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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(SCCC)ncnc12)C(OCC)=O)CC | 4 | 4 | [0.14802163 0.63046881 0.28113062 0.73359379] | [0.1488501 0.76093754 0.32448772 0.77343757] | 1H NMR | 400 MHz | CDCl3 | 8.69 (s, 1H), 7.91 (s, 1H), 5.81-5.71 (m, 2H), 4.77 (d, J = 4.4 Hz, 2H), 4.22-4.10 (m, 4H), 3.41-3.34 (m, 3H), 2.66 (t, J = 6.4 Hz, 2H), 1.86-1.77 (m, 2H), 1.22 (t, J = 7.2 Hz, 6H) , 1.07 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 8.69, 8.69), ('s', [], '1H', 7.91, 7.91), ('m', [], '2H', 5.81, 5.71), ('d', ['4.4Hz'], '2H', 4.77, 4.77), ('m', [], '4H', 4.22, 4.1), ('m', [], '3H', 3.41, 3.34), ('t', ['6.4Hz'], '2H', 2.66, 2.66), ('m', [], '2H', 1.86, 1.77), ('t', ['7.2Hz'], '6H', 1.22, 1.22), ('t', ['7.2Hz'], '3H', 1.07, 1.07)] | 26 | 12 | 26 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(SCCC)ncnc12)C(OCC)=O)CC | 4 | 4 | [0.14802163 0.63046881 0.28113062 0.73359379] | [0.1488501 0.76093754 0.32448772 0.77343757] | 13C NMR | 100 MHz | CDCl3 | 168.5, 161.6, 151.9, 148.1, 142.0, 131.9, 131.3, 126.3, 61.6, 51.3, 45.0, 31.2, 30.6, 22.9, 14.0, 13.4 | null | [(168.5, None, None), (161.6, None, None), (151.9, None, None), (148.1, None, None), (142.0, None, None), (131.9, None, None), (131.3, None, None), (126.3, None, None), (61.6, None, None), (51.3, None, None), (45.0, None, None), (31.2, None, None), (30.6, None, None), (22.9, None, None), (14.0, None, None), (13.4, None... | 19 | 16 | 16 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(N3CCCC3)nc(Cl)nc12)C(OCC)=O)CC | 5 | 5 | [0.14912627 0.10507813 0.28775847 0.20429688] | [0.14829779 0.22382813 0.32393538 0.23632814] | 1H NMR | 400 MHz | CDCl3 | 7.63 (s, 1H), 5.77-5.69 (m, 2H), 4.68 (s, 2H), 4.17-4.16 (m, 6H), 3.74 (s, 2H), 3.39 (t, J = 7.2 Hz, 1H), 2.64 (t, J = 6.4 Hz, 2H), 2.06-1.97 (m, 4H), 1.23 (t, J = 7.2 Hz, 6H) | null | [('s', [], '1H', 7.63, 7.63), ('m', [], '2H', 5.77, 5.69), ('s', [], '2H', 4.68, 4.68), ('m', [], '6H', 4.17, 4.16), ('s', [], '2H', 3.74, 3.74), ('t', ['7.2Hz'], '1H', 3.39, 3.39), ('t', ['6.4Hz'], '2H', 2.64, 2.64), ('m', [], '4H', 2.06, 1.97), ('t', ['7.2Hz'], '6H', 1.23, 1.23)] | 26 | 10 | 26 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(N3CCCC3)nc(Cl)nc12)C(OCC)=O)CC | 5 | 5 | [0.14912627 0.10507813 0.28775847 0.20429688] | [0.14829779 0.22382813 0.32393538 0.23632814] | 13C NMR | 100 MHz | CDCl3 | 168.6, 154.2, 153.3, 151.1, 138.6, 131.4, 126.7, 119.0, 61.5, 51.4, 48.9, 47.7, 44.8, 31.2, 26.1, 24.1, 14.0 | null | [(168.6, None, None), (154.2, None, None), (153.3, None, None), (151.1, None, None), (138.6, None, None), (131.4, None, None), (126.7, None, None), (119.0, None, None), (61.5, None, None), (51.4, None, None), (48.9, None, None), (47.7, None, None), (44.8, None, None), (31.2, None, None), (26.1, None, None), (24.1, None... | 20 | 15 | 17 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(N3CCOCC3)nc(Cl)nc12)C(OCC)=O)CC | 5 | 5 | [0.14912627 0.72500001 0.28803461 0.83125004] | [0.14802163 0.88125001 0.84670582 0.89375004] | 1H NMR | 400 MHz | CDCl3 | 7.66 (s, 1H), 5.73 (dd, J = 7.6, 5.0 Hz, 2H), 4.68 (d, J = 4.3 Hz, 2H), 4.22-4.15 (m, 8H), 3.82 (t, J = 4.8 Hz, 4H), 3.40 (t, J = 7.2 Hz, 1H), 2.70-2.60 (m, 2H), 1.24 (t, J = 7.2 Hz, 6H) | null | [('s', [], '1H', 7.66, 7.66), ('dd', ['7.6Hz', '5.0Hz'], '2H', 5.73, 5.73), ('d', ['4.3Hz'], '2H', 4.68, 4.68), ('m', [], '8H', 4.22, 4.15), ('t', ['4.8Hz'], '4H', 3.82, 3.82), ('t', ['7.2Hz'], '1H', 3.4, 3.4), ('m', [], '2H', 2.7, 2.6), ('t', ['7.2Hz'], '6H', 1.24, 1.24)] | 26 | 10 | 26 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(N3CCOCC3)nc(Cl)nc12)C(OCC)=O)CC | 5 | 5 | [0.14912627 0.72500001 0.28803461 0.83125004] | [0.14802163 0.88125001 0.84670582 0.89375004] | 13C NMR | 100 MHz | CDCl3 | 168.6, 154.0, 153.9, 152.0, 138.4, 131.7, 126.5, 118.7, 66.9, 61.6, 51.4, 44.9, 31.2, 14.1 | null | [(168.6, None, None), (154.0, None, None), (153.9, None, None), (152.0, None, None), (138.4, None, None), (131.7, None, None), (126.5, None, None), (118.7, None, None), (66.9, None, None), (61.6, None, None), (51.4, None, None), (44.9, None, None), (31.2, None, None), (14.1, None, None)] | 20 | 15 | 14 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(-c3ccccc3)ncnc12)C(OC)=O)C | 6 | 6 | [0.14857395 0.25078126 0.27505511 0.35546879] | [0.14857395 0.38085941 0.32476386 0.39414065] | 1H NMR | 400 MHz | CDCl3 | 9.02 (s, 1H), 8.77 (d, J = 7.6 Hz, 2H), 8.10 (s, 1H), 7.60-7.51 (m, 3H), 5.87-5.75 (m, 2H), 4.86 (d, J = 4.4 Hz, 2H), 3.71 (s, 6H), 3.47 (t, J = 7.2 Hz, 1H), 2.69 (t, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 9.02, 9.02), ('d', ['7.6Hz'], '2H', 8.77, 8.77), ('s', [], '1H', 8.1, 8.1), ('m', [], '3H', 7.6, 7.51), ('m', [], '2H', 5.87, 5.75), ('d', ['4.4Hz'], '2H', 4.86, 4.86), ('s', [], '6H', 3.71, 3.71), ('t', ['7.2Hz'], '1H', 3.47, 3.47), ('t', ['6.4Hz'], '2H', 2.69, 2.69)] | 20 | 11 | 20 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(-c3ccccc3)ncnc12)C(OC)=O)C | 6 | 6 | [0.14857395 0.25078126 0.27505511 0.35546879] | [0.14857395 0.38085941 0.32476386 0.39414065] | 13C NMR | 100 MHz | CDCl3 | 168.9, 154.9, 152.4, 152.2, 143.9, 135.6, 131.8, 131.0, 131.0, 129.7, 128.6, 126.5, 52.7, 51.0, 45.0, 31.3 | null | [(168.9, None, None), (154.9, None, None), (152.4, None, None), (152.2, None, None), (143.9, None, None), (135.6, None, None), (131.8, None, None), (131.0, None, None), (131.0, None, None), (129.7, None, None), (128.6, None, None), (126.5, None, None), (52.7, None, None), (51.0, None, None), (45.0, None, None), (31.3, ... | 20 | 16 | 16 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(-c3cc4ccccc4c4ccccc34)ncnc12)C(OCC)=O)CC | 6 | 6 | [0.14940243 0.5621094 0.29272935 0.6816407 ] | [0.14802163 0.71328126 0.84836274 0.89453132] | 1H NMR | 400 MHz | CDCl3 | 9.17 (s, 1H), 8.77 (dd, J = 19.6, 8.4 Hz, 2H), 8.27 (s, 1H), 8.22 (d, J = 8.0 Hz, 1H), 8.11 (s, 1H), 7.98 (d, J = 7.6 Hz, 1H), 7.75-7.55 (m, 4H), 5.92-5.83 (m, 2H), 4.92 (d, J = 3.2 Hz, 2H), 4.23-4.14 (m, 4H), 3.45 (t, J = 7.2 Hz, 1H), 2.71 (t, J = 5.6 Hz, 2H), 1.24 (t, J = 7.2 Hz, 6H) | null | [('s', [], '1H', 9.17, 9.17), ('dd', ['19.6Hz', '8.4Hz'], '2H', 8.77, 8.77), ('s', [], '1H', 8.27, 8.27), ('d', ['8.0Hz'], '1H', 8.22, 8.22), ('s', [], '1H', 8.11, 8.11), ('d', ['7.6Hz'], '1H', 7.98, 7.98), ('m', [], '4H', 7.75, 7.55), ('m', [], '2H', 5.92, 5.83), ('d', ['3.2Hz'], '2H', 4.92, 4.92), ('m', [], '4H', 4.2... | 28 | 18 | 28 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(-c3cc4ccccc4c4ccccc34)ncnc12)C(OCC)=O)CC | 6 | 6 | [0.14940243 0.5621094 0.29272935 0.6816407 ] | [0.14802163 0.71328126 0.84836274 0.89453132] | 13C NMR | 100 MHz | CDCl3 | 168.5, 158.0, 152.3, 151.9, 144.4, 132.9, 132.3, 131.3, 131.3, 131.1, 130.9, 129.6, 129.6, 128.5, 127.7, 126.8, 126.8, 126.7, 126.5, 126.2, 122.9, 122.6, 61.6, 51.3, 45.2, 31.2, 14.1 | null | [(168.5, None, None), (158.0, None, None), (152.3, None, None), (151.9, None, None), (144.4, None, None), (132.9, None, None), (132.3, None, None), (131.3, None, None), (131.3, None, None), (131.1, None, None), (130.9, None, None), (129.6, None, None), (129.6, None, None), (128.5, None, None), (127.7, None, None), (126... | 30 | 27 | 27 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(OCC)=O)CC | 7 | 7 | [0.14940243 0.12421876 0.28389222 0.20703127] | [0.14995474 0.21914064 0.32421155 0.23085939] | 1H NMR | 400 MHz | CDCl3 | 7.53 (s, 1H), 5.84-5.73 (m, 2H), 4.87 (d, J = 4.0 Hz, 2H), 4.21-4.13 (m, 4H), 3.58 (s, 3H), 3.42-3.38 (m, 4H), 2.66 (t, J = 6.4 Hz, 2H), 1.24 (t, J = 7.2 Hz, 6H) | null | [('s', [], '1H', 7.53, 7.53), ('m', [], '2H', 5.84, 5.73), ('d', ['4.0Hz'], '2H', 4.87, 4.87), ('m', [], '4H', 4.21, 4.13), ('s', [], '3H', 3.58, 3.58), ('m', [], '4H', 3.42, 3.38), ('t', ['6.4Hz'], '2H', 2.66, 2.66), ('t', ['7.2Hz'], '6H', 1.24, 1.24)] | 24 | 10 | 24 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(OCC)=O)CC | 7 | 7 | [0.14940243 0.12421876 0.28389222 0.20703127] | [0.14995474 0.21914064 0.32421155 0.23085939] | 13C NMR | 100 MHz | CDCl3 | 168.6, 155.2, 151.7, 148.8, 140.5, 132.2, 126.8, 106.8, 61.6, 51.3, 48.3, 31.2, 29.8, 28.0, 14.1 | null | [(168.6, None, None), (155.2, None, None), (151.7, None, None), (148.8, None, None), (140.5, None, None), (132.2, None, None), (126.8, None, None), (106.8, None, None), (61.6, None, None), (51.3, None, None), (48.3, None, None), (31.2, None, None), (29.8, None, None), (28.0, None, None), (14.1, None, None)] | 18 | 15 | 15 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1c(Cl)nc2ccccc12)C(OC)=O)C | 7 | 7 | [0.14940243 0.39609377 0.27063657 0.46953128] | [0.14802163 0.48750004 0.31040356 0.50000004] | 1H NMR | 400 MHz | CDCl3 | 7.71-7.69 (m, 1H), 7.30-7.26 (m, 3H), 5.71-5.56 (m, 2H), 4.76 (d, J = 5.2 Hz, 2H), 3.66 (s, 6H), 3.41 (t, J = 7.2 Hz, 1H), 2.64 (t, J = 7.2 Hz, 2H) | null | [('m', [], '1H', 7.71, 7.69), ('m', [], '3H', 7.3, 7.26), ('m', [], '2H', 5.71, 5.56), ('d', ['5.2Hz'], '2H', 4.76, 4.76), ('s', [], '6H', 3.66, 3.66), ('t', ['7.2Hz'], '1H', 3.41, 3.41), ('t', ['7.2Hz'], '2H', 2.64, 2.64)] | 17 | 10 | 17 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1c(Cl)nc2ccccc12)C(OC)=O)C | 7 | 7 | [0.14940243 0.39609377 0.27063657 0.46953128] | [0.14802163 0.48750004 0.31040356 0.50000004] | 13C NMR | 100 MHz | CDCl3 | 168.9, 141.7, 140.3, 134.8, 130.2, 126.1, 123.2, 122.7, 119.5, 109.6, 52.5, 51.1, 45.8, 31.2 | null | [(168.9, None, None), (141.7, None, None), (140.3, None, None), (134.8, None, None), (130.2, None, None), (126.1, None, None), (123.2, None, None), (122.7, None, None), (119.5, None, None), (109.6, None, None), (52.5, None, None), (51.1, None, None), (45.8, None, None), (31.2, None, None)] | 16 | 14 | 14 |
10.1039_c4cc09844g | CCOC(=O)C(C/C=C/Cn1cnc([N+](=O)[O-])c1)C(OCC)=O | 7 | 7 | [0.14912627 0.63515626 0.26953192 0.71171878] | [0.14802163 0.72812506 0.31095588 0.74140629] | 1H NMR | 400 MHz | CDCl3 | 8.00 (s, 1H), 7.58 (s, 1H), 5.79-5.68 (m, 2H), 4.91 (d, J = 4.4 Hz, 2H), 4.22-4.14 (m, 4H), 3.39 (t, J = 6.4 Hz, 1H), 2.65 (t, J = 7.2 Hz, 2H), 1.25 (t, J = 7.2 Hz, 6H) | null | [('s', [], '1H', 8.0, 8.0), ('s', [], '1H', 7.58, 7.58), ('m', [], '2H', 5.79, 5.68), ('d', ['4.4Hz'], '2H', 4.91, 4.91), ('m', [], '4H', 4.22, 4.14), ('t', ['6.4Hz'], '1H', 3.39, 3.39), ('t', ['7.2Hz'], '2H', 2.65, 2.65), ('t', ['7.2Hz'], '6H', 1.25, 1.25)] | 19 | 9 | 19 |
10.1039_c4cc09844g | CCOC(=O)C(C/C=C/Cn1cnc([N+](=O)[O-])c1)C(OCC)=O | 7 | 7 | [0.14912627 0.63515626 0.26953192 0.71171878] | [0.14802163 0.72812506 0.31095588 0.74140629] | 13C NMR | 100 MHz | CDCl3 | 168.5, 140.7, 133.5, 132.7, 125.9, 61.6, 51.2, 49.4, 31.1, 14.0 | null | [(168.5, None, None), (140.7, None, None), (133.5, None, None), (132.7, None, None), (125.9, None, None), (61.6, None, None), (51.2, None, None), (49.4, None, None), (31.1, None, None), (14.0, None, None)] | 14 | 11 | 10 |
10.1039_c4cc09844g | CCOC(=O)C(C/C=C/Cn1cnc2ncnc(Cl)c12)C(OCC)=O | 8 | 8 | [0.1488501 0.09423829 0.26787497 0.1723633 ] | [0.1488501 0.20078125 0.31620293 0.21328126] | 1H NMR | 400 MHz | CDCl3 | 8.76 (s, 1H), 8.26 (s, 1H), 5.72-5.70 (m, 2H), 5.02 (d, J = 5.2 Hz, 2H), 4.27-4.18 (m, 4H), 3.50 (t, J = 7.2 Hz, 1H), 2.86 (t, J = 6.4 Hz, 2H), 1.28 (t, J = 7.2 Hz, 6H) | null | [('s', [], '1H', 8.76, 8.76), ('s', [], '1H', 8.26, 8.26), ('m', [], '2H', 5.72, 5.7), ('d', ['5.2Hz'], '2H', 5.02, 5.02), ('m', [], '4H', 4.27, 4.18), ('t', ['7.2Hz'], '1H', 3.5, 3.5), ('t', ['6.4Hz'], '2H', 2.86, 2.86), ('t', ['7.2Hz'], '6H', 1.28, 1.28)] | 19 | 9 | 19 |
10.1039_c4cc09844g | CCOC(=O)C(C/C=C/Cn1cnc2ncnc(Cl)c12)C(OCC)=O | 8 | 8 | [0.1488501 0.09423829 0.26787497 0.1723633 ] | [0.1488501 0.20078125 0.31620293 0.21328126] | 13C NMR | 100 MHz | CDCl3 | 168.7, 151.9, 151.7, 150.9, 145.3, 131.6, 130.9, 125.3, 61.8, 51.1, 40.9, 26.8, 14.1 | null | [(168.7, None, None), (151.9, None, None), (151.7, None, None), (150.9, None, None), (145.3, None, None), (131.6, None, None), (130.9, None, None), (125.3, None, None), (61.8, None, None), (51.1, None, None), (40.9, None, None), (26.8, None, None), (14.1, None, None)] | 16 | 13 | 13 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2c(Cl)ncnc12)C(OCC)=O)CC | 8 | 8 | [0.14912627 0.38535158 0.25241002 0.46015626] | [0.14857395 0.47890626 0.32421155 0.49140629] | 1H NMR | 400 MHz | CDCl3 | 8.74 (s, 1H), 8.12 (s, 1H), 6.23-6.22 (m, 1H), 5.38 (d, J = 10.4 Hz, 1H), 5.32-5.28 (m, 2H), 4.23-4.03 (m, 4H), 3.20 (t, J = 7.4 Hz, 1H), 2.73 (t, J = 8.0 Hz, 2H), 1.26-1.17 (m, 6H) | null | [('s', [], '1H', 8.74, 8.74), ('s', [], '1H', 8.12, 8.12), ('m', [], '1H', 6.23, 6.22), ('d', ['10.4Hz'], '1H', 5.38, 5.38), ('m', [], '2H', 5.32, 5.28), ('m', [], '4H', 4.23, 4.03), ('t', ['7.4Hz'], '1H', 3.2, 3.2), ('t', ['8.0Hz'], '2H', 2.73, 2.73), ('m', [], '6H', 1.26, 1.17)] | 19 | 9 | 19 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2c(Cl)ncnc12)C(OCC)=O)CC | 8 | 8 | [0.14912627 0.38535158 0.25241002 0.46015626] | [0.14857395 0.47890626 0.32421155 0.49140629] | 13C NMR | 100 MHz | CDCl3 | 168.1, 168.1, 151.8, 151.5, 151.0, 143.8, 134.1, 131.6, 119.6, 61.9, 61.8, 56.5, 48.6, 32.6, 13.9, 13.8 | null | [(168.1, None, None), (168.1, None, None), (151.8, None, None), (151.5, None, None), (151.0, None, None), (143.8, None, None), (134.1, None, None), (131.6, None, None), (119.6, None, None), (61.9, None, None), (61.8, None, None), (56.5, None, None), (48.6, None, None), (32.6, None, None), (13.9, None, None), (13.8, Non... | 16 | 13 | 16 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2c(Cl)ncnc12 | 8 | 8 | [0.1488501 0.65468751 0.25489544 0.72968754] | [0.14912627 0.74765631 0.32504003 0.76015626] | 1H NMR | 400 MHz | CDCl3 | 8.74 (s, 1H), 8.12 (s,1H), 6.23-6.14 (m, 1H), 5.38 (d, J = 10.4 Hz, 1H), 5.32-5.28 (m, 2H), 3.73 (s, 3H), 3.63 (s, 3H), 3.24 (t, J = 7.2 Hz, 1H), 2.75 (t, J = 7.6 Hz, 2H) | null | [('s', [], '1H', 8.74, 8.74), ('s', [], '1H', 8.12, 8.12), ('m', [], '1H', 6.23, 6.14), ('d', ['10.4Hz'], '1H', 5.38, 5.38), ('m', [], '2H', 5.32, 5.28), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 3.63, 3.63), ('t', ['7.2Hz'], '1H', 3.24, 3.24), ('t', ['7.6Hz'], '2H', 2.75, 2.75)] | 15 | 8 | 15 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2c(Cl)ncnc12 | 8 | 8 | [0.1488501 0.65468751 0.25489544 0.72968754] | [0.14912627 0.74765631 0.32504003 0.76015626] | 13C NMR | 100 MHz | CDCl3 | 168.5, 168.5, 151.9, 151.5, 151.2, 143.8, 134.0, 131.7, 119.8, 56.5, 52.9, 52.9, 48.3, 32.8 | null | [(168.5, None, None), (168.5, None, None), (151.9, None, None), (151.5, None, None), (151.2, None, None), (143.8, None, None), (134.0, None, None), (131.7, None, None), (119.8, None, None), (56.5, None, None), (52.9, None, None), (52.9, None, None), (48.3, None, None), (32.8, None, None)] | 14 | 12 | 14 |
10.1039_c4cc09844g | CC(C)OC(C(CC(C=C)n1c2c(c(Cl)ncn2)nc1)C(=O)OC(C)C)=O | 9 | 9 | [0.1488501 0.1169922 0.25351465 0.19199219] | [0.1488501 0.20976564 0.32531618 0.22304689] | 1H NMR | 400 MHz | CDCl3 | 8.73 (s, 1H), 8.13 (s, 1H), 6.23-6.14 (m, 1H), 5.37 (dd, J = 10.4, 0.7 Hz, 1H), 5.31-5.27 (m, 2H), 5.10-5.00 (m, 1H), 4.98-4.89 (m, 1H), 3.11 (t, J = 7.2 Hz, 1H), 2.70 (t, J = 7.2 Hz, 2H), 1.24-1.14 (m, 12H) | null | [('s', [], '1H', 8.73, 8.73), ('s', [], '1H', 8.13, 8.13), ('m', [], '1H', 6.23, 6.14), ('dd', ['10.4Hz', '0.7Hz'], '1H', 5.37, 5.37), ('m', [], '2H', 5.31, 5.27), ('m', [], '1H', 5.1, 5.0), ('m', [], '1H', 4.98, 4.89), ('t', ['7.2Hz'], '1H', 3.11, 3.11), ('t', ['7.2Hz'], '2H', 2.7, 2.7), ('m', [], '12H', 1.24, 1.14)] | 23 | 9 | 23 |
10.1039_c4cc09844g | CC(C)OC(C(CC(C=C)n1c2c(c(Cl)ncn2)nc1)C(=O)OC(C)C)=O | 9 | 9 | [0.1488501 0.1169922 0.25351465 0.19199219] | [0.1488501 0.20976564 0.32531618 0.22304689] | 13C NMR | 100 MHz | CDCl3 | 167.8, 167.7, 151.9, 151.5, 151.2, 143.8, 134.2, 131.7, 119.7, 69.7, 69.6, 56.6, 49.0, 32.6, 21.6, 21.5, 21.5, 21.4 | null | [(167.8, None, None), (167.7, None, None), (151.9, None, None), (151.5, None, None), (151.2, None, None), (143.8, None, None), (134.2, None, None), (131.7, None, None), (119.7, None, None), (69.7, None, None), (69.6, None, None), (56.6, None, None), (49.0, None, None), (32.6, None, None), (21.6, None, None), (21.5, Non... | 18 | 13 | 18 |
10.1039_c4cc09844g | CC(C)(C)OC(C(CC(C=C)n1c2c(c(Cl)ncn2)nc1)C(OC(C)(C)C)=O)=O | 9 | 9 | [0.1488501 0.39472657 0.25710473 0.46953128] | [0.14802163 0.48828129 0.32476386 0.50078128] | 1H NMR | 400 MHz | CDCl3 | 8.74 (s, 1H), 8.13 (s, 1H), 6.23-6.14 (m, 1H), 5.36 (d, J = 10.0 Hz, 1H), 5.30-5.26 (m, 2H), 2.99 (t, J = 7.2 Hz, 1H), 2.62 (t, J = 7.6 Hz, 2H), 1.45 (s, 9H), 1.39 (s, 9H) | null | [('s', [], '1H', 8.74, 8.74), ('s', [], '1H', 8.13, 8.13), ('m', [], '1H', 6.23, 6.14), ('d', ['10.0Hz'], '1H', 5.36, 5.36), ('m', [], '2H', 5.3, 5.26), ('t', ['7.2Hz'], '1H', 2.99, 2.99), ('t', ['7.6Hz'], '2H', 2.62, 2.62), ('s', [], '9H', 1.45, 1.45), ('s', [], '9H', 1.39, 1.39)] | 27 | 8 | 27 |
10.1039_c4cc09844g | CC(C)(C)OC(C(CC(C=C)n1c2c(c(Cl)ncn2)nc1)C(OC(C)(C)C)=O)=O | 9 | 9 | [0.1488501 0.39472657 0.25710473 0.46953128] | [0.14802163 0.48828129 0.32476386 0.50078128] | 13C NMR | 100 MHz | CDCl3 | 167.6, 167.5, 151.9,151.6, 151.2, 143.8, 134.4, 131.8, 119.5, 82.4, 82.4, 56.6, 50.5, 32.8, 27.8, 27.8 | null | [(167.6, None, None), (167.5, None, None), (151.9, None, None), (151.6, None, None), (151.2, None, None), (143.8, None, None), (134.4, None, None), (131.8, None, None), (119.5, None, None), (82.4, None, None), (82.4, None, None), (56.6, None, None), (50.5, None, None), (32.8, None, None), (27.8, None, None), (27.8, Non... | 20 | 13 | 16 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2c(I)ncnc12 | 9 | 9 | [0.1488501 0.67265628 0.25489544 0.74765631] | [0.14829779 0.76601564 0.32393538 0.77851567] | 1H NMR | 400 MHz | CDCl3 | 8.62 (s, 1H), 8.12 (s, 1H), 6.22-6.14 (m, 1H), 5.39-5.24 (m, 3H), 3.73 (s, 3H), 3.63 (s, 3H), 3.23 (t, J = 7.4 Hz, 1H), 2.74 (t, J = 7.4 Hz, 2H) | null | [('s', [], '1H', 8.62, 8.62), ('s', [], '1H', 8.12, 8.12), ('m', [], '1H', 6.22, 6.14), ('m', [], '3H', 5.39, 5.24), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 3.63, 3.63), ('t', ['7.4Hz'], '1H', 3.23, 3.23), ('t', ['7.4Hz'], '2H', 2.74, 2.74)] | 15 | 8 | 15 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2c(I)ncnc12 | 9 | 9 | [0.1488501 0.67265628 0.25489544 0.74765631] | [0.14829779 0.76601564 0.32393538 0.77851567] | 13C NMR | 100 MHz | CDCl3 | 168.6, 168.5, 152.0, 147.8, 143.1, 138.7, 134.0, 122.4, 119.8, 56.6, 53.0, 52.9, 48.3, 32.8 | null | [(168.6, None, None), (168.5, None, None), (152.0, None, None), (147.8, None, None), (143.1, None, None), (138.7, None, None), (134.0, None, None), (122.4, None, None), (119.8, None, None), (56.6, None, None), (53.0, None, None), (52.9, None, None), (48.3, None, None), (32.8, None, None)] | 14 | 12 | 14 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2c(OCC)ncnc12)C(OCC)=O)CC | 10 | 10 | [0.1488501 0.11640626 0.25241002 0.19140627] | [0.1488501 0.21015626 0.32504003 0.22304689] | 1H NMR | 400 MHz | CDCl3 | 8.50 (s, 1H), 7.90 (s, 1H), 6.22-6.13 (m, 1H), 5.33-5.21 (m, 3H), 4.66 (q, J = 7.2 Hz, 2H), 4.22-4.03 (m, 4H), 3.17 (t, J = 7.2 Hz, 1H), 2.70 (t, J = 7.4 Hz, 2H), 1.51 (t, J = 7.2 Hz, 3H), 1.21 (dt, J = 19.9, 7.1 Hz, 6H) | null | [('s', [], '1H', 8.5, 8.5), ('s', [], '1H', 7.9, 7.9), ('m', [], '1H', 6.22, 6.13), ('m', [], '3H', 5.33, 5.21), ('q', ['7.2Hz'], '2H', 4.66, 4.66), ('m', [], '4H', 4.22, 4.03), ('t', ['7.2Hz'], '1H', 3.17, 3.17), ('t', ['7.4Hz'], '2H', 2.7, 2.7), ('t', ['7.2Hz'], '3H', 1.51, 1.51), ('dt', ['19.9Hz', '7.1Hz'], '6H', 1.... | 24 | 11 | 24 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2c(OCC)ncnc12)C(OCC)=O)CC | 10 | 10 | [0.1488501 0.11640626 0.25241002 0.19140627] | [0.1488501 0.21015626 0.32504003 0.22304689] | 13C NMR | 100 MHz | CDCl3 | 168.4, 168.3, 160.9, 152.1, 151.8, 140.6, 134.8, 121.6, 118.8, 63.1, 61.9, 61.9, 55.8, 48.6, 32.9, 14.5, 14.0, 13.9 | null | [(168.4, None, None), (168.3, None, None), (160.9, None, None), (152.1, None, None), (151.8, None, None), (140.6, None, None), (134.8, None, None), (121.6, None, None), (118.8, None, None), (63.1, None, None), (61.9, None, None), (61.9, None, None), (55.8, None, None), (48.6, None, None), (32.9, None, None), (14.5, Non... | 18 | 15 | 18 |
10.1039_c4cc09844g | C=CC(CC(C(OCC)=O)C(OCC)=O)n1cnc2c(N3CCCCC3)nc(Cl)nc21 | 10 | 10 | [0.14912627 0.39648441 0.26842729 0.48867189] | [0.14912627 0.50625001 0.32393538 0.51875004] | 1H NMR | 400 MHz | CDCl3 | 7.66 (s, 1H), 6.15-6.06 (m, 1H), 5.32-5.21 (m, 2H), 5.19-5.15 (m, 1H), 4.28-4.01 (m, 8H), 3.16 (dd, J = 8.0, 6.4 Hz, 1H), 2.70-2.51 (m, 2H), 1.72-1.69 (m, 6H), 1.26 (t, J = 7.4 Hz, 3H), 1.19 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 7.66, 7.66), ('m', [], '1H', 6.15, 6.06), ('m', [], '2H', 5.32, 5.21), ('m', [], '1H', 5.19, 5.15), ('m', [], '8H', 4.28, 4.01), ('dd', ['8.0Hz', '6.4Hz'], '1H', 3.16, 3.16), ('m', [], '2H', 2.7, 2.51), ('m', [], '6H', 1.72, 1.69), ('t', ['7.4Hz'], '3H', 1.26, 1.26), ('t', ['7.4Hz'], '3H', 1.19, 1.19)] | 28 | 11 | 28 |
10.1039_c4cc09844g | C=CC(CC(C(OCC)=O)C(OCC)=O)n1cnc2c(N3CCCCC3)nc(Cl)nc21 | 10 | 10 | [0.14912627 0.39648441 0.26842729 0.48867189] | [0.14912627 0.50625001 0.32393538 0.51875004] | 13C NMR | 100 MHz | CDCl3 | 168.4, 168.3, 154.0, 153.8, 151.9, 136.5, 135.0, 118.5, 61.9, 61.8, 54.7, 48.6, 33.1, 26.1, 24.6, 13.9, 13.9 | null | [(168.4, None, None), (168.3, None, None), (154.0, None, None), (153.8, None, None), (151.9, None, None), (136.5, None, None), (135.0, None, None), (118.5, None, None), (61.9, None, None), (61.8, None, None), (54.7, None, None), (48.6, None, None), (33.1, None, None), (26.1, None, None), (24.6, None, None), (13.9, None... | 21 | 16 | 17 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2c(C3CCCC3)ncnc12)C(OCC)=O)CC | 10 | 10 | [0.14857395 0.69453129 0.2518577 0.78203128] | [0.14829779 0.80312501 0.32476386 0.81562504] | 1H NMR | 400 MHz | CDCl3 | 8.87 (s, 1H), 8.00 (s, 1H), 6.24-6.15 (m, 1H), 5.35-5.25 (m, 3H), 4.22-4.14 (m, 2H), 4.11-3.99 (m, 2H), 3.93-3.84 (m, 1H), 3.22 (t, J = 7.2 Hz, 1H), 2.79-2.67 (m, 2H), 2.17-1.76 (m, 8H), 1.23 (t, J = 7.2 Hz, 3H), 1.16 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 8.87, 8.87), ('s', [], '1H', 8.0, 8.0), ('m', [], '1H', 6.24, 6.15), ('m', [], '3H', 5.35, 5.25), ('m', [], '2H', 4.22, 4.14), ('m', [], '2H', 4.11, 3.99), ('m', [], '1H', 3.93, 3.84), ('t', ['7.2Hz'], '1H', 3.22, 3.22), ('m', [], '2H', 2.79, 2.67), ('m', [], '8H', 2.17, 1.76), ('t', ['7.2Hz'], '3H', 1... | 28 | 12 | 28 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2c(C3CCCC3)ncnc12)C(OCC)=O)CC | 10 | 10 | [0.14857395 0.69453129 0.2518577 0.78203128] | [0.14829779 0.80312501 0.32476386 0.81562504] | 13C NMR | 100 MHz | CDCl3 | 168.4, 168.3, 166.4, 152.5, 150.4, 142.0, 134.8, 132.3, 119.0, 61.9, 61.8, 55.7, 48.8, 42.6, 32.8, 32.8, 26.3,14.0, 13.9 | null | [(168.4, None, None), (168.3, None, None), (166.4, None, None), (152.5, None, None), (150.4, None, None), (142.0, None, None), (134.8, None, None), (132.3, None, None), (119.0, None, None), (61.9, None, None), (61.8, None, None), (55.7, None, None), (48.8, None, None), (42.6, None, None), (32.8, None, None), (32.8, Non... | 21 | 16 | 19 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2c(-c3cc4ccccc4c4ccccc34)ncnc12)C(OCC)=O)CC | 11 | 11 | [0.14940243 0.20429688 0.26953192 0.30820315] | [0.14857395 0.33007812 0.32476386 0.34375004] | 1H NMR | 400 MHz | CDCl3 | 9.16 (s, 1H), 8.77 (dd, J = 20.0, 8.0 Hz, 2H), 8.29-8.25 (m, 2H), 8.12 (s, 1H), 7.99 (d, J = 7.6 Hz, 1H), 7.73-7.56 (m, 4H), 6.32-6.24 (m, 1H), 5.44-5.35 (m, 3H), 4.27-4.07 (m, 4H), 3.33 (t, J = 7.2 Hz, 1H), 2.88-2.76 (m, 2H), 1.29-1.20 (m, 6H) | null | [('s', [], '1H', 9.16, 9.16), ('dd', ['20.0Hz', '8.0Hz'], '2H', 8.77, 8.77), ('m', [], '2H', 8.29, 8.25), ('s', [], '1H', 8.12, 8.12), ('d', ['7.6Hz'], '1H', 7.99, 7.99), ('m', [], '4H', 7.73, 7.56), ('m', [], '1H', 6.32, 6.24), ('m', [], '3H', 5.44, 5.35), ('m', [], '4H', 4.27, 4.07), ('t', ['7.2Hz'], '1H', 3.33, 3.33... | 28 | 18 | 28 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2c(-c3cc4ccccc4c4ccccc34)ncnc12)C(OCC)=O)CC | 11 | 11 | [0.14940243 0.20429688 0.26953192 0.30820315] | [0.14857395 0.33007812 0.32476386 0.34375004] | 13C NMR | 100 MHz | CDCl3 | 168.4, 168.3, 158.2, 152.3, 151.9, 143.3, 143.3, 134.6, 132.9, 131.3, 131.2, 131.2, 131.0, 131.0, 129.6, 127.8, 126.8, 126.8, 126.7, 126.5, 122.9, 122.6, 119.4, 62.0, 61.9, 56.0, 48.8, 32.8, 14.0, 14.0 | null | [(168.4, None, None), (168.3, None, None), (158.2, None, None), (152.3, None, None), (151.9, None, None), (143.3, None, None), (143.3, None, None), (134.6, None, None), (132.9, None, None), (131.3, None, None), (131.2, None, None), (131.2, None, None), (131.0, None, None), (131.0, None, None), (129.6, None, None), (127... | 30 | 27 | 30 |
10.1039_c4cc09844g | C=CC(CC(C(OCC)=O)C(OCC)=O)n1cnc2ccccc12 | 11 | 11 | [0.14912627 0.54765628 0.24854379 0.61015628] | [0.14912627 0.63593754 0.30985125 0.6484375 ] | 1H NMR | 400 MHz | CDCl3 | 7.93 (s, 1H), 7.83-7.80 (m, 1H), 7.42-7.40 (m, 1H), 7.31-7.28 (m, 2H), 6.12-6.04 (m, 1H), 5.35 (dd, J = 10.4, 1.2 Hz, 1H), 5.23 (dd, J = 17.2, 1.2 Hz, 1H), 5.06-5.01 (m, 1H), 4.21-4.03 (m, 4H), 3.18 (dd, J = 8.0, 6.4 Hz, 1H), 2.73-2.59 (m, 2H), 1.24-1.18 (m, 6H) | null | [('s', [], '1H', 7.93, 7.93), ('m', [], '1H', 7.83, 7.8), ('m', [], '1H', 7.42, 7.4), ('m', [], '2H', 7.31, 7.28), ('m', [], '1H', 6.12, 6.04), ('dd', ['10.4Hz', '1.2Hz'], '1H', 5.35, 5.35), ('dd', ['17.2Hz', '1.2Hz'], '1H', 5.23, 5.23), ('m', [], '1H', 5.06, 5.01), ('m', [], '4H', 4.21, 4.03), ('dd', ['8.0Hz', '6.4Hz'... | 22 | 12 | 22 |
10.1039_c4cc09844g | C=CC(CC(C(OCC)=O)C(OCC)=O)n1cnc2ccccc12 | 11 | 11 | [0.14912627 0.54765628 0.24854379 0.61015628] | [0.14912627 0.63593754 0.30985125 0.6484375 ] | 13C NMR | 100 MHz | CDCl3 | 168.6, 168.4, 144.0, 141.4, 135.0, 133.1, 123.0, 122.4, 120.6, 118.7, 110.5, 61.9, 61.8, 56.1, 48.5, 32.6, 14.0, 13.9 | null | [(168.6, None, None), (168.4, None, None), (144.0, None, None), (141.4, None, None), (135.0, None, None), (133.1, None, None), (123.0, None, None), (122.4, None, None), (120.6, None, None), (118.7, None, None), (110.5, None, None), (61.9, None, None), (61.8, None, None), (56.1, None, None), (48.5, None, None), (32.6, N... | 18 | 15 | 18 |
10.1039_c4cc09844g | C=CC(N1C2C(=CC(=C(C=2)C)C)N=C1)CC(C(=O)OCC)C(=O)OCC | 12 | 12 | [0.14829779 0.12089845 0.26124712 0.18417969] | [0.1488501 0.20976564 0.31067973 0.22304689] | 1H NMR | 400 MHz | CDCl3 | 7.79 (s, 1H), 7.55 (s, 1H), 7.13 (s, 1H), 6.09-6.01 (m, 1H), 5.30 (dd, J = 10.4, 1.2 Hz, 1H), 5.18 (dd, J = 17.2, 1.2 Hz, 1H), 4.98-4.93 (m, 1H), 4.21-4.05 (m, 4H), 3.16-3.13 (m, 1H), 2.69-2.56 (m, 2H), 2.36-2.35 (m, 6H), 1.23-1.16 (m, 6H) | null | [('s', [], '1H', 7.79, 7.79), ('s', [], '1H', 7.55, 7.55), ('s', [], '1H', 7.13, 7.13), ('m', [], '1H', 6.09, 6.01), ('dd', ['10.4Hz', '1.2Hz'], '1H', 5.3, 5.3), ('dd', ['17.2Hz', '1.2Hz'], '1H', 5.18, 5.18), ('m', [], '1H', 4.98, 4.93), ('m', [], '4H', 4.21, 4.05), ('m', [], '1H', 3.16, 3.13), ('m', [], '2H', 2.69, 2.... | 26 | 12 | 26 |
10.1039_c4cc09844g | C=CC(N1C2C(=CC(=C(C=2)C)C)N=C1)CC(C(=O)OCC)C(=O)OCC | 12 | 12 | [0.14829779 0.12089845 0.26124712 0.18417969] | [0.1488501 0.20976564 0.31067973 0.22304689] | 13C NMR | 100 MHz | CDCl3 | 168.5, 168.3, 142.4, 140.6, 135.1, 132.0, 131.4, 131.3, 120.3, 118.2, 110.5, 61.7, 61.7, 55.9, 48.4, 32.4, 20.5, 20.1, 13.8, 13.8 | null | [(168.5, None, None), (168.3, None, None), (142.4, None, None), (140.6, None, None), (135.1, None, None), (132.0, None, None), (131.4, None, None), (131.3, None, None), (120.3, None, None), (118.2, None, None), (110.5, None, None), (61.7, None, None), (61.7, None, None), (55.9, None, None), (48.4, None, None), (32.4, N... | 20 | 17 | 20 |
10.1039_c4cc09844g | C=CC(CC(C(OCC)=O)C(OCC)=O)n1nnc2ccccc12 | 12 | 12 | [0.14940243 0.45625001 0.24826762 0.51875004] | [0.14802163 0.54218754 0.31067973 0.55625002] | 1H NMR | 400 MHz | CDCl3 | 8.06 (d, J = 8.4 Hz, 1H), 7.52-7.44(m, 2H), 7.39-7.35 (m, 1H), 6.22-6.14 (m, 1H), 5.50-5.44 (m, 1H), 5.32 (d, J = 10.4 Hz, 1H), 5.23 (dd, J = 16.8, 0.8 Hz, 1H), 4.20-4.03 (m, 4H), 3.22 (dd, J = 8.4, 6.4 Hz, 1H), 2.96-2.88 (m, 1H), 2.80-2.73 (m, 1H), 1.22-1.17 (m, 6H) | null | [('d', ['8.4Hz'], '1H', 8.06, 8.06), ('m', [], '2H', 7.52, 7.44), ('m', [], '1H', 7.39, 7.35), ('m', [], '1H', 6.22, 6.14), ('m', [], '1H', 5.5, 5.44), ('d', ['10.4Hz'], '1H', 5.32, 5.32), ('dd', ['16.8Hz', '0.8Hz'], '1H', 5.23, 5.23), ('m', [], '4H', 4.2, 4.03), ('dd', ['8.4Hz', '6.4Hz'], '1H', 3.22, 3.22), ('m', [], ... | 21 | 11 | 21 |
10.1039_c4cc09844g | C=CC(CC(C(OCC)=O)C(OCC)=O)n1nnc2ccccc12 | 12 | 12 | [0.14940243 0.45625001 0.24826762 0.51875004] | [0.14802163 0.54218754 0.31067973 0.55625002] | 13C NMR | 100 MHz | CDCl3 | 168.6, 168.4, 146.1, 134.8, 132.5, 127.3, 124.1, 120.1, 118.9, 109.7, 61.7, 61.7, 59.7, 48.4, 32.4, 13.9 | null | [(168.6, None, None), (168.4, None, None), (146.1, None, None), (134.8, None, None), (132.5, None, None), (127.3, None, None), (124.1, None, None), (120.1, None, None), (118.9, None, None), (109.7, None, None), (61.7, None, None), (61.7, None, None), (59.7, None, None), (48.4, None, None), (32.4, None, None), (13.9, No... | 17 | 14 | 16 |
10.1039_c4cc09844g | [N+](c1ccc2ncn(C(C=C)CC(C(OCC)=O)C(OCC)=O)c2c1)(=O)[O-] | 12 | 12 | [0.1488501 0.75234376 0.27643591 0.81484376] | [0.14829779 0.84062503 0.31150819 0.85312506] | 1H NMR | 400 MHz | CDCl3 | 8.38 (d, J = 2.0 Hz, 1H), 8.23 (dd, J = 9.2, 2.0 Hz,1H), 8.17 (s, 1H), 7.88 (d, J = 8.8 Hz, 1H), 6.13-6.05 (m, 1H), 5.46 (dd, J = 10.4, 1.2 Hz, 1H), 5.31 (dd, J = 17.2, 1.6 Hz, 1H), 5.15-5.10 (m, 1H), 4.24-4.09 (m, 4H), 3.20 (t, J = 7.2 Hz, 1H), 2.69 (t, J = 7.6 Hz, 2H), 1.25-1.20 (m, 6H) | null | [('d', ['2.0Hz'], '1H', 8.38, 8.38), ('dd', ['9.2Hz', '2.0Hz'], '1H', 8.23, 8.23), ('s', [], '1H', 8.17, 8.17), ('d', ['8.8Hz'], '1H', 7.88, 7.88), ('m', [], '1H', 6.13, 6.05), ('dd', ['10.4Hz', '1.2Hz'], '1H', 5.46, 5.46), ('dd', ['17.2Hz', '1.6Hz'], '1H', 5.31, 5.31), ('m', [], '1H', 5.15, 5.1), ('m', [], '4H', 4.24,... | 21 | 11 | 21 |
10.1039_c4cc09844g | [N+](c1ccc2ncn(C(C=C)CC(C(OCC)=O)C(OCC)=O)c2c1)(=O)[O-] | 12 | 12 | [0.1488501 0.75234376 0.27643591 0.81484376] | [0.14829779 0.84062503 0.31150819 0.85312506] | 13C NMR | 100 MHz | CDCl3 | 168.3, 168.1, 148.2, 145.8, 143.9, 134.1, 132.5, 120.8, 119.8, 118.3, 107.5, 62.1, 62.1, 56.8, 48.5, 32.7, 13.9, 13.9 | null | [(168.3, None, None), (168.1, None, None), (148.2, None, None), (145.8, None, None), (143.9, None, None), (134.1, None, None), (132.5, None, None), (120.8, None, None), (119.8, None, None), (118.3, None, None), (107.5, None, None), (62.1, None, None), (62.1, None, None), (56.8, None, None), (48.5, None, None), (32.7, N... | 18 | 15 | 18 |
10.1039_c4cc09844g | CCOC(=O)C(CC(C=C)n1cnc2cc([N+](=O)[O-])ccc12)C(OCC)=O | 13 | 13 | [0.14967859 0.21914064 0.27201737 0.28593751] | [0.14967859 0.31132815 0.31040356 0.32460939] | 1H NMR | 400 MHz | CDCl3 | 8.73 (d, J = 2.0 Hz, 1H), 8.24 (dd, J = 8.8, 2.0 Hz, 1H), 8.11 (s, 1H), 7.52 (d, J = 9.2 Hz,1H), 6.12-6.04 (m,1H), 5.44 (dd, J = 10.4, 1.2 Hz,1H), 5.28 (dd, J = 17.2, 1.2 Hz, 1H), 5.14-5.08 (m, 1H), 4.21-4.07 (m, 4H), 3.20 (t, J = 7.2 Hz, 1H), 2.72-2.59 (m, 2H), 1.22 (q, J = 7.2 Hz, 6H) | null | [('d', ['2.0Hz'], '1H', 8.73, 8.73), ('dd', ['8.8Hz', '2.0Hz'], '1H', 8.24, 8.24), ('s', [], '1H', 8.11, 8.11), ('d', ['9.2Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 6.12, 6.04), ('dd', ['10.4Hz', '1.2Hz'], '1H', 5.44, 5.44), ('dd', ['17.2Hz', '1.2Hz'], '1H', 5.28, 5.28), ('m', [], '1H', 5.14, 5.08), ('m', [], '4H', 4.21... | 21 | 11 | 21 |
10.1039_c4cc09844g | CCOC(=O)C(CC(C=C)n1cnc2cc([N+](=O)[O-])ccc12)C(OCC)=O | 13 | 13 | [0.14967859 0.21914064 0.27201737 0.28593751] | [0.14967859 0.31132815 0.31040356 0.32460939] | 13C NMR | 100 MHz | CDCl3 | 168.2, 168.2, 144.7, 143.8, 143.2, 137.2, 134.0, 119.8, 118.8, 117.2, 110.6, 62.0, 62.0, 56.7, 48.3, 32.5, 13.9, 13.9 | null | [(168.2, None, None), (168.2, None, None), (144.7, None, None), (143.8, None, None), (143.2, None, None), (137.2, None, None), (134.0, None, None), (119.8, None, None), (118.8, None, None), (117.2, None, None), (110.6, None, None), (62.0, None, None), (62.0, None, None), (56.7, None, None), (48.3, None, None), (32.5, N... | 18 | 15 | 18 |
10.1039_c4cc09844g | CCOC(C(CC(C=C)n1cnc2ncnc(Cl)c12)C(OCC)=O)=O | 13 | 13 | [0.14857395 0.52812503 0.25682858 0.58984379] | [0.14967859 0.6171875 0.3507229 0.63125001] | 1H NMR | 400 MHz | CDCl3 | 8.90 (s, 1H), 8.35 (s, 1H), 6.12-6.03 (m, 1H), 5.74 (q, J = 7.2 Hz, 1H), 5.41 (d, J = 10.4 Hz, 1H), 5.22 (d, J = 17.2 Hz, 1H), 4.23-4.05 (m, 4H), 3.31 (t, J = 7.2 Hz, 1H), 2.77-2.68 (m, 2H), 1.25-1.19 (m, 6H) | null | [('s', [], '1H', 8.9, 8.9), ('s', [], '1H', 8.35, 8.35), ('m', [], '1H', 6.12, 6.03), ('q', ['7.2Hz'], '1H', 5.74, 5.74), ('d', ['10.4Hz'], '1H', 5.41, 5.41), ('d', ['17.2Hz'], '1H', 5.22, 5.22), ('m', [], '4H', 4.23, 4.05), ('t', ['7.2Hz'], '1H', 3.31, 3.31), ('m', [], '2H', 2.77, 2.68), ('m', [], '6H', 1.25, 1.19)] | 19 | 9 | 19 |
10.1039_c4cc09844g | CCOC(C(CC(C=C)n1cnc2ncnc(Cl)c12)C(OCC)=O)=O | 13 | 13 | [0.14857395 0.52812503 0.25682858 0.58984379] | [0.14967859 0.6171875 0.3507229 0.63125001] | 13C NMR | 100 MHz | CDCl3 | 168.0, 167.9, 161.6, 152.3, 146.9, 142.7, 134.8, 122.1, 119.8, 62.1, 62.0, 57.3, 48.5, 33.5, 13.8 | null | [(168.0, None, None), (167.9, None, None), (161.6, None, None), (152.3, None, None), (146.9, None, None), (142.7, None, None), (134.8, None, None), (122.1, None, None), (119.8, None, None), (62.1, None, None), (62.0, None, None), (57.3, None, None), (48.5, None, None), (33.5, None, None), (13.8, None, None)] | 16 | 13 | 15 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2ncnc(Cl)c21 | 13 | 13 | [0.1488501 0.79726564 0.26152329 0.85937507] | [0.14857395 0.88593754 0.3507229 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.93(s, 1H), 8.36 (s, 1H), 6.13-6.05 (m, 1H), 5.76 (d, J = 7.6 Hz, 1H), 5.44 (dd, J = 10.4, 1.2 Hz, 1H), 5.25 (dd, J = 17.2, 1.2 Hz, 1H), 3.75 (s, 3H), 3.68 (s, 3H), 3.38 (t, J = 7.2 Hz, 1H), 2.78-2.67 (m, 2H) | null | [('s', [], '1H', 8.93, 8.93), ('s', [], '1H', 8.36, 8.36), ('m', [], '1H', 6.13, 6.05), ('d', ['7.6Hz'], '1H', 5.76, 5.76), ('dd', ['10.4Hz', '1.2Hz'], '1H', 5.44, 5.44), ('dd', ['17.2Hz', '1.2Hz'], '1H', 5.25, 5.25), ('s', [], '3H', 3.75, 3.75), ('s', [], '3H', 3.68, 3.68), ('t', ['7.2Hz'], '1H', 3.38, 3.38), ('m', []... | 15 | 8 | 15 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2ncnc(Cl)c21 | 13 | 13 | [0.1488501 0.79726564 0.26152329 0.85937507] | [0.14857395 0.88593754 0.3507229 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 168.4, 168.3, 161.6, 152.5, 146.8, 142.8, 134.7, 122.1, 120.0, 57.3, 53.1, 53.0, 48.2, 33.7 | null | [(168.4, None, None), (168.3, None, None), (161.6, None, None), (152.5, None, None), (146.8, None, None), (142.8, None, None), (134.7, None, None), (122.1, None, None), (120.0, None, None), (57.3, None, None), (53.1, None, None), (53.0, None, None), (48.2, None, None), (33.7, None, None)] | 14 | 12 | 14 |
10.1039_c4cc09844g | CC(C)OC(C(CC(C=C)n1cnc2ncnc(Cl)c12)C(OC(C)C)=O)=O | 14 | 14 | [0.14912627 0.26269533 0.25959018 0.33066408] | [0.14940243 0.34843753 0.3507229 0.36250001] | 1H NMR | 400 MHz | CDCl3 | 8.90 (s, 1H), 8.36 (s, 1H), 6.11-6.03 (m, 1H), 5.76-5.07 (m, 1H), 5.40 (dd, J = 10.4, 1.2 Hz, 1H), 5.20 (dd, J = 16.8, 1.2 Hz, 1H), 5.07-4.91 (m, 2H), 3.24 (t, J = 7.2 Hz, 1H), 2.76-2.63 (m, 2H), 1.22-1.15(m, 12H) | null | [('s', [], '1H', 8.9, 8.9), ('s', [], '1H', 8.36, 8.36), ('m', [], '1H', 6.11, 6.03), ('m', [], '1H', 5.76, 5.07), ('dd', ['10.4Hz', '1.2Hz'], '1H', 5.4, 5.4), ('dd', ['16.8Hz', '1.2Hz'], '1H', 5.2, 5.2), ('m', [], '2H', 5.07, 4.91), ('t', ['7.2Hz'], '1H', 3.24, 3.24), ('m', [], '2H', 2.76, 2.63), ('m', [], '12H', 1.22... | 23 | 9 | 23 |
10.1039_c4cc09844g | CC(C)OC(C(CC(C=C)n1cnc2ncnc(Cl)c12)C(OC(C)C)=O)=O | 14 | 14 | [0.14912627 0.26269533 0.25959018 0.33066408] | [0.14940243 0.34843753 0.3507229 0.36250001] | 13C NMR | 100 MHz | CDCl3 | 167.6, 161.7, 152.5, 146.9, 142.8, 135.0, 122.2, 119.7, 69.9, 69.9, 57.5, 48.9, 33.4, 21.5, 21.5, 21.4 | null | [(167.6, None, None), (161.7, None, None), (152.5, None, None), (146.9, None, None), (142.8, None, None), (135.0, None, None), (122.2, None, None), (119.7, None, None), (69.9, None, None), (69.9, None, None), (57.5, None, None), (48.9, None, None), (33.4, None, None), (21.5, None, None), (21.5, None, None), (21.4, None... | 18 | 13 | 16 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2ncnc(I)c21 | 14 | 15 | [0.14857395 0.81562504 0.26152329 0.87812504] | [0.1488501 0.0888672 0.35127521 0.10302735] | 1H NMR | 400 MHz | CDCl3 | 8.77 (s, 1H), 8.37 (s, 1H), 6.09-6.03 (m, 2H), 5.40 (d, J = 9.2 Hz, 1H), 5.16 (d, J = 15.6 Hz, 1H), 3.75 (s, 3H), 3.65 (s, 3H), 3.39 (t, J = 7.2 Hz, 1H), 2.83-2.71 (m, 2H) | null | [('s', [], '1H', 8.77, 8.77), ('s', [], '1H', 8.37, 8.37), ('m', [], '2H', 6.09, 6.03), ('d', ['9.2Hz'], '1H', 5.4, 5.4), ('d', ['15.6Hz'], '1H', 5.16, 5.16), ('s', [], '3H', 3.75, 3.75), ('s', [], '3H', 3.65, 3.65), ('t', ['7.2Hz'], '1H', 3.39, 3.39), ('m', [], '2H', 2.83, 2.71)] | 15 | 8 | 15 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2ncnc(I)c21 | 14 | 15 | [0.14857395 0.81562504 0.26152329 0.87812504] | [0.1488501 0.0888672 0.35127521 0.10302735] | 13C NMR | 100 MHz | CDCl3 | 168.4, 168.4, 159.0, 152.7, 146.9, 135.0, 127.6, 119.6, 108.3, 55.0, 53.2, 53.1, 48.2, 33.5 | null | [(168.4, None, None), (168.4, None, None), (159.0, None, None), (152.7, None, None), (146.9, None, None), (135.0, None, None), (127.6, None, None), (119.6, None, None), (108.3, None, None), (55.0, None, None), (53.2, None, None), (53.1, None, None), (48.2, None, None), (33.5, None, None)] | 14 | 12 | 14 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2nc(Cl)nc(Cl)c21 | 15 | 15 | [0.14857395 0.26914065 0.27726439 0.34492188] | [0.14912627 0.35820315 0.35127521 0.37226563] | 1H NMR | 400 MHz | CDCl3 | 8.35 (s, 1H), 6.10-6.01 (m, 1H), 5.68 (q, J = 6.8 Hz, 1H), 5.44 (dd, J = 9.2, 1.2 Hz, 1H), 5.23 (dd, J = 15.6, 1.2 Hz, 1H), 3.73 (s, 3H), 3.68 (s, 3H), 3.35 (t, J = 7.2 Hz, 1H), 2.74-2.69 (m, 2H) | null | [('s', [], '1H', 8.35, 8.35), ('m', [], '1H', 6.1, 6.01), ('q', ['6.8Hz'], '1H', 5.68, 5.68), ('dd', ['9.2Hz', '1.2Hz'], '1H', 5.44, 5.44), ('dd', ['15.6Hz', '1.2Hz'], '1H', 5.23, 5.23), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 3.68, 3.68), ('t', ['7.2Hz'], '1H', 3.35, 3.35), ('m', [], '2H', 2.74, 2.69)] | 14 | 7 | 14 |
10.1039_c4cc09844g | C=CC(CC(C(OC)=O)C(OC)=O)n1cnc2nc(Cl)nc(Cl)c21 | 15 | 15 | [0.14857395 0.26914065 0.27726439 0.34492188] | [0.14912627 0.35820315 0.35127521 0.37226563] | 13C NMR | 100 MHz | CDCl3 | 168.3, 168.3, 163.3, 153.3, 148.1, 143.6, 134.4, 121.4, 120.3, 57.6, 53.2, 53.1, 48.1, 33.6 | null | [(168.3, None, None), (168.3, None, None), (163.3, None, None), (153.3, None, None), (148.1, None, None), (143.6, None, None), (134.4, None, None), (121.4, None, None), (120.3, None, None), (57.6, None, None), (53.2, None, None), (53.1, None, None), (48.1, None, None), (33.6, None, None)] | 14 | 12 | 14 |
10.1039_c4cc09844g | C=CC(CC(C(OCC)=O)C(OCC)=O)n1c(C)nc2ccccc12 | 15 | 15 | [0.14967859 0.53984378 0.25517161 0.59921877] | [0.14857395 0.61640629 0.33304866 0.63125001] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.67 (m, 1H), 7.35-7.33 (m, 1H), 7.23-7.16 (m, 2H), 6.14-6.06 (m, 1H), 5.29 (dd, J = 10.4, 1.2 Hz, 1H), 5.13-5.06 (m, 2H), 4.23-4.06 (m, 2H), 3.98 (q, J = 7.2 Hz, 2H), 3.12-3.01 (m, 1H), 2.84-2.76 (m, 1H), 2.72-2.64 (m, 1H), 2.57 (s, 3H), 1.20 (t, J = 7.2 Hz, 3H), 1.13 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 7.7, 7.67), ('m', [], '1H', 7.35, 7.33), ('m', [], '2H', 7.23, 7.16), ('m', [], '1H', 6.14, 6.06), ('dd', ['10.4Hz', '1.2Hz'], '1H', 5.29, 5.29), ('m', [], '2H', 5.13, 5.06), ('m', [], '2H', 4.23, 4.06), ('q', ['7.2Hz'], '2H', 3.98, 3.98), ('m', [], '1H', 3.12, 3.01), ('m', [], '1H', 2.84, 2.76), ('m',... | 24 | 12 | 24 |
10.1039_c4cc09844g | [N+](c1cn(C(C=C)CC(C(OCC)=O)C(OCC)=O)cn1)(=O)[O-] | 15 | 16 | [0.14912627 0.83515629 0.25627624 0.89921878] | [0.14912627 0.08857423 0.33387714 0.103125 ] | 1H NMR | 400 MHz | CDCl3 | 7.79 (s, 1H), 7.48 (s, 1H), 5.99-5.91 (m, 1H), 5.44 (d, J = 10.4 Hz, 1H), 5.30 (d, J = 17.2 Hz, 1H), 4.83-4.77 (m, 1H), 4.23-4.17 (m, 4H), 3.21 (t, J = 7.2 Hz, 1H), 2.53-2.48 (m, 2H), 1.29-1.25 (m, 6H) | null | [('s', [], '1H', 7.79, 7.79), ('s', [], '1H', 7.48, 7.48), ('m', [], '1H', 5.99, 5.91), ('d', ['10.4Hz'], '1H', 5.44, 5.44), ('d', ['17.2Hz'], '1H', 5.3, 5.3), ('m', [], '1H', 4.83, 4.77), ('m', [], '4H', 4.23, 4.17), ('t', ['7.2Hz'], '1H', 3.21, 3.21), ('m', [], '2H', 2.53, 2.48), ('m', [], '6H', 1.29, 1.25)] | 19 | 9 | 19 |
10.1039_c4cc09844g | [N+](c1cn(C(C=C)CC(C(OCC)=O)C(OCC)=O)cn1)(=O)[O-] | 15 | 16 | [0.14912627 0.83515629 0.25627624 0.89921878] | [0.14912627 0.08857423 0.33387714 0.103125 ] | 13C NMR | 100 MHz | CDCl3 | 168.1, 168.0, 135.1, 134.1, 120.4, 117.6, 62.2, 62.2, 59.1, 48.2, 33.4, 14.0, 14.0 | null | [(168.1, None, None), (168.0, None, None), (135.1, None, None), (134.1, None, None), (120.4, None, None), (117.6, None, None), (62.2, None, None), (62.2, None, None), (59.1, None, None), (48.2, None, None), (33.4, None, None), (14.0, None, None), (14.0, None, None)] | 14 | 11 | 13 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2ccc(Cl)cc12)C(OCC)=O)CC | 16 | 16 | [0.14912627 0.26289063 0.27477897 0.3230469 ] | [0.1488501 0.33945315 0.31150819 0.35195314] | 1H NMR | 400 MHz | CDCl3 | 7.91 (s, 1H), 7.71 (d, J = 8.8 Hz, 1H), 7.38 (d, J = 1.2 Hz, 1H), 7.24 (d, J = 1.6 Hz, 1H), 6.10-6.01 (m, 1H), 5.38 (d, J = 10.4 Hz, 1H), 5.24 (d, J = 17.2 Hz, 1H), 5.00-4.96 (m, 1H), 4.23-4.07 (m, 4H), 3.15 (t, J = 7.2 Hz, 1H), 2.63 (t, J = 7.2 Hz, 2H), 1.25-1.19 (m, 6H) | null | [('s', [], '1H', 7.91, 7.91), ('d', ['8.8Hz'], '1H', 7.71, 7.71), ('d', ['1.2Hz'], '1H', 7.38, 7.38), ('d', ['1.6Hz'], '1H', 7.24, 7.24), ('m', [], '1H', 6.1, 6.01), ('d', ['10.4Hz'], '1H', 5.38, 5.38), ('d', ['17.2Hz'], '1H', 5.24, 5.24), ('m', [], '1H', 5.0, 4.96), ('m', [], '4H', 4.23, 4.07), ('t', ['7.2Hz'], '1H', ... | 21 | 11 | 21 |
10.1039_c4cc09844g | O(C(=O)C(CC(C=C)n1cnc2ccc(Cl)cc12)C(OCC)=O)CC | 16 | 16 | [0.14912627 0.26289063 0.27477897 0.3230469 ] | [0.1488501 0.33945315 0.31150819 0.35195314] | 13C NMR | 100 MHz | CDCl3 | 168.5, 168.3, 142.6, 142.2, 134.6, 133.7, 128.9, 123.2, 121.4, 119.0, 110.6, 62.0, 61.9, 56.2, 48.5, 32.6, 13.9, 13.9 | null | [(168.5, None, None), (168.3, None, None), (142.6, None, None), (142.2, None, None), (134.6, None, None), (133.7, None, None), (128.9, None, None), (123.2, None, None), (121.4, None, None), (119.0, None, None), (110.6, None, None), (62.0, None, None), (61.9, None, None), (56.2, None, None), (48.5, None, None), (32.6, N... | 18 | 15 | 18 |
10.1039_c4cc09844g | C=CC(CC(C(OCC)=O)C(OCC)=O)n1cnc2cc(Cl)ccc12 | 16 | 16 | [0.14940243 0.54765628 0.26842729 0.61171876] | [0.14912627 0.63593754 0.31040356 0.6484375 ] | 1H NMR | 400 MHz | CDCl3 | 7.92 (s, 1H), 7.79 (d, J = 1.6 Hz, 1H), 7.33 (d, J = 8.4 Hz, 1H), 7.24 (s, 1H), 6.10-6.01 (m, 1H), 5.37 (dd, J = 10.4, 0.8 Hz, 1H), 5.22 (dd, J = 17.2, 0.8 Hz, 1H), 5.04-4.99 (m, 1H), 4.21-4.05 (m, 4H), 3.18-3.14 (m, 1H), 2.70-2.57 (m, 2H), 1.24-1.18 (m, 6H) | null | [('s', [], '1H', 7.92, 7.92), ('d', ['1.6Hz'], '1H', 7.79, 7.79), ('d', ['8.4Hz'], '1H', 7.33, 7.33), ('s', [], '1H', 7.24, 7.24), ('m', [], '1H', 6.1, 6.01), ('dd', ['10.4Hz', '0.8Hz'], '1H', 5.37, 5.37), ('dd', ['17.2Hz', '0.8Hz'], '1H', 5.22, 5.22), ('m', [], '1H', 5.04, 4.99), ('m', [], '4H', 4.21, 4.05), ('m', [],... | 21 | 11 | 21 |
10.1039_c4cc09844g | C=CC(CC(C(OCC)=O)C(OCC)=O)n1cnc2cc(Cl)ccc12 | 16 | 16 | [0.14940243 0.54765628 0.26842729 0.61171876] | [0.14912627 0.63593754 0.31040356 0.6484375 ] | 13C NMR | 100 MHz | CDCl3 | 168.4, 168.3, 144.8, 142.6, 134.6, 131.7, 128.1, 123.6, 120.3, 119.0, 111.3, 61.9, 61.9, 56.4, 48.4, 32.5, 14.0, 13.9 | null | [(168.4, None, None), (168.3, None, None), (144.8, None, None), (142.6, None, None), (134.6, None, None), (131.7, None, None), (128.1, None, None), (123.6, None, None), (120.3, None, None), (119.0, None, None), (111.3, None, None), (61.9, None, None), (61.9, None, None), (56.4, None, None), (48.4, None, None), (32.5, N... | 18 | 15 | 18 |
10.1039_c4cc09844g | OCC(CO)C/C=C/Cn1cnc2c(Cl)ncnc21 | 17 | 17 | [0.14940243 0.11289063 0.21954699 0.22304689] | [0.14857395 0.23789065 0.32476386 0.25039064] | 1H NMR | 400 MHz | CDCl3 | 8.76 (s, 1H), 8.14 (s, 1H), 5.89-5.70 (m, 2H), 4.87 (d, J = 6.4 Hz, 2H), 3.81-3.77 (m, 2H), 3.69-3.65 (m, 2H), 2.16 (t, J = 7.2 Hz, 4H), 1.88-1.61 (m, 1H) | null | [('s', [], '1H', 8.76, 8.76), ('s', [], '1H', 8.14, 8.14), ('m', [], '2H', 5.89, 5.7), ('d', ['6.4Hz'], '2H', 4.87, 4.87), ('m', [], '2H', 3.81, 3.77), ('m', [], '2H', 3.69, 3.65), ('t', ['7.2Hz'], '4H', 2.16, 2.16), ('m', [], '1H', 1.88, 1.61)] | 15 | 9 | 15 |
10.1039_c4cc09844g | C=CC(CC(CO)CO)n1cnc2c(Cl)ncnc12 | 17 | 17 | [0.1488501 0.38984376 0.24716299 0.46562503] | [0.1488501 0.49648439 0.32476386 0.50976566] | 1H NMR | 400 MHz | CDCl3 | 8.74 (s, 1H), 8.19 (s, 1H), 6.20-6.12 (m, 1H), 5.43-5.26 (m, 3H), 3.80-3.64 (m, 4H), 2.46 (d, J = 19.1 Hz, 2H), 2.30-2.16 (m, 2H), 1.58-1.52 (m, 1H) | null | [('s', [], '1H', 8.74, 8.74), ('s', [], '1H', 8.19, 8.19), ('m', [], '1H', 6.2, 6.12), ('m', [], '3H', 5.43, 5.26), ('m', [], '4H', 3.8, 3.64), ('d', ['19.1Hz'], '2H', 2.46, 2.46), ('m', [], '2H', 2.3, 2.16), ('m', [], '1H', 1.58, 1.52)] | 15 | 9 | 15 |
10.1039_c4cc09844g | C=CC(CC(CO)CO)n1cnc2c(Cl)ncnc12 | 17 | 17 | [0.1488501 0.38984376 0.24716299 0.46562503] | [0.1488501 0.49648439 0.32476386 0.50976566] | 13C NMR | 100 MHz | CDCl3 | 151.8, 151.5, 151.2, 143.9, 135.2, 131.6, 119.1, 64.4, 64.4, 56.3, 38.8, 32.7 | null | [(151.8, None, None), (151.5, None, None), (151.2, None, None), (143.9, None, None), (135.2, None, None), (131.6, None, None), (119.1, None, None), (64.4, None, None), (64.4, None, None), (56.3, None, None), (38.8, None, None), (32.7, None, None)] | 12 | 11 | 12 |
10.1021_acs.orglett.1c02321 | C=CCCCc1cccc(OC)c1O | 2 | 2 | [0.1502309 0.63828131 0.27671208 0.70781253] | [0.14802163 0.17226564 0.84836274 0.40937501] | 1H NMR | 400 MHz | CDCl3 | 6.83-6.70 (m, 3H), 5.87 (ddt, J = 16.9, 10.2, 6.6 Hz, 1H), 5.68 (s, 1H), 5.00 (ddd, J = 13.7, 11.3, 1.3 Hz, 2H), 3.88 (s, 3H), 2.73-2.59 (m, 2H), 2.13 (dd, J = 14.5, 7.1 Hz, 2H), 1.73 (dt, J = 15.2, 7.6 Hz, 2H) | null | [('m', [], '3H', 6.83, 6.7), ('ddt', ['16.9Hz', '10.2Hz', '6.6Hz'], '1H', 5.87, 5.87), ('s', [], '1H', 5.68, 5.68), ('ddd', ['13.7Hz', '11.3Hz', '1.3Hz'], '2H', 5.0, 5.0), ('s', [], '3H', 3.88, 3.88), ('m', [], '2H', 2.73, 2.59), ('dd', ['14.5Hz', '7.1Hz'], '2H', 2.13, 2.13), ('dt', ['15.2Hz', '7.6Hz'], '2H', 1.73, 1.7... | 16 | 10 | 16 |
10.1021_acs.orglett.1c02321 | C=CCCCc1cccc(OC)c1O | 2 | 2 | [0.1502309 0.63828131 0.27671208 0.70781253] | [0.14802163 0.17226564 0.84836274 0.40937501] | 13C NMR | 100 MHz | CDCl3 | 146.4, 143.6, 139.0, 128.4, 122.5, 119.3, 114.6, 108.4, 56.1, 33.7, 29.4, 29.1 | null | [(146.4, None, None), (143.6, None, None), (139.0, None, None), (128.4, None, None), (122.5, None, None), (119.3, None, None), (114.6, None, None), (108.4, None, None), (56.1, None, None), (33.7, None, None), (29.4, None, None), (29.1, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c02321 | C=CCCCc1cc(C)cc(OC)c1O | 3 | 3 | [0.14995474 0.1404297 0.2758836 0.21171876] | [0.14526003 0.09682618 0.84946742 0.33476565] | 1H NMR | 400 MHz | CDCl3 | 6.56 (d, J = 2.6 Hz, 2H), 5.88 (ddt, J = 16.9, 10.2, 6.6 Hz, 1H), 5.52 (s, 1H), 5.10-4.95 (m, 2H), 3.87 (s, 3H), 2.66-2.56 (m, 2H), 2.28 (s, 3H), 2.17-2.11 (m, 2H), 1.72 (dt, J = 15.2, 7.6 Hz, 2H) | null | [('d', ['2.6Hz'], '2H', 6.56, 6.56), ('ddt', ['16.9Hz', '10.2Hz', '6.6Hz'], '1H', 5.88, 5.88), ('s', [], '1H', 5.52, 5.52), ('m', [], '2H', 5.1, 4.95), ('s', [], '3H', 3.87, 3.87), ('m', [], '2H', 2.66, 2.56), ('s', [], '3H', 2.28, 2.28), ('m', [], '2H', 2.17, 2.11), ('dt', ['15.2Hz', '7.6Hz'], '2H', 1.72, 1.72)] | 18 | 10 | 18 |
10.1021_acs.orglett.1c02321 | C=CCCCc1cc(C)cc(OC)c1O | 3 | 3 | [0.14995474 0.1404297 0.2758836 0.21171876] | [0.14526003 0.09682618 0.84946742 0.33476565] | 13C NMR | 100 MHz | CDCl3 | 146.2, 141.2, 139.1, 128.6, 128.0, 122.7, 114.5, 109.3, 56.1, 33.7, 29.4, 29.2, 21.2 | null | [(146.2, None, None), (141.2, None, None), (139.1, None, None), (128.6, None, None), (128.0, None, None), (122.7, None, None), (114.5, None, None), (109.3, None, None), (56.1, None, None), (33.7, None, None), (29.4, None, None), (29.2, None, None), (21.2, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C=CCCCc1cc(-c2ccccc2)cc(OC)c1O | 3 | 3 | [0.1502309 0.40859376 0.27560743 0.49296878] | [0.14691699 0.37031251 0.84836274 0.64531253] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.58 (m, 2H), 7.46 (d, J = 7.7 Hz, 2H), 7.41-7.32 (m, 1H), 7.07 (s, 1H), 7.01 (d, J = 1.9 Hz, 1H), 6.02-5.87 (m, 1H), 5.80 (s, 1H), 5.09 (dd, J = 29.9, 13.6 Hz, 2H), 3.98 (s, 3H), 2.80 (dd, J = 10.4, 4.9 Hz, 2H), 2.23 (dd, J = 13.1, 6.3 Hz, 2H), 1.85 (dt, J = 14.7, 7.4 Hz, 2H) | null | [('m', [], '2H', 7.65, 7.58), ('d', ['7.7Hz'], '2H', 7.46, 7.46), ('m', [], '1H', 7.41, 7.32), ('s', [], '1H', 7.07, 7.07), ('d', ['1.9Hz'], '1H', 7.01, 7.01), ('m', [], '1H', 6.02, 5.87), ('s', [], '1H', 5.8, 5.8), ('dd', ['29.9Hz', '13.6Hz'], '2H', 5.09, 5.09), ('s', [], '3H', 3.98, 3.98), ('dd', ['10.4Hz', '4.9Hz'],... | 20 | 12 | 20 |
10.1021_acs.orglett.1c02321 | C=CCCCc1cc(-c2ccccc2)cc(OC)c1O | 3 | 3 | [0.1502309 0.40859376 0.27560743 0.49296878] | [0.14691699 0.37031251 0.84836274 0.64531253] | 13C NMR | 100 MHz | CDCl3 | 146.6, 143.3, 141.6, 139.0, 132.8, 128.8(2C), 128.5, 126.9(2C), 126.7, 121.4, 114.7, 107.5, 56.2, 33.7, 29.6, 29.1 | null | [(146.6, None, None), (143.3, None, None), (141.6, None, None), (139.0, None, None), (132.8, None, None), (128.8, None, None), (128.5, None, None), (126.9, None, None), (126.7, None, None), (121.4, None, None), (114.7, None, None), (107.5, None, None), (56.2, None, None), (33.7, None, None), (29.6, None, None), (29.1, ... | 18 | 16 | 16 |
10.1021_acs.orglett.1c02321 | C=CCCCc1cc(Br)cc(OC)c1O | 4 | 4 | [0.15050707 0.50078128 0.27560743 0.58515629] | [0.1474693 0.45898441 0.84836274 0.69687506] | 1H NMR | 400 MHz | CDCl3 | 6.89 (d, J = 2.1 Hz, 1H), 6.84 (d, J = 2.1 Hz, 1H), 5.85 (ddt, J = 16.9, 10.2, 6.6 Hz, 1H), 5.59 (s, 1H), 5.01 (ddd, J = 13.7, 10.9, 1.2 Hz, 2H), 3.87 (s, 3H), 2.64-2.56 (m, 2H), 2.11 (dd, J = 14.5, 7.0 Hz, 2H), 1.73-1.65 (m, 2H) | null | [('d', ['2.1Hz'], '1H', 6.89, 6.89), ('d', ['2.1Hz'], '1H', 6.84, 6.84), ('ddt', ['16.9Hz', '10.2Hz', '6.6Hz'], '1H', 5.85, 5.85), ('s', [], '1H', 5.59, 5.59), ('ddd', ['13.7Hz', '10.9Hz', '1.2Hz'], '2H', 5.01, 5.01), ('s', [], '3H', 3.87, 3.87), ('m', [], '2H', 2.64, 2.56), ('dd', ['14.5Hz', '7.0Hz'], '2H', 2.11, 2.11... | 15 | 9 | 15 |
10.1021_acs.orglett.1c02321 | C=CCCCc1cc(Br)cc(OC)c1O | 4 | 4 | [0.15050707 0.50078128 0.27560743 0.58515629] | [0.1474693 0.45898441 0.84836274 0.69687506] | 13C NMR | 100 MHz | CDCl3 | 147.0, 142.8, 138.7, 130.1, 125.1, 114.8, 111.9, 111.1, 56.4, 33.5, 29.1, 28.8 | null | [(147.0, None, None), (142.8, None, None), (138.7, None, None), (130.1, None, None), (125.1, None, None), (114.8, None, None), (111.9, None, None), (111.1, None, None), (56.4, None, None), (33.5, None, None), (29.1, None, None), (28.8, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c02321 | c1(-c2ccc(OC)c(O)c2CCCC=C)ccccc1 | 5 | 5 | [0.14995474 0.49921879 0.29493861 0.56796877] | [0.14691699 0.45937501 0.84836274 0.73203131] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.43 (m, 2H), 7.42-7.35 (m, 3H), 6.87-6.79 (m, 2H), 5.91 (s, 1H), 5.78 (ddt, J = 16.9, 10.2, 6.5 Hz, 1H), 4.97 (ddd, J = 13.7, 11.1, 1.4 Hz, 2H), 3.96 (s, 3H), 2.76-2.66 (m, 2H), 2.05 (q, J = 7.2 Hz, 2H), 1.72-1.62 (m, 2H) | null | [('m', [], '2H', 7.48, 7.43), ('m', [], '3H', 7.42, 7.35), ('m', [], '2H', 6.87, 6.79), ('s', [], '1H', 5.91, 5.91), ('ddt', ['16.9Hz', '10.2Hz', '6.5Hz'], '1H', 5.78, 5.78), ('ddd', ['13.7Hz', '11.1Hz', '1.4Hz'], '2H', 4.97, 4.97), ('s', [], '3H', 3.96, 3.96), ('m', [], '2H', 2.76, 2.66), ('q', ['7.2Hz'], '2H', 2.05, ... | 20 | 12 | 20 |
10.1021_acs.orglett.1c02321 | c1(-c2ccc(OC)c(O)c2CCCC=C)ccccc1 | 5 | 5 | [0.14995474 0.49921879 0.29493861 0.56796877] | [0.14691699 0.45937501 0.84836274 0.73203131] | 13C NMR | 100 MHz | CDCl3 | 145.6, 143.7, 141.9, 138.9, 136.1, 129.6(2C), 128.0(2C), 126.7, 126.6, 121.0, 114.3, 107.8, 56.0, 33.9, 28.9, 26.8 | null | [(145.6, None, None), (143.7, None, None), (141.9, None, None), (138.9, None, None), (136.1, None, None), (129.6, None, None), (128.0, None, None), (126.7, None, None), (126.6, None, None), (121.0, None, None), (114.3, None, None), (107.8, None, None), (56.0, None, None), (33.9, None, None), (28.9, None, None), (26.8, ... | 18 | 16 | 16 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(C(CCC=C)OC)c1O | 6 | 6 | [0.14995474 0.53828129 0.27643591 0.61250004] | [0.14636467 0.49687503 0.84946742 0.73359379] | 1H NMR | 400 MHz | CDCl3 | 6.86-6.77(m, 3H), 6.74 (s, 1H), 5.87-5.77 (m, 1H), 5.05-4.95 (m, 2H), 4.48 (dd, J = 7.8, 5.6 Hz, 1H), 3.89 (s, 3H), 3.31 (s, 3H), 2.19-2.07 (m, 2H), 1.98-1.89 (m, 1H), 1.84-1.77 (m, 1H) | null | [('m', [], '3H', 6.86, 6.77), ('s', [], '1H', 6.74, 6.74), ('m', [], '1H', 5.87, 5.77), ('m', [], '2H', 5.05, 4.95), ('dd', ['7.8Hz', '5.6Hz'], '1H', 4.48, 4.48), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.31, 3.31), ('m', [], '2H', 2.19, 2.07), ('m', [], '1H', 1.98, 1.89), ('m', [], '1H', 1.84, 1.77)] | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(C(CCC=C)OC)c1O | 6 | 6 | [0.14995474 0.53828129 0.27643591 0.61250004] | [0.14636467 0.49687503 0.84946742 0.73359379] | 13C NMR | 100 MHz | CDCl3 | 147.2, 144.0, 138.4, 126.9, 119.7(2C), 114.9, 110.2, 80.5, 57.1, 56.1, 35.5, 30.0 | null | [(147.2, None, None), (144.0, None, None), (138.4, None, None), (126.9, None, None), (119.7, None, None), (114.9, None, None), (110.2, None, None), (80.5, None, None), (57.1, None, None), (56.1, None, None), (35.5, None, None), (30.0, None, None)] | 13 | 13 | 12 |
10.1021_acs.orglett.1c02321 | C=CCC(C)Cc1cccc(OC)c1O | 7 | 7 | [0.15105939 0.26484376 0.31067973 0.33593754] | [0.14802163 0.09619142 0.84781045 0.18681642] | 1H NMR | 400 MHz | CDCl3 | 6.79-6.72 (m, 3H), 5.89-5.79 (m, 1H), 5.67 (s, 1H), 5.05-5.00 (m, 2H), 3.89 (s, 3H), 2.71-2.66 (m, 1H), 2.48-2.42 (m, 1H), 2.18-2.14 (m, 1H), 1.97-1.91 (m, 2H), 0.89 (d, J = 5.8 Hz, 3H) | null | [('m', [], '3H', 6.79, 6.72), ('m', [], '1H', 5.89, 5.79), ('s', [], '1H', 5.67, 5.67), ('m', [], '2H', 5.05, 5.0), ('s', [], '3H', 3.89, 3.89), ('m', [], '1H', 2.71, 2.66), ('m', [], '1H', 2.48, 2.42), ('m', [], '1H', 2.18, 2.14), ('m', [], '2H', 1.97, 1.91), ('d', ['5.8Hz'], '3H', 0.89, 0.89)] | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | C=CCC(C)Cc1cccc(OC)c1O | 7 | 7 | [0.15105939 0.26484376 0.31067973 0.33593754] | [0.14802163 0.09619142 0.84781045 0.18681642] | 13C NMR | 100 MHz | CDCl3 | 146.5, 143.9, 137.9, 127.4, 123.5, 119.1, 115.8, 108.4, 56.1, 41.4, 36.9, 33.5, 19.5 | null | [(146.5, None, None), (143.9, None, None), (137.9, None, None), (127.4, None, None), (123.5, None, None), (119.1, None, None), (115.8, None, None), (108.4, None, None), (56.1, None, None), (41.4, None, None), (36.9, None, None), (33.5, None, None), (19.5, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C=CCC(O)Cc1cccc(OC)c1O | 7 | 7 | [0.15078323 0.53984378 0.31012739 0.61015628] | [0.14636467 0.49609379 0.84836274 0.73437507] | 1H NMR | 400 MHz | CDCl3 | 6.82-6.72 (m, 3H), 6.50 (s, 1H), 5.96-5.79 (m, 1H), 5.17-5.11 (m, 2H), 3.99 (s, 1H), 3.87 (s, 3H), 2.90 (dd, J = 13.9, 2.9 Hz, 1H), 2.78 (dd, J = 13.8, 7.7 Hz, 1H), 2.45 (s, 1H), 2.34 (dt, J = 11.5, 5.6 Hz, 1H), 2.28-2.19 (m, 1H) | null | [('m', [], '3H', 6.82, 6.72), ('s', [], '1H', 6.5, 6.5), ('m', [], '1H', 5.96, 5.79), ('m', [], '2H', 5.17, 5.11), ('s', [], '1H', 3.99, 3.99), ('s', [], '3H', 3.87, 3.87), ('dd', ['13.9Hz', '2.9Hz'], '1H', 2.9, 2.9), ('dd', ['13.8Hz', '7.7Hz'], '1H', 2.78, 2.78), ('s', [], '1H', 2.45, 2.45), ('dt', ['11.5Hz', '5.6Hz']... | 16 | 11 | 16 |
10.1021_acs.orglett.1c02321 | C=CCC(O)Cc1cccc(OC)c1O | 7 | 7 | [0.15078323 0.53984378 0.31012739 0.61015628] | [0.14636467 0.49609379 0.84836274 0.73437507] | 13C NMR | 100 MHz | CDCl3 | 147.2, 144.2, 134.9, 124.8, 123.6, 119.7, 118.1, 109.6, 71.5, 56.1, 41.5, 37.8 | null | [(147.2, None, None), (144.2, None, None), (134.9, None, None), (124.8, None, None), (123.6, None, None), (119.7, None, None), (118.1, None, None), (109.6, None, None), (71.5, None, None), (56.1, None, None), (41.5, None, None), (37.8, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c02321 | C=CCC(Cc1cccc(OC)c1O)(C(=O)OC)C(=O)OC | 7 | 7 | [0.15133554 0.81484376 0.34050499 0.89765629] | [0.14967859 0.77031253 0.84725811 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 6.74-6.73 (m, 2H), 6.64-6.61(m, 1H), 5.98-5.87 (m, 1H), 5.93 (s, 1H), 5.12-5.07 (m, 2H), 3.85 (s, 3H), 3.70 (s, 6H), 3.33 (s, 2H), 2.58 (d, J = 7.3 Hz, 2 H) | null | [('m', [], '2H', 6.74, 6.73), ('m', [], '1H', 6.64, 6.61), ('m', [], '1H', 5.98, 5.87), ('s', [], '1H', 5.93, 5.93), ('m', [], '2H', 5.12, 5.07), ('s', [], '3H', 3.85, 3.85), ('s', [], '6H', 3.7, 3.7), ('s', [], '2H', 3.33, 3.33), ('d', ['7.3Hz'], '2H', 2.58, 2.58)] | 20 | 10 | 20 |
10.1021_acs.orglett.1c02321 | C=CC(C)CCc1cccc(OC)c1O | 8 | 8 | [0.15105939 0.2652344 0.31012739 0.3386719 ] | [0.14967859 0.09648438 0.84891508 0.18613282] | 1H NMR | 400 MHz | CDCl3 | 6.82-6.73 (m, 3H), 5.84-5.75 (m, 1H), 5.71 (s, 1H), 5.07-4.98 (m, 2H), 3.89 (s, 3H), 2.72-2.59 (m, 2H), 2.25-2.18 (m, 1H), 1.67-1.61 (m, 2H), 1.07 (d, J = 6.7 Hz, 3H) | null | [('m', [], '3H', 6.82, 6.73), ('m', [], '1H', 5.84, 5.75), ('s', [], '1H', 5.71, 5.71), ('m', [], '2H', 5.07, 4.98), ('s', [], '3H', 3.89, 3.89), ('m', [], '2H', 2.72, 2.59), ('m', [], '1H', 2.25, 2.18), ('m', [], '2H', 1.67, 1.61), ('d', ['6.7Hz'], '3H', 1.07, 1.07)] | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | C=CC(C)CCc1cccc(OC)c1O | 8 | 8 | [0.15105939 0.2652344 0.31012739 0.3386719 ] | [0.14967859 0.09648438 0.84891508 0.18613282] | 13C NMR | 100 MHz | CDCl3 | 146.4, 144.8, 143.5, 128.7, 122.4, 119.3, 112.9, 108.3, 56.1, 37.8, 36.6, 27.6, 20.3 | null | [(146.4, None, None), (144.8, None, None), (143.5, None, None), (128.7, None, None), (122.4, None, None), (119.3, None, None), (112.9, None, None), (108.3, None, None), (56.1, None, None), (37.8, None, None), (36.6, None, None), (27.6, None, None), (20.3, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C=C(C)CCCc1cccc(OC)c1O | 8 | 8 | [0.15105939 0.53789065 0.32669698 0.60585943] | [0.14802163 0.49609379 0.85167668 0.73203131] | 1H NMR | 400 MHz | CDCl3 | 6.80-6.72 (m, 3H), 5.71 (s, 1H), 4.73 (s, 2H), 3.89 (s, 3H), 2.67-2.63 (m, 2H), 2.10 (t, J = 7.7 Hz, 2H), 1.80-1.76 (m, 2H), 1.75 (s, 3H) | null | [('m', [], '3H', 6.8, 6.72), ('s', [], '1H', 5.71, 5.71), ('s', [], '2H', 4.73, 4.73), ('s', [], '3H', 3.89, 3.89), ('m', [], '2H', 2.67, 2.63), ('t', ['7.7Hz'], '2H', 2.1, 2.1), ('m', [], '2H', 1.8, 1.76), ('s', [], '3H', 1.75, 1.75)] | 18 | 10 | 18 |
10.1021_acs.orglett.1c02321 | C=C(C)CCCc1cccc(OC)c1O | 8 | 8 | [0.15105939 0.53789065 0.32669698 0.60585943] | [0.14802163 0.49609379 0.85167668 0.73203131] | 13C NMR | 100 MHz | CDCl3 | 146.3, 146.0, 143.5, 128.4, 122.4, 119.2, 109.8, 108.2, 56.0, 37.6, 29.4, 27.7, 22.5 | null | [(146.3, None, None), (146.0, None, None), (143.5, None, None), (128.4, None, None), (122.4, None, None), (119.2, None, None), (109.8, None, None), (108.2, None, None), (56.0, None, None), (37.6, None, None), (29.4, None, None), (27.7, None, None), (22.5, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C/C=C\CCCc1cccc(OC)c1O | 8 | 8 | [0.15105939 0.81015631 0.2916247 0.88984379] | [0.13918451 0.77031253 0.84946742 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 6.82-6.73 (m, 3H), 5.72 (s, 1H), 5.52-5.44 (m, 2H), 3.89 (s, 3H), 2.70-2.66 (m, 2H), 2.16-2.11 (m, 2H), 1.75-1.67 (m, 2H), 1.63 (d, J = 5.7 Hz, 3H) | null | [('m', [], '3H', 6.82, 6.73), ('s', [], '1H', 5.72, 5.72), ('m', [], '2H', 5.52, 5.44), ('s', [], '3H', 3.89, 3.89), ('m', [], '2H', 2.7, 2.66), ('m', [], '2H', 2.16, 2.11), ('m', [], '2H', 1.75, 1.67), ('d', ['5.7Hz'], '3H', 1.63, 1.63)] | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | C=CCCCc1ccc(C)c(OC)c1O | 9 | 9 | [0.14857395 0.26171877 0.2745028 0.33046876] | [0.14967859 0.09775391 0.85112439 0.18486329] | 1H NMR | 400 MHz | CDCl3 | 6.68-6.62 (m, 2H), 5.94-5.87 (m, 1H), 5.70 (s, 1H), 5.09-4.97 (m, 2H), 3.87 (s, 3H), 2.70-2.66 (m, 2H), 2.26 (s, 3H), 2.21-2.16 (m, 2H), 1.66-1.61 (m, 2H) | null | [('m', [], '2H', 6.68, 6.62), ('m', [], '1H', 5.94, 5.87), ('s', [], '1H', 5.7, 5.7), ('m', [], '2H', 5.09, 4.97), ('s', [], '3H', 3.87, 3.87), ('m', [], '2H', 2.7, 2.66), ('s', [], '3H', 2.26, 2.26), ('m', [], '2H', 2.21, 2.16), ('m', [], '2H', 1.66, 1.61)] | 18 | 10 | 18 |
10.1021_acs.orglett.1c02321 | C=CCCCc1ccc(C)c(OC)c1O | 9 | 9 | [0.14857395 0.26171877 0.2745028 0.33046876] | [0.14967859 0.09775391 0.85112439 0.18486329] | 13C NMR | 100 MHz | CDCl3 | 144.6, 143.6, 139.1, 129.6, 127.2, 120.5, 114.5, 107.9, 56.1, 34.1, 28.3, 26.2, 19.0 | null | [(144.6, None, None), (143.6, None, None), (139.1, None, None), (129.6, None, None), (127.2, None, None), (120.5, None, None), (114.5, None, None), (107.9, None, None), (56.1, None, None), (34.1, None, None), (28.3, None, None), (26.2, None, None), (19.0, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C=CCCCCc1cccc(OC)c1O | 9 | 9 | [0.15216403 0.52968751 0.27892136 0.60468754] | [0.14691699 0.49687503 0.84946742 0.73437507] | 1H NMR | 400 MHz | CDCl3 | 6.75 (ddd, J = 9.5, 8.8, 4.8 Hz, 3H), 5.90-5.77 (m, 1H), 5.70 (s, 1H), 5.05-4.91 (m, 2H), 3.89 (s, 3H), 2.69-2.64 (m, 2H), 2.11 (q, J = 7.1 Hz, 2H), 1.65 (dd, J = 15.5, 7.9 Hz, 2H), 1.52-1.44 (m, 2H) | null | [('ddd', ['9.5Hz', '8.8Hz', '4.8Hz'], '3H', 6.75, 6.75), ('m', [], '1H', 5.9, 5.77), ('s', [], '1H', 5.7, 5.7), ('m', [], '2H', 5.05, 4.91), ('s', [], '3H', 3.89, 3.89), ('m', [], '2H', 2.69, 2.64), ('q', ['7.1Hz'], '2H', 2.11, 2.11), ('dd', ['15.5Hz', '7.9Hz'], '2H', 1.65, 1.65), ('m', [], '2H', 1.52, 1.44)] | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | C=CCCCCc1cccc(OC)c1O | 9 | 9 | [0.15216403 0.52968751 0.27892136 0.60468754] | [0.14691699 0.49687503 0.84946742 0.73437507] | 13C NMR | 100 MHz | CDCl3 | 146.4, 143.6, 139.2, 128.6, 122.4, 119.3, 114.4, 108.3, 56.1, 33.9, 29.6, 29.4, 28.9 | null | [(146.4, None, None), (143.6, None, None), (139.2, None, None), (128.6, None, None), (122.4, None, None), (119.3, None, None), (114.4, None, None), (108.3, None, None), (56.1, None, None), (33.9, None, None), (29.6, None, None), (29.4, None, None), (28.9, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cccc(OC)c1O | 20 | 20 | [0.15133554 0.41640626 0.27919751 0.48046879] | [0.14802163 0.09882813 0.84836274 0.33281253] | 1H NMR | 400 MHz | CDCl3 | 6.82-6.72 (m, 3H), 5.69 (s, 1H), 3.88 (s, 3H), 2.79-2.73 (m, 2H), 2.23 (td, J = 7.2, 2.6 Hz, 2H), 1.98 (t, J = 2.6 Hz, 1H), 1.92-1.83 (m, 2H) | null | [('m', [], '3H', 6.82, 6.72), ('s', [], '1H', 5.69, 5.69), ('s', [], '3H', 3.88, 3.88), ('m', [], '2H', 2.79, 2.73), ('td', ['7.2Hz', '2.6Hz'], '2H', 2.23, 2.23), ('t', ['2.6Hz'], '1H', 1.98, 1.98), ('m', [], '2H', 1.92, 1.83)] | 14 | 9 | 14 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cccc(OC)c1O | 20 | 20 | [0.15133554 0.41640626 0.27919751 0.48046879] | [0.14802163 0.09882813 0.84836274 0.33281253] | 13C NMR | 100 MHz | CDCl3 | 146.5, 143.7, 127.4, 122.6, 119.4, 108.7, 84.7, 68.5, 56.1, 28.9, 28.5, 18.2 | null | [(146.5, None, None), (143.7, None, None), (127.4, None, None), (122.6, None, None), (119.4, None, None), (108.7, None, None), (84.7, None, None), (68.5, None, None), (56.1, None, None), (28.9, None, None), (28.5, None, None), (18.2, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(C)cc(OC)c1O | 20 | 20 | [0.15078323 0.64257812 0.27560743 0.7136719 ] | [0.14636467 0.60742191 0.84891508 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 6.60 (s, 1H), 6.59 (s, 1H), 5.61 (s, 1H), 3.87 (s, 3H), 2.79-2.71 (m, 2H), 2.31 (s, 3H), 2.26 (td, J = 7.2, 2.6 Hz, 2H), 2.02 (t, J = 2.6 Hz, 1H), 1.94-1.84 (m, 2H) | null | [('s', [], '1H', 6.6, 6.6), ('s', [], '1H', 6.59, 6.59), ('s', [], '1H', 5.61, 5.61), ('s', [], '3H', 3.87, 3.87), ('m', [], '2H', 2.79, 2.71), ('s', [], '3H', 2.31, 2.31), ('td', ['7.2Hz', '2.6Hz'], '2H', 2.26, 2.26), ('t', ['2.6Hz'], '1H', 2.02, 2.02), ('m', [], '2H', 1.94, 1.84)] | 16 | 9 | 16 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(C)cc(OC)c1O | 20 | 20 | [0.15078323 0.64257812 0.27560743 0.7136719 ] | [0.14636467 0.60742191 0.84891508 0.84296879] | 13C NMR | 100 MHz | CDCl3 | 146.1, 141.3, 128.6, 126.9, 122.8, 109.5, 84.7, 68.5, 56.0, 28.9, 28.6, 21.2, 18.2 | null | [(146.1, None, None), (141.3, None, None), (128.6, None, None), (126.9, None, None), (122.8, None, None), (109.5, None, None), (84.7, None, None), (68.5, None, None), (56.0, None, None), (28.9, None, None), (28.6, None, None), (21.2, None, None), (18.2, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | c1(-c2cc(CCCC#C)c(O)c(OC)c2)ccccc1 | 21 | 21 | [0.15078323 0.13515626 0.27781671 0.22070314] | [0.14581235 0.09726563 0.85167668 0.37304691] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J = 7.3 Hz, 2H), 7.47 (t, J = 7.6 Hz, 2H), 7.36 (t, J = 7.3 Hz, 1H), 7.07 (d, J = 1.7 Hz, 1H), 7.02 (d, J = 1.9 Hz, 1H), 5.82 (s, 1H), 3.97 (s, 3H), 2.91-2.85 (m, 2H), 2.32 (td, J = 7.1, 2.6 Hz, 2H), 2.06 (t, J = 2.6 Hz, 1H), 1.93-2.03 (m, 2H) | null | [('d', ['7.3Hz'], '2H', 7.6, 7.6), ('t', ['7.6Hz'], '2H', 7.47, 7.47), ('t', ['7.3Hz'], '1H', 7.36, 7.36), ('d', ['1.7Hz'], '1H', 7.07, 7.07), ('d', ['1.9Hz'], '1H', 7.02, 7.02), ('s', [], '1H', 5.82, 5.82), ('s', [], '3H', 3.97, 3.97), ('m', [], '2H', 2.91, 2.85), ('td', ['7.1Hz', '2.6Hz'], '2H', 2.32, 2.32), ('t', ['... | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | c1(-c2cc(CCCC#C)c(O)c(OC)c2)ccccc1 | 21 | 21 | [0.15078323 0.13515626 0.27781671 0.22070314] | [0.14581235 0.09726563 0.85167668 0.37304691] | 13C NMR | 100 MHz | CDCl3 | 146.6, 143.3, 141.4, 132.9, 128.8(2C), 127.5, 126.9(2C), 126.8, 121.4, 107.7, 84.6, 68.6, 56.1, 29.1, 28.5, 18.2 | null | [(146.6, None, None), (143.3, None, None), (141.4, None, None), (132.9, None, None), (128.8, None, None), (127.5, None, None), (126.9, None, None), (126.8, None, None), (121.4, None, None), (107.7, None, None), (84.6, None, None), (68.6, None, None), (56.1, None, None), (29.1, None, None), (28.5, None, None), (18.2, No... | 18 | 16 | 16 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(C(C)C)cc(OC)c1O | 21 | 21 | [0.1543733 0.45195315 0.28278759 0.53710941] | [0.14802163 0.40703128 0.84836274 0.64531253] | 1H NMR | 400 MHz | CDCl3 | 6.64 (s, 1H), 6.64 (s, 1H), 5.59 (s, 1H), 3.90 (s, 3H), 2.84 (dt, J = 13.8, 6.9 Hz, 1H), 2.78-2.74 (m, 2H), 2.26 (td, J = 7.2, 2.5 Hz, 2H), 2.01 (t, J = 2.4 Hz, 1H), 1.85-1.93 (m, 2H), 1.26 (s, 3H), 1.25 (s, 3H) | null | [('s', [], '1H', 6.64, 6.64), ('s', [], '1H', 6.64, 6.64), ('s', [], '1H', 5.59, 5.59), ('s', [], '3H', 3.9, 3.9), ('dt', ['13.8Hz', '6.9Hz'], '1H', 2.84, 2.84), ('m', [], '2H', 2.78, 2.74), ('td', ['7.2Hz', '2.5Hz'], '2H', 2.26, 2.26), ('t', ['2.4Hz'], '1H', 2.01, 2.01), ('m', [], '2H', 1.93, 1.85), ('s', [], '3H', 1.... | 20 | 10 | 20 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(C(C)C)cc(OC)c1O | 21 | 21 | [0.1543733 0.45195315 0.28278759 0.53710941] | [0.14802163 0.40703128 0.84836274 0.64531253] | 13C NMR | 100 MHz | CDCl3 | 146.2, 141.5, 140.1, 126.9, 120.1, 106.9, 84.8, 68.5, 56.0, 34.0, 29.2, 28.6, 24.4(2C), 18.3 | null | [(146.2, None, None), (141.5, None, None), (140.1, None, None), (126.9, None, None), (120.1, None, None), (106.9, None, None), (84.8, None, None), (68.5, None, None), (56.0, None, None), (34.0, None, None), (29.2, None, None), (28.6, None, None), (24.4, None, None), (18.3, None, None)] | 15 | 14 | 14 |
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