['8.3Hz'], '2H', 7.89, 7.89)] | 12 | 6 | 12 |
10.1021_ol2004947 | Cn1nc(-c2ccc(Cl)cc2)c(Br)c1-c1ccccc1 | 4 | 4 | [0.32310692 0.74140629 0.53961617 0.81015631] | [0.11543478 0.82187506 0.88150191 0.91562506] | 13C NMR | 125 MHz | CDCl3 | 38.3 (CH3), 92.1 (Cquat), 128.5 (2 CH), 128.6 (Cquat), 128.7 (2 CH), 128.9 (2 CH), 129.4 (CH), 129.9 (2 CH), 130.8 (Cquat), 134.0 (Cquat), 143.1 (Cquat), 146.9 (Cquat) | null | [(38.3, None, None), (92.1, None, None), (128.5, None, None), (128.6, None, None), (128.7, None, None), (128.9, None, None), (129.4, None, None), (129.9, None, None), (130.8, None, None), (134.0, None, None), (143.1, None, None), (146.9, None, None)] | 16 | 12 | 12 |
10.1021_ol2004947 | c1(CCC)c(Br)c(-c2ccc(Cl)cc2)nn1C | 5 | 5 | [0.33525794 0.28671877 0.51862802 0.35546879] | [0.11543478 0.36582033 0.88150191 0.61250004] | 13C NMR | 125 MHz | CDCl3 | 13.7 (CH3), 21.6 (CH2), 26.7 (CH2), 37.4 (CH3), 91.7 (Cquat), 128.4 (2 CH), 128.7 (2 CH), 131.0 (Cquat), 133.7 (Cquat), 142.7 (Cquat), 146.1 | null | [(13.7, None, None), (21.6, None, None), (26.7, None, None), (37.4, None, None), (91.7, None, None), (128.4, None, None), (128.7, None, None), (131.0, None, None), (133.7, None, None), (142.7, None, None), (146.1, None, None)] | 13 | 11 | 11 |
10.1021_ol2004947 | COc1ccc(-c2nn(C)c(-c3ccccc3)c2-c2ccc(C=O)cc2)cc1 | 6 | 6 | [0.32200227 0.11054688 0.55729039 0.23789065] | [0.11488246 0.24843751 0.88150191 0.53984378] | 1H NMR | 500 MHz | CDCl3 | 3.79 (s, 3 H), 3.85 (s, 3 H), 6.83 (d, 3J = 8.8 Hz, 2 H), 7.17 (d, 3J = 8.2 Hz, 2 H), 7.21-7.24 (m, 2 H), 7.36 (d, 3J = 8.1 Hz, 2 H), 7.38-7.40 (m, 3 H), 7.65 (d, 3J = 8.3 Hz, 2 H), 9.91 (s, 1 H) | null | [('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.85, 3.85), ('d', ['8.8Hz'], '2H', 6.83, 6.83), ('d', ['8.2Hz'], '2H', 7.17, 7.17), ('m', [], '2H', 7.24, 7.21), ('d', ['8.1Hz'], '2H', 7.36, 7.36), ('m', [], '3H', 7.4, 7.38), ('d', ['8.3Hz'], '2H', 7.65, 7.65), ('s', [], '1H', 9.91, 9.91)] | 20 | 10 | 20 |
10.1021_ol2004947 | COc1ccc(-c2nn(C)c(-c3ccccc3)c2-c2ccc(C=O)cc2)cc1 | 6 | 6 | [0.32200227 0.11054688 0.55729039 0.23789065] | [0.11488246 0.24843751 0.88150191 0.53984378] | 13C NMR | 125 MHz | CDCl3 | 37.2 (CH3), 55.1 (CH3), 113.8 (2 CH), 117.5 (Cquat), 125.4 (Cquat), 128.7 (2 CH), 128.8 (CH), 129.47 (2 CH), 129.51 (2 CH), 129.6 (Cquat), 130.0 (2 CH), 130.6 (2 CH), 134.1 (Cquat), 140.3 (Cquat), 142.5 (Cquat), 148.6 (Cquat), 159.2 (Cquat), 191.8 (CH) | null | [(37.2, None, None), (55.1, None, None), (113.8, None, None), (117.5, None, None), (125.4, None, None), (128.7, None, None), (128.8, None, None), (129.47, None, None), (129.51, None, None), (129.6, None, None), (130.0, None, None), (130.6, None, None), (134.1, None, None), (140.3, None, None), (142.5, None, None), (148... | 24 | 18 | 18 |
10.1021_ol2004947 | c1(CCC)c(-c2ccc(C=O)cc2)c(-c2ccc(Cl)cc2)nn1C | 7 | 7 | [0.34354273 0.28554689 0.52359888 0.41289065] | [0.11488246 0.42265628 0.88039733 0.71796879] | 1H NMR | 500 MHz | CDCl3 | 0.88 (t, 3J = 7.4 Hz, 3 H), 1.55 (s, 3J = 7.4 Hz, 2 H), 2.60 (t, 3J = 7.4 Hz, 2 H), 3.90 (s, 3 H), 7.19 (d, 3J = 8.4 Hz, 2 H), 7.28 (d, 3J = 8.5 Hz, 2 H), 7.32 (d, 3J = 8.5 Hz, 2 H), 7.85 (d, 3J = 8.6 Hz, 2 H), 10.01 (s, 1 H) | null | [('t', ['7.4Hz'], '3H', 0.88, 0.88), ('s', ['7.4Hz'], '2H', 1.55, 1.55), ('t', ['7.4Hz'], '2H', 2.6, 2.6), ('s', [], '3H', 3.9, 3.9), ('d', ['8.4Hz'], '2H', 7.19, 7.19), ('d', ['8.5Hz'], '2H', 7.28, 7.28), ('d', ['8.5Hz'], '2H', 7.32, 7.32), ('d', ['8.6Hz'], '2H', 7.85, 7.85), ('s', [], '1H', 10.01, 10.01)] | 19 | 9 | 19 |
10.1021_ol2004947 | c1(CCC)c(-c2ccc(C=O)cc2)c(-c2ccc(Cl)cc2)nn1C | 7 | 7 | [0.34354273 0.28554689 0.52359888 0.41289065] | [0.11488246 0.42265628 0.88039733 0.71796879] | 13C NMR | 125 MHz | CDCl3 | 13.8 (CH3), 22.5 (CH2), 26.2 (CH2), 36.6 (CH3), 117.5 (Cquat), 128.4 (2 CH), 129.1 (2 CH), 129.9 (2 CH), 130.6 (2 CH), 131.6 (Cquat), 133.3 (Cquat), 134.7 (Cquat), 140.9 (Cquat), 142.1 (Cquat), 147.0 (Cquat), 191.8 (CH) | null | [(13.8, None, None), (22.5, None, None), (26.2, None, None), (36.6, None, None), (117.5, None, None), (128.4, None, None), (129.1, None, None), (129.9, None, None), (130.6, None, None), (131.6, None, None), (133.3, None, None), (134.7, None, None), (140.9, None, None), (142.1, None, None), (147.0, None, None), (191.8, ... | 20 | 16 | 16 |
10.1021_ol2004947 | COc1ccc(-c2nn(C)c(-c3ccccc3)c2-c2ccc(C)cc2)cc1 | 7 | 8 | [0.32586852 0.77734382 0.56060432 0.89765629] | [0.11543478 0.08593751 0.88094957 0.3777344 ] | 1H NMR | 500 MHz | CDCl3 | 2.34 (s, 3 H), 3.83 (s, 3 H), 3.95 (s, 3 H), 6.84 (d, 3J = 8.8 Hz, 2 H), 7.16 (d, 3J = 8.4 Hz, 2 H), 7.21-7.25 (m, 2 H), 7.35 (d, 3J = 8.4 Hz, 2 H), 7.38-7.40 (m, 3 H), 7.72 (d, 3J = 8.3 Hz, 2 H) | null | [('s', [], '3H', 2.34, 2.34), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 3.95, 3.95), ('d', ['8.8Hz'], '2H', 6.84, 6.84), ('d', ['8.4Hz'], '2H', 7.16, 7.16), ('m', [], '2H', 7.25, 7.21), ('d', ['8.4Hz'], '2H', 7.35, 7.35), ('m', [], '3H', 7.4, 7.38), ('d', ['8.3Hz'], '2H', 7.72, 7.72)] | 22 | 10 | 22 |
10.1021_ol2004947 | COc1ccc(-c2nn(C)c(-c3ccccc3)c2-c2ccc(C)cc2)cc1 | 7 | 8 | [0.32586852 0.77734382 0.56060432 0.89765629] | [0.11543478 0.08593751 0.88094957 0.3777344 ] | 13C NMR | 125 MHz | CDCl3 | 21.3 (CH3), 37.1 (CH3), 55.8 (CH3), 114.8 (2 CH), 123.5 (Cquat), 125.3 (Cquat), 127.59 (2 CH), 127.63 (2 CH), 128.5 (2 CH), 128.7 (CH), 129.6 (Cquat), 129.2 (2 CH), 129.5 (2 CH), 131.7 (Cquat), 134.4 (Cquat), 140.3 (Cquat), 142.0 (Cquat), 160.6 (Cquat) | null | [(21.3, None, None), (37.1, None, None), (55.8, None, None), (114.8, None, None), (123.5, None, None), (125.3, None, None), (127.59, None, None), (127.63, None, None), (128.5, None, None), (128.7, None, None), (129.6, None, None), (129.2, None, None), (129.5, None, None), (131.7, None, None), (134.4, None, None), (140.... | 24 | 18 | 18 |
10.1021_ol2004947 | O(C)c1ccc(-c2nn(C)c(-c3ccccc3)c2-c2ccc(OC)cc2)cc1 | 8 | 8 | [0.32255458 0.43671876 0.55729039 0.55703126] | [0.11488246 0.56640629 0.88150191 0.86093756] | 1H NMR | 500 MHz | CDCl3 | 3.67 (s, 3 H), 3.71 (s, 3 H), 3.77 (s, 3 H), 6.64 (d, 3J = 8.7 Hz, 2 H), 6.74 (d, 3J = 8.8 Hz, 2 H), 6.88 (d, 3J = 8.7 Hz, 2 H), 7.14-7.18 (m, 3 H), 7.26-7.29 (m, 2 H), 7.33 (d, 3J = 8.8 Hz, 2 H) | null | [('s', [], '3H', 3.67, 3.67), ('s', [], '3H', 3.71, 3.71), ('s', [], '3H', 3.77, 3.77), ('d', ['8.7Hz'], '2H', 6.64, 6.64), ('d', ['8.8Hz'], '2H', 6.74, 6.74), ('d', ['8.7Hz'], '2H', 6.88, 6.88), ('m', [], '3H', 7.18, 7.14), ('m', [], '2H', 7.29, 7.26), ('d', ['8.8Hz'], '2H', 7.33, 7.33)] | 22 | 10 | 22 |
10.1021_ol2004947 | O(C)c1ccc(-c2nn(C)c(-c3ccccc3)c2-c2ccc(OC)cc2)cc1 | 8 | 8 | [0.32255458 0.43671876 0.55729039 0.55703126] | [0.11488246 0.56640629 0.88150191 0.86093756] | 13C NMR | 125 MHz | CDCl3 | 37.3 (CH3), 55.0 (CH3), 55.1 (CH3), 113.56 (2 CH), 113.58 (2 CH), 118.3 (Cquat), 125.7 (Cquat), 126.1 (Cquat), 128.3 (CH), 128.5 (2 CH), 129.2 (2 CH), 130.1 (2 CH), 130.3 (Cquat), 131.4 (2 CH), 142.0 (Cquat), 148.1 (Cquat), 158.0 (Cquat), 158.9 (Cquat) | null | [(37.3, None, None), (55.0, None, None), (55.1, None, None), (113.56, None, None), (113.58, None, None), (118.3, None, None), (125.7, None, None), (126.1, None, None), (128.3, None, None), (128.5, None, None), (129.2, None, None), (130.1, None, None), (130.3, None, None), (131.4, None, None), (142.0, None, None), (148.... | 24 | 18 | 18 |
10.1021_ol2004947 | c1(CCC)c(-c2cnn(C)c2)c(-c2ccc(Cl)cc2)nn1C | 9 | 9 | [0.35044673 0.61953126 0.53160755 0.72968754] | [0.11488246 0.73945317 0.88150191 0.90781256] | 1H NMR | 500 MHz | CDCl3 | 0.94 (t, 3J = 7.4 Hz, 3 H), 1.56 (s, 3J = 7.4 Hz, 2 H), 2.55 (t, 3J = 7.4 Hz, 2 H), 3.86 (s, 3 H), 3.90 (s, 3 H), 7.14 (d, 4J = 0.6 Hz, 1 H), 7.23 (d, 3J = 8.9 Hz, 2 H), 7.38 (d, 4J = 0.6 Hz, 1 H), 7.45 (d, 3J = 8.9 Hz, 2 H) | null | [('t', ['7.4Hz'], '3H', 0.94, 0.94), ('s', ['7.4Hz'], '2H', 1.56, 1.56), ('t', ['7.4Hz'], '2H', 2.55, 2.55), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.9, 3.9), ('d', ['0.6Hz'], '1H', 7.14, 7.14), ('d', ['8.9Hz'], '2H', 7.23, 7.23), ('d', ['0.6Hz'], '1H', 7.38, 7.38), ('d', ['8.9Hz'], '2H', 7.45, 7.45)] | 19 | 9 | 19 |
10.1021_ol2004947 | c1(CCC)c(-c2cnn(C)c2)c(-c2ccc(Cl)cc2)nn1C | 9 | 9 | [0.35044673 0.61953126 0.53160755 0.72968754] | [0.11488246 0.73945317 0.88150191 0.90781256] | 13C NMR | 125 MHz | CDCl3 | 13.9 (CH3), 22.6 (CH2), 26.3 (CH2), 36.5 (CH3), 39.0 (CH3), 108.7 (Cquat), 113.7 (Cquat), 128.3 (2 CH), 128.9 (2 CH), 129.2 (CH), 132.3 (Cquat), 133.0 (Cquat), 139.5 (CH), 142.4 (Cquat), 147.2 (Cquat) | null | [(13.9, None, None), (22.6, None, None), (26.3, None, None), (36.5, None, None), (39.0, None, None), (108.7, None, None), (113.7, None, None), (128.3, None, None), (128.9, None, None), (129.2, None, None), (132.3, None, None), (133.0, None, None), (139.5, None, None), (142.4, None, None), (147.2, None, None)] | 17 | 15 | 15 |
10.1021_ol2004947 | c1(CCC)c(-c2ccncc2)c(-c2ccc(Cl)cc2)nn1C | 10 | 10 | [0.3465805 0.28164064 0.52939824 0.3855469 ] | [0.11543478 0.39843754 0.88205425 0.69140632] | 1H NMR | 500 MHz | CDCl3 | 0.90 (t, 3J = 7.4 Hz, 3 H), 1.56 (s, 3J = 7.4 Hz, 2 H), 2.60 (t, 3J = 7.4 Hz, 2 H), 3.89 (s, 3 H), 7.08 (d, 3J = 6.1 Hz, 2 H), 7.21 (d, 3J = 8.7 Hz, 2 H), 7.27 (d, 3J = 8.7 Hz, 2 H), 8.55 (d, 3J = 5.8 Hz, 2 H) | null | [('t', ['7.4Hz'], '3H', 0.9, 0.9), ('s', ['7.4Hz'], '2H', 1.56, 1.56), ('t', ['7.4Hz'], '2H', 2.6, 2.6), ('s', [], '3H', 3.89, 3.89), ('d', ['6.1Hz'], '2H', 7.08, 7.08), ('d', ['8.7Hz'], '2H', 7.21, 7.21), ('d', ['8.7Hz'], '2H', 7.27, 7.27), ('d', ['5.8Hz'], '2H', 8.55, 8.55)] | 18 | 8 | 18 |
10.1021_ol2004947 | c1(CCC)c(-c2ccncc2)c(-c2ccc(Cl)cc2)nn1C | 10 | 10 | [0.3465805 0.28164064 0.52939824 0.3855469 ] | [0.11543478 0.39843754 0.88205425 0.69140632] | 13C NMR | 125 MHz | CDCl3 | 13.8 (CH3), 22.5 (CH2), 26.1 (CH2), 36.6 (CH3), 115.9 (Cquat), 124.8 (2 CH), 128.5 (2 CH), 129.1 (2 CH), 131.4 (Cquat), 133.4 (Cquat), 142.2 (Cquat), 142.5 (Cquat), 147.0 (Cquat), 150.0 (2 CH) | null | [(13.8, None, None), (22.5, None, None), (26.1, None, None), (36.6, None, None), (115.9, None, None), (124.8, None, None), (128.5, None, None), (129.1, None, None), (131.4, None, None), (133.4, None, None), (142.2, None, None), (142.5, None, None), (147.0, None, None), (150.0, None, None)] | 18 | 14 | 14 |
10.1039_c7cc06347d | CCOC(=O)/C=C/C(=O)OCCO | 4 | 4 | [0.60965076 0.13066407 0.83005519 0.18300783] | [0.11690029 0.2185547 0.59499085 0.23144533] | 1H NMR | 400 MHz | DMSO-d6 | 6.89 (m, 2H, HC=CH), 4.88 (t, 3J = 6.04 Hz, 1H, OH), 4.22-4.15 (m, 4H, CH2O), 3.64-3.60 (m, 2H, CH2O), 1.25 (t, 3J = 7.19 Hz, 3H,-CH3) | null | [('m', [], '2H', 6.89, 6.89), ('t', ['6.04Hz'], '1H', 4.88, 4.88), ('m', [], '4H', 4.22, 4.15), ('m', [], '2H', 3.64, 3.6), ('t', ['7.19Hz'], '3H', 1.25, 1.25)] | 12 | 7 | 12 |
10.1021_acs.orglett.6b01438 | Nc1cc(C(=O)NO)ccc1Nc1ccccc1N | 3 | 3 | [0.72693021 0.26035159 0.85836403 0.33613282] | [0.11424633 0.34218752 0.8826287 0.64453129] | 1H NMR | 500 MHz | CDCl3 | 13.25 (s, 1H), 10.79 (s, 1H), 8.65 (d, J = 2.0 Hz, 1H), 8.20 (dd, J1= 8.3 Hz, J2 = 1.1 Hz, 1H), 8.06 (dd, J1 = 8.8 Hz, J2 = 2.0 Hz, 1H), 7.79-7.72 (m, 2H), 7.50 (d, J = 8.9 Hz, 1H), 7.39 (ddd, J = 8.5, J2 = 6.6, J3 = 2.0 Hz, 1H) | null | [('s', [], '1H', 13.25, 13.25), ('s', [], '1H', 10.79, 10.79), ('d', ['2.0Hz'], '1H', 8.65, 8.65), ('dd', "['8.3Hz', '1.1Hz']", '1H', 8.2, 8.2), ('dd', "['8.8Hz', '2.0Hz']", '1H', 8.06, 8.06), ('m', [], '2H', 7.79, 7.72), ('d', ['8.9Hz'], '1H', 7.5, 7.5), ('ddd', "['8.5Hz', '6.6Hz', '2.0Hz']", '1H', 7.39, 7.39)] | 14 | 12 | 9 |
10.1021_acs.orglett.6b01438 | Nc1cc(C(=O)NO)ccc1Nc1ccccc1N | 3 | 3 | [0.72693021 0.26035159 0.85836403 0.33613282] | [0.11424633 0.34218752 0.8826287 0.64453129] | 13C NMR | 126 MHz | DMSO-d6 | 165, 142, 141, 136, 135 (2C), 134, 128, 126, 125, 124, 122, 118 | null | [(165.0, None, None), (142.0, None, None), (141.0, None, None), (136.0, None, None), (135.0, None, None), (134.0, None, None), (128.0, None, None), (126.0, None, None), (125.0, None, None), (124.0, None, None), (122.0, None, None), (118.0, None, None)] | 13 | 13 | 12 |
10.1021_acs.orglett.6b01438 | NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1 | 5 | 5 | [0.11778494 0.55195317 0.27752758 0.60664067] | [0.11424633 0.55156253 0.88363977 0.72500002] | 1H NMR | 500 MHz | DMSO-d6 | 8.22 (bs, 1H), 7.91 (bs, 1H), 7.81-7.77 (m, 4H), 7.64 (t, J = 7.3 Hz, 1H), 7.58 (t, J = 7.4 Hz, 2H), 7.32 (bs, 2H),7.29 (d, J = 8 Hz, 1H), 4.04 (d, J = 5.1 Hz, 2H) | null | [('brs', [], '1H', 8.22, 8.22), ('brs', [], '1H', 7.91, 7.91), ('m', [], '4H', 7.81, 7.77), ('t', ['7.3Hz'], '1H', 7.64, 7.64), ('t', ['7.4Hz'], '2H', 7.58, 7.58), ('brs', [], '2H', 7.32, 7.32), ('d', ['8Hz'], '1H', 7.29, 7.29), ('d', ['5.1Hz'], '2H', 4.04, 4.04)] | 14 | 8 | 14 |
10.1021_acs.orglett.6b01438 | C(c1ccccc1)C(Nc1ncnc(Nc2ccccc2)c1[N+](=O)[O-])C(N)=O | 6 | 6 | [0.11778494 0.29570314 0.2792969 0.34179691] | [0.11475184 0.09218751 0.88161773 0.13925782] | 13C NMR | 126 MHz | DMSO-d6 | 192, 167, 163, 140, 139, 133 (2C), 130, 129, 128, 127 (2C), 114, 56, 53, 51 | null | [(192.0, None, None), (167.0, None, None), (163.0, None, None), (140.0, None, None), (139.0, None, None), (133.0, None, None), (130.0, None, None), (129.0, None, None), (128.0, None, None), (127.0, None, None), (114.0, None, None), (56.0, None, None), (53.0, None, None), (51.0, None, None)] | 19 | 15 | 14 |
10.1021_acs.orglett.6b01438 | C(c1ccccc1)C(Nc1ncnc(Nc2ccccc2)c1[N+](=O)[O-])C(N)=O | 6 | 6 | [0.11778494 0.29570314 0.2792969 0.34179691] | [0.11475184 0.09218751 0.88161773 0.13925782] | 13C NMR | 126 MHz | DMSO-d6 | 171.8, 159.3, 155.8, 155.4, 137.3, 137.0, 129.4, 128.6, 128.2, 126.6, 125.5, 124.5, 112.5, 55.8, 36.7 | null | [(171.8, None, None), (159.3, None, None), (155.8, None, None), (155.4, None, None), (137.3, None, None), (137.0, None, None), (129.4, None, None), (128.6, None, None), (128.2, None, None), (126.6, None, None), (125.5, None, None), (124.5, None, None), (112.5, None, None), (55.8, None, None), (36.7, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.6b01438 | NC(=O)c1ccc(COc2ccccc2)cc1 | 6 | 6 | [0.10641086 0.5382813 0.25174633 0.59921877] | [0.09352023 0.55546878 0.88363977 0.70937502] | 1H NMR | 400 MHz | DMSO-d6 | 7.97 (br, 1H), 7.88 (d, J = 6.6 Hz, 2H), 7.51 (d, J = 8.3 Hz, 2H), 7.37 (br, 1H), 7.29 (dd, J1 = 8.7 Hz, J2 = 7.3 Hz, 2H), 7.01 (dd, J1 = 8.8 Hz, J2 = 1.0 Hz, 2H), 6.94 (tt, J1 = 7.6 Hz, J2 = 1.0 Hz, 1H), 5.16 (s, 2H) | null | [('br', [], '1H', 7.97, 7.97), ('d', ['6.6Hz'], '2H', 7.88, 7.88), ('d', ['8.3Hz'], '2H', 7.51, 7.51), ('br', [], '1H', 7.37, 7.37), ('dd', "['8.7Hz', '7.3Hz']", '2H', 7.29, 7.29), ('dd', "['8.8Hz', '1.0Hz']", '2H', 7.01, 7.01), ('tt', "['7.6Hz', '1.0Hz']", '1H', 6.94, 6.94), ('s', [], '2H', 5.16, 5.16)] | 13 | 7 | 13 |
10.1021_acs.orglett.6b01438 | NC(=O)c1ccc(COc2ccccc2)cc1 | 6 | 6 | [0.10641086 0.5382813 0.25174633 0.59921877] | [0.09352023 0.55546878 0.88363977 0.70937502] | 13C NMR | 126 MHz | DMSO-d6 | 168, 158, 140, 134, 130, 128, 127, 121, 115, 69 | null | [(168.0, None, None), (158.0, None, None), (140.0, None, None), (134.0, None, None), (130.0, None, None), (128.0, None, None), (127.0, None, None), (121.0, None, None), (115.0, None, None), (69.0, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.6b01438 | NC(=O)c1ccc(OCc2ccccc2)cc1 | 6 | 6 | [0.10590533 0.77031253 0.25098806 0.82968756] | [0.10919118 0.76796877 0.88363977 0.84687505] | 1H NMR | 400 MHz | DMSO-d6 | 7.87-7.80 (m, 3H), 7.46-7.32 (m, 5H), 7.16 (br, 1H), 7.05 (d, J = 8.8 Hz, 2H), 5.16 (s, 2H) | null | [('m', [], '3H', 7.87, 7.8), ('m', [], '5H', 7.46, 7.32), ('br', [], '1H', 7.16, 7.16), ('d', ['8.8Hz'], '2H', 7.05, 7.05), ('s', [], '2H', 5.16, 5.16)] | 13 | 7 | 13 |
10.1021_acs.orglett.6b01438 | NC(=O)c1ccc2c(c1)nnn2-c1ccccc1 | 7 | 7 | [0.12005976 0.68437503 0.23784468 0.76250003] | [0.11070773 0.68593752 0.8826287 0.86093756] | 1H NMR | 500 MHz | DMSO-d6 | 8.74 (s, 1H), 8.23 (br, 1H), 8.17 (dd, J1 = 8.8 Hz, J2 = 1.2 Hz, 1H), 7.98 (dd, J1 = 8.7 Hz, J2 = 0.7 Hz, 1H), 7.91 (d, J = 7.3 Hz, 2H), 7.72 (t, J = 7.6 Hz, 2H), 7.62 (t, J = 6.9 Hz, 1H), 7.55 (br, 1H) | null | [('s', [], '1H', 8.74, 8.74), ('br', [], '1H', 8.23, 8.23), ('dd', "['8.8Hz', '1.2Hz']", '1H', 8.17, 8.17), ('dd', "['8.7Hz', '0.7Hz']", '1H', 7.98, 7.98), ('d', ['7.3Hz'], '2H', 7.91, 7.91), ('t', ['7.6Hz'], '2H', 7.72, 7.72), ('t', ['6.9Hz'], '1H', 7.62, 7.62), ('br', [], '1H', 7.55, 7.55)] | 10 | 7 | 10 |
10.1021_acs.orglett.6b01438 | NC(=O)c1ccc2c(c1)nnn2-c1ccccc1 | 7 | 7 | [0.12005976 0.68437503 0.23784468 0.76250003] | [0.11070773 0.68593752 0.8826287 0.86093756] | 13C NMR | 126 MHz | DMSO-d6 | 167, 146, 136, 133, 131, 130, 129, 128, 123, 119, 111 | null | [(167.0, None, None), (146.0, None, None), (136.0, None, None), (133.0, None, None), (131.0, None, None), (130.0, None, None), (129.0, None, None), (128.0, None, None), (123.0, None, None), (119.0, None, None), (111.0, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.6b01438 | Nc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC)cc1 | 9 | 9 | [0.53079049 0.41250002 0.66222431 0.44921879] | [0.11424633 0.50000004 0.8826287 0.77109381] | 1H NMR | 500 MHz | DMSO-d6 | 7.78 (d, J = 7.5 Hz, 2H), 7.60 (t, J = 7.5 Hz, 2H), 7.42 (t, J = 7.5 Hz, 2H), 7.33 (t, J = 7.5 Hz, 2H), 6.92 (d, J = 8.0 Hz, 2H), 6.59 (d, J = 8.0 Hz, 2H), 5.56 (d, J = 8.5 Hz, 1H), 4.65-4.61 (m, 1H), 4.46-4.35 (m, 2H), 4.24-4.17 (m, 3H), 3.61 (br, 2H), 3.07-2.99 (m, 2H), 1.26 (t, J = 7.5 Hz, 3H) | null | [('d', ['7.5Hz'], '2H', 7.78, 7.78), ('t', ['7.5Hz'], '2H', 7.6, 7.6), ('t', ['7.5Hz'], '2H', 7.42, 7.42), ('t', ['7.5Hz'], '2H', 7.33, 7.33), ('d', ['8.0Hz'], '2H', 6.92, 6.92), ('d', ['8.0Hz'], '2H', 6.59, 6.59), ('d', ['8.5Hz'], '1H', 5.56, 5.56), ('m', [], '1H', 4.65, 4.61), ('m', [], '2H', 4.46, 4.35), ('m', [], '... | 26 | 14 | 26 |
10.1021_acs.orglett.6b01438 | Nc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC)cc1 | 9 | 9 | [0.53079049 0.41250002 0.66222431 0.44921879] | [0.11424633 0.50000004 0.8826287 0.77109381] | 13C NMR | 126 MHz | D2O | 171.7, 155.6, 145.4, 143.7, 141.2, 130.0, 127.6, 126.9, 125.2, 125.0, 119.9, 115.1, 66.7, 61.3, 55.0, 47.0, 37.3, 30.7, 14.0 | null | [(171.7, None, None), (155.6, None, None), (145.4, None, None), (143.7, None, None), (141.2, None, None), (130.0, None, None), (127.6, None, None), (126.9, None, None), (125.2, None, None), (125.0, None, None), (119.9, None, None), (115.1, None, None), (66.7, None, None), (61.3, None, None), (55.0, None, None), (47.0, ... | 26 | 18 | 19 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[nH]c(C2C=CC=CC=2)cc1C1C=CC=CC=1 | 2 | 2 | [0.12107077 0.16113282 0.24188881 0.26308595] | [0.26994486 0.15029297 0.88970598 0.27460938] | 1H NMR | not_known | DMSO-d6 | 12.79 (s, 1H), 7.89 (d, 2H, J = 6.8 Hz), 7.75-7.72 (m, 2H), 7.58-7.53 (m, 6H), 6.82 (s, 1H) | null | [('s', [], '1H', 12.79, 12.79), ('d', ['6.8Hz'], '2H', 7.89, 7.89), ('m', [], '2H', 7.75, 7.72), ('m', [], '6H', 7.58, 7.53), ('s', [], '1H', 6.82, 6.82)] | 12 | 8 | 12 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[nH]c(C2C=CC=CC=2)cc1C1C=CC=CC=1 | 2 | 2 | [0.12107077 0.16113282 0.24188881 0.26308595] | [0.26994486 0.15029297 0.88970598 0.27460938] | 13C NMR | not_known | DMSO-d6 | 167.1, 162.1, 159.9, 136.1, 131.8, 131.6, 131.3, 130.5, 129.0, 128.9, 128.3, 127.8, 116.6, 106.2 | null | [(167.1, None, None), (162.1, None, None), (159.9, None, None), (136.1, None, None), (131.8, None, None), (131.6, None, None), (131.3, None, None), (130.5, None, None), (129.0, None, None), (128.9, None, None), (128.3, None, None), (127.8, None, None), (116.6, None, None), (106.2, None, None)] | 18 | 14 | 14 |
10.1002_adsc.201900543 | Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)c2C#N)cc1 | 2 | 2 | [0.1268842 0.40078127 0.24618568 0.5226563 ] | [0.11500461 0.39140628 0.88970598 0.59453128] | 1H NMR | not_known | DMSO-d6 | 12.76 (s, 1H), 7.88 (d, 2H, J = 7.2 Hz), 7.64 (d, 2H, J = 7.8 Hz), 7.57-7.51 (m, 3H), 7.37 (d, 2H, J = 7.8 Hz), 6.79 (s, 1H), 2.39 (s, 3H) | null | [('s', [], '1H', 12.76, 12.76), ('d', ['7.2Hz'], '2H', 7.88, 7.88), ('d', ['7.8Hz'], '2H', 7.64, 7.64), ('m', [], '3H', 7.57, 7.51), ('d', ['7.8Hz'], '2H', 7.37, 7.37), ('s', [], '1H', 6.79, 6.79), ('s', [], '3H', 2.39, 2.39)] | 14 | 8 | 14 |
10.1002_adsc.201900543 | Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)c2C#N)cc1 | 2 | 2 | [0.1268842 0.40078127 0.24618568 0.5226563 ] | [0.11500461 0.39140628 0.88970598 0.59453128] | 13C NMR | not_known | DMSO-d6 | 167.2, 162.2, 159.9, 151.4, 140.6, 133.2, 132.4, 131.3, 129.5, 129.1, 128.3, 127.8, 116.8, 106.2, 21.0 | null | [(167.2, None, None), (162.2, None, None), (159.9, None, None), (151.4, None, None), (140.6, None, None), (133.2, None, None), (132.4, None, None), (131.3, None, None), (129.5, None, None), (129.1, None, None), (128.3, None, None), (127.8, None, None), (116.8, None, None), (106.2, None, None), (21.0, None, None)] | 19 | 15 | 15 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cccc3)cc1C1C=CC=CC=1 | 2 | 2 | [0.12107077 0.63671879 0.23531711 0.77421878] | [0.26792282 0.6320313 0.88970598 0.78359377] | 1H NMR | 600 MHz | CDCl3 | 8.42 (d, 1H, J = 8.4 Hz), 7.78 (d, 2H, J = 6.0 Hz), 7.66-7.64 (m, 1H), 7.62-7.56 (m, 5H), 7.50 (s, 1H), 7.31-7.27 (m, 3H), 7.125-7.115 (m, 3H), 7.06-7.04 (m, 4H) | null | [('d', ['8.4Hz'], '1H', 8.42, 8.42), ('d', ['6.0Hz'], '2H', 7.78, 7.78), ('m', [], '1H', 7.66, 7.64), ('m', [], '5H', 7.62, 7.56), ('s', [], '1H', 7.5, 7.5), ('m', [], '3H', 7.31, 7.27), ('m', [], '3H', 7.12, 7.12), ('m', [], '4H', 7.06, 7.04)] | 20 | 14 | 20 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cccc3)cc1C1C=CC=CC=1 | 2 | 2 | [0.12107077 0.63671879 0.23531711 0.77421878] | [0.26792282 0.6320313 0.88970598 0.78359377] | 13C NMR | 150 MHz | CDCl3 | 160.9, 156.0, 145.1, 136.7, 136.51, 136.48, 135.1, 133.2, 132.4, 131.1, 130.9, 130.6, 129.24, 129.20, 128.6, 128.4, 128.3, 127.8, 127.5, 127.4, 127.3, 125.6, 124.7, 116.7, 100.9, 96.3 | null | [(160.9, None, None), (156.0, None, None), (145.1, None, None), (136.7, None, None), (136.51, None, None), (136.48, None, None), (135.1, None, None), (133.2, None, None), (132.4, None, None), (131.1, None, None), (130.9, None, None), (130.6, None, None), (129.24, None, None), (129.2, None, None), (128.6, None, None), (... | 32 | 26 | 26 |
10.1002_adsc.201900543 | Cc1ccc(-c2cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)n3c(=O)c2C#N)cc1 | 3 | 3 | [0.12486213 0.12431642 0.24871325 0.29296877] | [0.11829045 0.11953126 0.89071695 0.29335939] | 1H NMR | 600 MHz | CDCl3 | 8.32 (d, 1H, J = 8.4 Hz), 7.61 (d, 2H, J = 7.8 Hz), 7.55 (t, 1H, J = 7.5 Hz), 7.50 (t, 1H, J = 7.2 Hz), 7.40 (s, 1H), 7.28 (d, 2H, J = 8.4 Hz), 7.22-7.17 (m, 4H), 7.03-7.01 (m, 3H), 6.97-6.94 (m, 4H), 2.37 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.32, 8.32), ('d', ['7.8Hz'], '2H', 7.61, 7.61), ('t', ['7.5Hz'], '1H', 7.55, 7.55), ('t', ['7.2Hz'], '1H', 7.5, 7.5), ('s', [], '1H', 7.4, 7.4), ('d', ['8.4Hz'], '2H', 7.28, 7.28), ('m', [], '4H', 7.22, 7.17), ('m', [], '3H', 7.03, 7.01), ('m', [], '4H', 6.97, 6.94), ('s', [], '3H', 2.37, 2.37)... | 22 | 14 | 22 |
10.1002_adsc.201900543 | Cc1ccc(-c2cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)n3c(=O)c2C#N)cc1 | 3 | 3 | [0.12486213 0.12431642 0.24871325 0.29296877] | [0.11829045 0.11953126 0.89071695 0.29335939] | 13C NMR | 150 MHz | CDCl3 | 160.9, 155.9, 144.9, 140.9, 136.5, 136.4, 135.1, 133.7, 133.1, 132.3, 131.0, 130.8, 129.8, 129.2, 128.5, 128.4, 128.3, 127.7, 127.4, 127.3, 127.2, 125.6, 124.7, 116.9, 100.9, 95.9, 21.6 | null | [(160.9, None, None), (155.9, None, None), (144.9, None, None), (140.9, None, None), (136.5, None, None), (136.4, None, None), (135.1, None, None), (133.7, None, None), (133.1, None, None), (132.3, None, None), (131.0, None, None), (130.8, None, None), (129.8, None, None), (129.2, None, None), (128.5, None, None), (128... | 33 | 27 | 27 |
10.1002_adsc.201900543 | O(c1ccc(-c2cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)n3c(=O)c2C#N)cc1)C | 3 | 3 | [0.13497243 0.41328126 0.25730699 0.58046877] | [0.28308826 0.41250002 0.88970598 0.58984379] | 1H NMR | 400 MHz | CDCl3 | 8.33 (d, 1H, J = 8.0 Hz), 7.70 (d, 2H, J = 8.8 Hz), 7.58-7.49 (m, 2H), 7.40 (s, 1H), 7.22-7.18 (m, 4H), 7.04-7.01 (m, 4H), 6.99-6.95 (m, 5H), 3.82 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.33, 8.33), ('d', ['8.8Hz'], '2H', 7.7, 7.7), ('m', [], '2H', 7.58, 7.49), ('s', [], '1H', 7.4, 7.4), ('m', [], '4H', 7.22, 7.18), ('m', [], '4H', 7.04, 7.01), ('m', [], '5H', 6.99, 6.95), ('s', [], '3H', 3.82, 3.82)] | 22 | 14 | 22 |
10.1002_adsc.201900543 | O(c1ccc(-c2cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)n3c(=O)c2C#N)cc1)C | 3 | 3 | [0.13497243 0.41328126 0.25730699 0.58046877] | [0.28308826 0.41250002 0.88970598 0.58984379] | 13C NMR | 100 MHz | CDCl3 | 161.7, 161.1, 155.5, 144.9, 136.6, 136.5, 135.2, 133.2, 132.2, 131.1, 130.7, 130.2, 129.2, 128.8, 128.4, 128.3, 127.7, 127.5, 127.4, 127.3, 125.7, 124.7, 117.1, 114.7, 100.7, 95.8, 55.7 | null | [(161.7, None, None), (161.1, None, None), (155.5, None, None), (144.9, None, None), (136.6, None, None), (136.5, None, None), (135.2, None, None), (133.2, None, None), (132.2, None, None), (131.1, None, None), (130.7, None, None), (130.2, None, None), (129.2, None, None), (128.8, None, None), (128.4, None, None), (128... | 33 | 27 | 27 |
10.1002_adsc.201900543 | S(c1ccc(-c2cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)n3c(=O)c2C#N)cc1)C | 3 | 3 | [0.12562041 0.68359383 0.24972427 0.85234378] | [0.28359377 0.68046878 0.89324453 0.86015628] | 1H NMR | 400 MHz | CDCl3 | 8.41 (d, 1H, J = 7.6 Hz), 7.72 (d, 2H, J = 8.4 Hz), 7.67-7.58 (m, 2H), 7.47 (s, 1H), 7.40 (d, 2H, J = 8.8 Hz), 7.31-7.27 (m, 4H), 7.12-7.10 (m, 3H), 7.06-7.02 (m, 4H), 2.56 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.41, 8.41), ('d', ['8.4Hz'], '2H', 7.72, 7.72), ('m', [], '2H', 7.67, 7.58), ('s', [], '1H', 7.47, 7.47), ('d', ['8.8Hz'], '2H', 7.4, 7.4), ('m', [], '4H', 7.31, 7.27), ('m', [], '3H', 7.12, 7.1), ('m', [], '4H', 7.06, 7.02), ('s', [], '3H', 2.56, 2.56)] | 22 | 14 | 22 |
10.1002_adsc.201900543 | S(c1ccc(-c2cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)n3c(=O)c2C#N)cc1)C | 3 | 3 | [0.12562041 0.68359383 0.24972427 0.85234378] | [0.28359377 0.68046878 0.89324453 0.86015628] | 13C NMR | 100 MHz | CDCl3 | 160.9, 155.3, 145.1, 142.6, 136.54, 136.51, 135.2, 133.2, 132.8, 132.4, 131.1, 130.9, 129.2, 128.9, 128.4, 128.3, 127.8, 127.5, 127.4, 127.3, 126.3, 125.6, 124.7, 116.9, 100.6, 95.8, 15.4 | null | [(160.9, None, None), (155.3, None, None), (145.1, None, None), (142.6, None, None), (136.54, None, None), (136.51, None, None), (135.2, None, None), (133.2, None, None), (132.8, None, None), (132.4, None, None), (131.1, None, None), (130.9, None, None), (129.2, None, None), (128.9, None, None), (128.4, None, None), (1... | 33 | 27 | 27 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(-c3ccccc3)cc2)cc2c3ccccc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 4 | 4 | [0.12663144 0.17070314 0.26488971 0.36171877] | [0.28940719 0.16757813 0.88970598 0.37578128] | 1H NMR | 400 MHz | CDCl3 | 8.44 (d, 1H, J = 7.6 Hz), 7.88 (d, 2H, J = 8.4 Hz), 7.79 (d, 2H, J = 8.4 Hz), 7.68-7.66 (m, 2H), 7.64-7.58 (m, 2H), 7.54 (s, 1H), 7.50 (t, 2H, J = 7.4 Hz), 7.43-7.41 (m, 1H), 7.36-7.32 (m, 1H), 7.30-7.27 (m, 3H), 7.14-7.12 (m, 3H), 7.09-7.04 (m, 4H) | null | [('d', ['7.6Hz'], '1H', 8.44, 8.44), ('d', ['8.4Hz'], '2H', 7.88, 7.88), ('d', ['8.4Hz'], '2H', 7.79, 7.79), ('m', [], '2H', 7.68, 7.66), ('m', [], '2H', 7.64, 7.58), ('s', [], '1H', 7.54, 7.54), ('t', ['7.4Hz'], '2H', 7.5, 7.5), ('m', [], '1H', 7.43, 7.41), ('m', [], '1H', 7.36, 7.32), ('m', [], '3H', 7.3, 7.27), ('m'... | 24 | 16 | 24 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(-c3ccccc3)cc2)cc2c3ccccc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 4 | 4 | [0.12663144 0.17070314 0.26488971 0.36171877] | [0.28940719 0.16757813 0.88970598 0.37578128] | 13C NMR | 100 MHz | CDCl3 | 160.9, 155.5, 145.1, 143.5, 140.3, 136.6, 136.5, 135.5, 135.2, 133.3, 133.4, 131.1, 130.9, 129.24, 129.18, 129.1, 128.5, 128.3, 128.2, 127.9, 127.8, 127.5, 127.45, 127.41, 127.3, 125.7, 124.7, 116.8, 100.8, 96.1 | null | [(160.9, None, None), (155.5, None, None), (145.1, None, None), (143.5, None, None), (140.3, None, None), (136.6, None, None), (136.5, None, None), (135.5, None, None), (135.2, None, None), (133.3, None, None), (133.4, None, None), (131.1, None, None), (130.9, None, None), (129.24, None, None), (129.18, None, None), (1... | 38 | 30 | 30 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(Cl)cc2)cc2c3ccccc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 4 | 4 | [0.1304228 0.49765627 0.25326289 0.66640627] | [0.29218751 0.49453127 0.88970598 0.67187508] | 1H NMR | 400 MHz | CDCl3 | 8.33 (d, 1H, J = 7.6 Hz), 7.64 (d, 2H, J = 8.4 Hz), 7.59-7.51 (m, 2H), 7.44 (d, 2H, J = 8.4 Hz), 7.37 (s, 1H), 7.24 (d, 1H, J = 8.0 Hz), 7.20-7.18 (m, 3H), 7.05-7.02 (m, 3H), 6.97-6.94 (m, 4H) | null | [('d', ['7.6Hz'], '1H', 8.33, 8.33), ('d', ['8.4Hz'], '2H', 7.64, 7.64), ('m', [], '2H', 7.59, 7.51), ('d', ['8.4Hz'], '2H', 7.44, 7.44), ('s', [], '1H', 7.37, 7.37), ('d', ['8.0Hz'], '1H', 7.24, 7.24), ('m', [], '3H', 7.2, 7.18), ('m', [], '3H', 7.05, 7.02), ('m', [], '4H', 6.97, 6.94)] | 19 | 13 | 19 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(Cl)cc2)cc2c3ccccc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 4 | 4 | [0.1304228 0.49765627 0.25326289 0.66640627] | [0.29218751 0.49453127 0.88970598 0.67187508] | 13C NMR | 100 MHz | CDCl3 | 160.7, 154.6, 145.3, 136.8, 136.5, 136.4, 135.0, 133.2, 132.5, 131.2, 131.0, 129.9, 129.4, 129.3, 128.4, 128.3, 127.8, 127.5, 127.38, 127.35, 125.5, 124.8, 116.6, 100.6, 95.9 | null | [(160.7, None, None), (154.6, None, None), (145.3, None, None), (136.8, None, None), (136.5, None, None), (136.4, None, None), (135.0, None, None), (133.2, None, None), (132.5, None, None), (131.2, None, None), (131.0, None, None), (129.9, None, None), (129.4, None, None), (129.3, None, None), (128.4, None, None), (128... | 32 | 26 | 25 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cccc3)cc1C1C(Br)=CC=CC=1 | 5 | 5 | [0.12941177 0.11992189 0.25225184 0.26757814] | [0.28409928 0.11914063 0.88970598 0.27148439] | 1H NMR | 400 MHz | CDCl3 | 8.30 (d, 1H, J = 8.0 Hz), 7.69 (d, 1H, J = 8.0 Hz), 7.58-7.51 (m, 2H), 7.44-7.40 (m, 2H), 7.36 (s, 1H), 7.32-7.28 (m, 1H), 7.24-7.18 (m, 4H), 7.06-7.04 (m, 3H), 6.99-6.96 (m, 4H) | null | [('d', ['8.0Hz'], '1H', 8.3, 8.3), ('d', ['8.0Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.58, 7.51), ('m', [], '2H', 7.44, 7.4), ('s', [], '1H', 7.36, 7.36), ('m', [], '1H', 7.32, 7.28), ('m', [], '4H', 7.24, 7.18), ('m', [], '3H', 7.06, 7.04), ('m', [], '4H', 6.99, 6.96)] | 19 | 15 | 19 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cccc3)cc1C1C(Br)=CC=CC=1 | 5 | 5 | [0.12941177 0.11992189 0.25225184 0.26757814] | [0.28409928 0.11914063 0.88970598 0.27148439] | 13C NMR | 100 MHz | CDCl3 | 160.4, 155.6, 145.0, 137.8, 136.6, 136.5, 135.1, 133.7, 133.2, 132.4, 131.29, 131.26, 131.0, 130.3, 129.3, 128.4, 128.3, 127.9, 127.8, 127.5, 127.4, 127.3, 125.7, 124.8, 121.6, 115.7, 102.0, 98.3 | null | [(160.4, None, None), (155.6, None, None), (145.0, None, None), (137.8, None, None), (136.6, None, None), (136.5, None, None), (135.1, None, None), (133.7, None, None), (133.2, None, None), (132.4, None, None), (131.29, None, None), (131.26, None, None), (131.0, None, None), (130.3, None, None), (129.3, None, None), (1... | 32 | 28 | 28 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2cccc([N+](=O)[O-])c2)cc2c3ccccc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 5 | 5 | [0.1304228 0.38828127 0.25402116 0.54140627] | [0.28637409 0.38828127 0.89071695 0.54375003] | 1H NMR | 400 MHz | CDCl3 | 8.60-8.59 (m, 1H), 8.47 (d, 1H, J = 8.8 Hz), 8.41 (d, 1H, J = 8.0 Hz), 8.16 (d, 1H, J = 8.0 Hz), 7.77 (t, 1H, J = 8.0 Hz), 7.72-7.64 (m, 2H), 7.50 (s, 1H), 7.36 (d, 1H, J = 8.0 Hz), 7.29-7.28 (m, 3H), 7.14-7.12 (m, 3H), 7.07-7.04 (m, 4H) | null | [('m', [], '1H', 8.6, 8.59), ('d', ['8.8Hz'], '1H', 8.47, 8.47), ('d', ['8.0Hz'], '1H', 8.41, 8.41), ('d', ['8.0Hz'], '1H', 8.16, 8.16), ('t', ['8.0Hz'], '1H', 7.77, 7.77), ('m', [], '2H', 7.72, 7.64), ('s', [], '1H', 7.5, 7.5), ('d', ['8.0Hz'], '1H', 7.36, 7.36), ('m', [], '3H', 7.29, 7.28), ('m', [], '3H', 7.14, 7.12... | 19 | 15 | 19 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2cccc([N+](=O)[O-])c2)cc2c3ccccc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 5 | 5 | [0.1304228 0.38828127 0.25402116 0.54140627] | [0.28637409 0.38828127 0.89071695 0.54375003] | 13C NMR | 100 MHz | CDCl3 | 160.4, 153.2, 148.7, 145.8, 138.3, 136.6, 136.2, 134.9, 134.7, 133.4, 132.9, 131.7, 130.9, 130.4, 129.5, 128.45, 128.36, 127.9, 127.7, 127.51, 127.46, 125.4, 125.1, 124.9, 123.5, 116.2, 100.3, 95.9 | null | [(160.4, None, None), (153.2, None, None), (148.7, None, None), (145.8, None, None), (138.3, None, None), (136.6, None, None), (136.2, None, None), (134.9, None, None), (134.7, None, None), (133.4, None, None), (132.9, None, None), (131.7, None, None), (130.9, None, None), (130.4, None, None), (129.5, None, None), (128... | 32 | 28 | 28 |
10.1002_adsc.201900543 | Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n1c(=O)c(C#N)c(-c3ccccc3)cc21 | 5 | 5 | [0.12814799 0.69062505 0.28359377 0.83906255] | [0.31948531 0.68750008 0.89071695 0.83906255] | 1H NMR | 400 MHz | CDCl3 | 8.24 (d, 1H, J = 8.8 Hz), 7.72-7.69 (m, 2H), 7.49-7.47 (m, 2H), 7.39 (d, 2H, J = 8.0 Hz), 7.37 (s, 1H), 7.21-7.19 (m, 4H), 7.04-7.02 (m, 2H), 6.99-6.94 (m, 5H), 2.32 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 8.24, 8.24), ('m', [], '2H', 7.72, 7.69), ('m', [], '2H', 7.49, 7.47), ('d', ['8.0Hz'], '2H', 7.39, 7.39), ('s', [], '1H', 7.37, 7.37), ('m', [], '4H', 7.21, 7.19), ('m', [], '2H', 7.04, 7.02), ('m', [], '5H', 6.99, 6.94), ('s', [], '3H', 2.32, 2.32)] | 22 | 14 | 22 |
10.1002_adsc.201900543 | Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n1c(=O)c(C#N)c(-c3ccccc3)cc21 | 5 | 5 | [0.12814799 0.69062505 0.28359377 0.83906255] | [0.31948531 0.68750008 0.89071695 0.83906255] | 13C NMR | 100 MHz | CDCl3 | 161.0, 155.9, 145.3, 143.4, 136.9, 136.7, 135.3, 133.3, 131.1, 130.9, 130.8, 130.5, 129.2, 128.5, 128.4, 128.3, 127.7, 127.4, 127.24, 127.21, 124.8, 123.4, 116.9, 100.5, 95.5, 22.1 | null | [(161.0, None, None), (155.9, None, None), (145.3, None, None), (143.4, None, None), (136.9, None, None), (136.7, None, None), (135.3, None, None), (133.3, None, None), (131.1, None, None), (130.9, None, None), (130.8, None, None), (130.5, None, None), (129.2, None, None), (128.5, None, None), (128.4, None, None), (128... | 33 | 27 | 26 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cc(F)cc3)cc1C1C=CC=CC=1 | 7 | 7 | [0.13092831 0.1232422 0.27373622 0.27128907] | [0.3124081 0.12636719 0.89071695 0.27714845] | 13C NMR | 100 MHz | CDCl3 | 166.2, 163.6, 160.8, 156.3, 144.6, 137.8, 136.6, 136.2, 134.6, 130.9, 130.7, 129.2, 128.54, 128.51, 128.3, 128.1, 127.54, 127.48, 122.2, 117.9 (d, J = 23.7 Hz), 116.5, 112.9 (d, J = 23.2 Hz), 100.7, 96.2 | null | [(166.2, None, None), (163.6, None, None), (160.8, None, None), (156.3, None, None), (144.6, None, None), (137.8, None, None), (136.6, None, None), (136.2, None, None), (134.6, None, None), (130.9, None, None), (130.7, None, None), (129.2, None, None), (128.54, None, None), (128.51, None, None), (128.3, None, None), (1... | 32 | 26 | 24 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cc(F)cc3)cc1C1C=CC=CC=1 | 7 | 7 | [0.13092831 0.1232422 0.27373622 0.27128907] | [0.3124081 0.12636719 0.89071695 0.27714845] | 19F NMR | not_known | CDCl3 | -107.4 (s) | null | [(-107.4, None, None)] | 1 | 1 | 1 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccccc2)cc2c3ccc(Cl)cc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 7 | 7 | [0.13067556 0.42421877 0.28460479 0.57265627] | [0.31645223 0.42187504 0.89071695 0.57421879] | 1H NMR | 600 MHz | CDCl3 | 8.33 (d, 1H, J = 9.0 Hz), 7.78-7.76 (m, 2H), 7.59-7.55 (m, 4H), 7.42 (s, 1H), 7.29-7.28 (m, 3H), 7.25 (s, 1H), 7.13-7.12 (m, 3H), 7.04-7.01 (m, 4H) | null | [('d', ['9.0Hz'], '1H', 8.33, 8.33), ('m', [], '2H', 7.78, 7.76), ('m', [], '4H', 7.59, 7.55), ('s', [], '1H', 7.42, 7.42), ('m', [], '3H', 7.29, 7.28), ('s', [], '1H', 7.25, 7.25), ('m', [], '3H', 7.13, 7.12), ('m', [], '4H', 7.04, 7.01)] | 19 | 13 | 19 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccccc2)cc2c3ccc(Cl)cc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 7 | 7 | [0.13067556 0.42421877 0.28460479 0.57265627] | [0.31645223 0.42187504 0.89071695 0.57421879] | 13C NMR | 100 MHz | CDCl3 | 160.7, 156.2, 144.4, 139.0, 137.8, 136.5, 136.2, 134.5, 134.4, 130.9, 130.7, 129.8, 129.7, 129.2, 128.53, 128.51, 128.3, 128.1, 127.53, 127.46, 126.8, 126.3, 124.1, 116.5, 100.9, 96.8 | null | [(160.7, None, None), (156.2, None, None), (144.4, None, None), (139.0, None, None), (137.8, None, None), (136.5, None, None), (136.2, None, None), (134.5, None, None), (134.4, None, None), (130.9, None, None), (130.7, None, None), (129.8, None, None), (129.7, None, None), (129.2, None, None), (128.53, None, None), (12... | 32 | 26 | 26 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cc(Br)cc3)cc1C1C=CC=CC=1 | 7 | 7 | [0.14002758 0.69062505 0.291682 0.83906255] | [0.31948531 0.69218753 0.89071695 0.84453128] | 1H NMR | 600 MHz | CDCl3 | 8.25 (d, 1H, J = 9.0 Hz), 7.77-7.76 (m, 2H), 7.73 (d, 1H, J = 9.0 Hz), 7.57-7.55 (m, 3H), 7.43-7.41 (m, 2H), 7.29-7.28 (m, 3H), 7.12-7.11 (m, 3H), 7.04-7.01 (m, 4H) | null | [('d', ['9.0Hz'], '1H', 8.25, 8.25), ('m', [], '2H', 7.77, 7.76), ('d', ['9.0Hz'], '1H', 7.73, 7.73), ('m', [], '3H', 7.57, 7.55), ('m', [], '2H', 7.43, 7.41), ('m', [], '3H', 7.29, 7.28), ('m', [], '3H', 7.12, 7.11), ('m', [], '4H', 7.04, 7.01)] | 19 | 13 | 19 |
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