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_d3sc02992a | CCCCN1C(=O)CCc2ccccc21 | 12 | 12 | [0.12510037 0.42656253 0.23666892 0.48281251] | [0.15354483 0.42734377 0.88094957 0.51171879] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.22 (m, 1H), 7.21-7.14 (m, 1H), 7.05-6.97 (m, 2H), 3.93 (t, J = 7.5 Hz, 2H), 2.94-2.85 (m, 2H), 2.69-2.62 (m, 2H), 1.79-1.52 (m, 2H), 1.48-1.20 (m, 2H), 0.98 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.3, 7.22), ('m', [], '1H', 7.21, 7.14), ('m', [], '2H', 7.05, 6.97), ('t', ['7.5Hz'], '2H', 3.93, 3.93), ('m', [], '2H', 2.94, 2.85), ('m', [], '2H', 2.69, 2.62), ('m', [], '2H', 1.79, 1.52), ('m', [], '2H', 1.48, 1.2), ('t', ['7.3Hz'], '3H', 0.98, 0.98)] | 17 | 10 | 17 |
10.1039_d3sc02992a | CCCCN1C(=O)CCc2ccccc21 | 12 | 12 | [0.12510037 0.42656253 0.23666892 0.48281251] | [0.15354483 0.42734377 0.88094957 0.51171879] | 13C NMR | 101 MHz | CDCl3 | 170.2, 139.7, 128.1, 127.5, 126.7, 122.7, 114.9, 42.0, 32.1, 29.4, 25.7, 20.3, 13.9 | null | [(170.2, None, None), (139.7, None, None), (128.1, None, None), (127.5, None, None), (126.7, None, None), (122.7, None, None), (114.9, None, None), (42.0, None, None), (32.1, None, None), (29.4, None, None), (25.7, None, None), (20.3, None, None), (13.9, None, None)] | 13 | 13 | 13 |
10.1039_d3sc02992a | C(N1C(=O)CCc2ccccc21)C | 12 | 12 | [0.12040566 0.70781253 0.23197418 0.76406251] | [0.15851569 0.71171878 0.88094957 0.79609379] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.22 (m, 1H), 7.16 (dd, J = 7.3, 1.3 Hz, 1H), 7.04-6.95 (m, 2H), 3.99 (q, J = 7.1 Hz, 2H), 3.00-2.80 (m, 2H), 2.76-2.33 (m, 2H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.26, 7.22), ('dd', ['7.3Hz', '1.3Hz'], '1H', 7.16, 7.16), ('m', [], '2H', 7.04, 6.95), ('q', ['7.1Hz'], '2H', 3.99, 3.99), ('m', [], '2H', 3.0, 2.8), ('m', [], '2H', 2.76, 2.33), ('t', ['7.1Hz'], '3H', 1.26, 1.26)] | 13 | 8 | 13 |
10.1039_d3sc02992a | C(N1C(=O)CCc2ccccc21)C | 12 | 12 | [0.12040566 0.70781253 0.23197418 0.76406251] | [0.15851569 0.71171878 0.88094957 0.79609379] | 13C NMR | 101 MHz | CDCl3 | 170.0, 139.7, 128.1, 127.6, 126.7, 122.8, 114.7, 37.5, 32.1, 25.7, 12.9 | null | [(170.0, None, None), (139.7, None, None), (128.1, None, None), (127.6, None, None), (126.7, None, None), (122.8, None, None), (114.7, None, None), (37.5, None, None), (32.1, None, None), (25.7, None, None), (12.9, None, None)] | 11 | 11 | 11 |
10.1039_d3sc02992a | CCN1c2ccc(C)cc2CCC1=O | 13 | 13 | [0.12482421 0.11679688 0.27505511 0.17714845] | [0.11819637 0.21308594 0.88150191 0.25058596] | 1H NMR | 400 MHz | CDCl3 | 7.04 (d, J = 8.2 Hz, 1H), 6.98 (s, 1H), 6.90 (d, J = 8.2 Hz, 1H), 3.97 (q, J = 7.1 Hz, 2H), 2.88-2.78 (m, 2H), 2.65-2.52 (m, 2H), 2.30 (s, 3H), 1.24 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.2Hz'], '1H', 7.04, 7.04), ('s', [], '1H', 6.98, 6.98), ('d', ['8.2Hz'], '1H', 6.9, 6.9), ('q', ['7.1Hz'], '2H', 3.97, 3.97), ('m', [], '2H', 2.88, 2.78), ('m', [], '2H', 2.65, 2.52), ('s', [], '3H', 2.3, 2.3), ('t', ['7.1Hz'], '3H', 1.24, 1.24)] | 15 | 8 | 15 |
10.1039_d3sc02992a | CCN1c2ccc(C)cc2CCC1=O | 13 | 13 | [0.12482421 0.11679688 0.27505511 0.17714845] | [0.11819637 0.21308594 0.88150191 0.25058596] | 13C NMR | 101 MHz | CDCl3 | 169.9, 137.2, 132.3, 128.9, 127.9, 126.6, 114.6, 37.4, 32.1, 25.7, 20.6, 12.9 | null | [(169.9, None, None), (137.2, None, None), (132.3, None, None), (128.9, None, None), (127.9, None, None), (126.6, None, None), (114.6, None, None), (37.4, None, None), (32.1, None, None), (25.7, None, None), (20.6, None, None), (12.9, None, None)] | 12 | 12 | 12 |
10.1039_d3sc02992a | O=C1CCc2cccc3c2N1CCC3 | 13 | 13 | [0.12068181 0.37656252 0.23197418 0.43750004] | [0.18557935 0.37968753 0.88205425 0.46406251] | 1H NMR | 400 MHz | CDCl3 | 7.02-6.96 (m, 2H), 6.93-6.88 (m, 1H), 3.90-3.85 (m, 2H), 2.91-2.84 (m, 2H), 2.79 (t, J = 6.3 Hz, 2H), 2.68-2.61 (m, 2H), 1.97-1.90 (m, 2H) | null | [('m', [], '2H', 7.02, 6.96), ('m', [], '1H', 6.93, 6.88), ('m', [], '2H', 3.9, 3.85), ('m', [], '2H', 2.91, 2.84), ('t', ['6.3Hz'], '2H', 2.79, 2.79), ('m', [], '2H', 2.68, 2.61), ('m', [], '2H', 1.97, 1.9)] | 13 | 8 | 13 |
10.1039_d3sc02992a | O=C1CCc2cccc3c2N1CCC3 | 13 | 13 | [0.12068181 0.37656252 0.23197418 0.43750004] | [0.18557935 0.37968753 0.88205425 0.46406251] | 13C NMR | 101 MHz | CDCl3 | 169.7, 136.2, 127.9, 125.8, 125.5, 125.4, 122.5, 41.0, 31.6, 27.4, 25.4, 21.6 | null | [(169.7, None, None), (136.2, None, None), (127.9, None, None), (125.8, None, None), (125.5, None, None), (125.4, None, None), (122.5, None, None), (41.0, None, None), (31.6, None, None), (27.4, None, None), (25.4, None, None), (21.6, None, None)] | 12 | 12 | 12 |
10.1039_d3sc02992a | C(CC1Cc2ccccc2N(C)C1=O)(OC)=O | 13 | 13 | [0.11957717 0.63984379 0.29549095 0.69609378] | [0.1955211 0.640625 0.88150191 0.72500001] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.22 (m, 1H), 7.21-7.13 (m, 1H), 7.07-6.94 (m, 2H), 3.72 (s, 3H), 3.36 (s, 3H), 3.09-2.77 (m, 4H), 2.46 (dd, J = 16.1, 6.8 Hz, 1H) | null | [('m', [], '1H', 7.31, 7.22), ('m', [], '1H', 7.21, 7.13), ('m', [], '2H', 7.07, 6.94), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 3.36, 3.36), ('m', [], '4H', 3.09, 2.77), ('dd', ['16.1Hz', '6.8Hz'], '1H', 2.46, 2.46)] | 15 | 9 | 15 |
10.1039_d3sc02992a | C(CC1Cc2ccccc2N(C)C1=O)(OC)=O | 13 | 13 | [0.11957717 0.63984379 0.29549095 0.69609378] | [0.1955211 0.640625 0.88150191 0.72500001] | 13C NMR | 101 MHz | CDCl3 | 172.8, 171.2, 140.4, 127.9, 127.8, 125.6, 123.1, 114.8, 52.0, 37.6, 34.9, 31.2, 30.1 | null | [(172.8, None, None), (171.2, None, None), (140.4, None, None), (127.9, None, None), (127.8, None, None), (125.6, None, None), (123.1, None, None), (114.8, None, None), (52.0, None, None), (37.6, None, None), (34.9, None, None), (31.2, None, None), (30.1, None, None)] | 13 | 13 | 13 |
10.1039_d3sc02992a | CC1Cc2ccccc2N(C)C1=O | 14 | 14 | [0.11930102 0.11640626 0.24136363 0.17753907] | [0.18778864 0.11855469 0.88150191 0.20253908] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.23 (m, 1H), 7.17-7.15 (m, 1H), 7.03-6.95 (m, 2H), 3.36 (s, 3H), 2.93 (dd, J = 14.5, 4.8 Hz, 1H), 2.73-2.62 (m, 2H), 1.26 (d, J = 6.6 Hz, 3H) | null | [('m', [], '1H', 7.28, 7.23), ('m', [], '1H', 7.17, 7.15), ('m', [], '2H', 7.03, 6.95), ('s', [], '3H', 3.36, 3.36), ('dd', ['14.5Hz', '4.8Hz'], '1H', 2.93, 2.93), ('m', [], '2H', 2.73, 2.62), ('d', ['6.6Hz'], '3H', 1.26, 1.26)] | 13 | 8 | 13 |
10.1039_d3sc02992a | CC1Cc2ccccc2N(C)C1=O | 14 | 14 | [0.11930102 0.11640626 0.24136363 0.17753907] | [0.18778864 0.11855469 0.88150191 0.20253908] | 13C NMR | 101 MHz | CDCl3 | 173.4, 140.6, 128.0, 127.5, 125.9, 122.8, 114.6, 35.7, 33.5, 29.9, 15.8 | null | [(173.4, None, None), (140.6, None, None), (128.0, None, None), (127.5, None, None), (125.9, None, None), (122.8, None, None), (114.6, None, None), (35.7, None, None), (33.5, None, None), (29.9, None, None), (15.8, None, None)] | 11 | 11 | 11 |
10.1039_d3sc02992a | c1(CCc2ccccc2NC)ccccc1 | 14 | 14 | [0.12026757 0.38125001 0.24177786 0.44296877] | [0.25517161 0.37968753 0.88150191 0.46406251] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.29 (m, 2H), 7.26-7.17 (m, 4H), 7.09 (d, J = 7.3 Hz, 1H), 6.74 (t, J = 7.3 Hz, 1H), 6.67 (d, J = 8.0 Hz, 1H), 2.97-2.93 (m, 2H), 2.83 (s, 3H), 2.81-2.74 (m, 2H) | null | [('m', [], '2H', 7.35, 7.29), ('m', [], '4H', 7.26, 7.17), ('d', ['7.3Hz'], '1H', 7.09, 7.09), ('t', ['7.3Hz'], '1H', 6.74, 6.74), ('d', ['8.0Hz'], '1H', 6.67, 6.67), ('m', [], '2H', 2.97, 2.93), ('s', [], '3H', 2.83, 2.83), ('m', [], '2H', 2.81, 2.74)] | 17 | 11 | 16 |
10.1039_d3sc02992a | c1(CCc2ccccc2NC)ccccc1 | 14 | 14 | [0.12026757 0.38125001 0.24177786 0.44296877] | [0.25517161 0.37968753 0.88150191 0.46406251] | 13C NMR | 101 MHz | CDCl3 | 146.8, 142.1, 128.9, 128.6, 128.5, 127.5, 126.2, 125.8, 117.4, 110.1, 35.3, 33.3, 31.1 | null | [(146.8, None, None), (142.1, None, None), (128.9, None, None), (128.6, None, None), (128.5, None, None), (127.5, None, None), (126.2, None, None), (125.8, None, None), (117.4, None, None), (110.1, None, None), (35.3, None, None), (33.3, None, None), (31.1, None, None)] | 15 | 13 | 13 |
10.1039_d3sc02992a | CNc1ccccc1CCc1ccc(C(C)(C)C)cc1 | 14 | 14 | [0.12068181 0.64140628 0.31620293 0.72890626] | [0.33581025 0.64140628 0.88150191 0.74140629] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.37 (m, 2H), 7.25-7.19 (m, 3H), 7.17 (d, J = 7.4 Hz, 1H), 6.79 (t, J = 7.4 Hz, 1H), 6.69 (d, J = 8.0 Hz, 1H), 3.00-2.93 (m, 2H), 2.83 (s, 3H), 2.83-2.77 (m, 2H), 1.39 (s, 9H) | null | [('m', [], '2H', 7.43, 7.37), ('m', [], '3H', 7.25, 7.19), ('d', ['7.4Hz'], '1H', 7.17, 7.17), ('t', ['7.4Hz'], '1H', 6.79, 6.79), ('d', ['8.0Hz'], '1H', 6.69, 6.69), ('m', [], '2H', 3.0, 2.93), ('s', [], '3H', 2.83, 2.83), ('m', [], '2H', 2.83, 2.77), ('s', [], '9H', 1.39, 1.39)] | 25 | 11 | 24 |
10.1039_d3sc02992a | CNc1ccccc1CCc1ccc(C(C)(C)C)cc1 | 14 | 14 | [0.12068181 0.64140628 0.31620293 0.72890626] | [0.33581025 0.64140628 0.88150191 0.74140629] | 13C NMR | 101 MHz | CDCl3 | 149.0, 147.0, 139.0, 128.8, 128.1, 127.5, 125.9, 125.5, 117.3, 109.9, 34.8, 34.5, 33.3, 31.6, 31.0 | null | [(149.0, None, None), (147.0, None, None), (139.0, None, None), (128.8, None, None), (128.1, None, None), (127.5, None, None), (125.9, None, None), (125.5, None, None), (117.3, None, None), (109.9, None, None), (34.8, None, None), (34.5, None, None), (33.3, None, None), (31.6, None, None), (31.0, None, None)] | 19 | 15 | 15 |
10.1039_d3sc02992a | O(c1ccc(NC)c(CCc2ccc(C(C)(C)C)cc2)c1)C(F)(F)F | 15 | 15 | [0.1242719 0.12324219 0.37612959 0.21113282] | [0.3951846 0.11835938 0.88150191 0.22617188] | 1H NMR | 400 MHz | CDCl3 | 7.36 (d, J = 8.3 Hz, 2H), 7.14 (d, J = 8.2 Hz, 2H), 7.07-7.02 (m, 1H), 6.98-6.94 (m, 1H), 6.56 (d, J = 8.8 Hz, 1H), 2.97-2.86 (m, 2H), 2.79 (s, 3H), 2.78-2.67 (m, 2H), 1.36 (s, 9H) | null | [('d', ['8.3Hz'], '2H', 7.36, 7.36), ('d', ['8.2Hz'], '2H', 7.14, 7.14), ('m', [], '1H', 7.07, 7.02), ('m', [], '1H', 6.98, 6.94), ('d', ['8.8Hz'], '1H', 6.56, 6.56), ('m', [], '2H', 2.97, 2.86), ('s', [], '3H', 2.79, 2.79), ('m', [], '2H', 2.78, 2.67), ('s', [], '9H', 1.36, 1.36)] | 24 | 10 | 23 |
10.1039_d3sc02992a | O(c1ccc(NC)c(CCc2ccc(C(C)(C)C)cc2)c1)C(F)(F)F | 15 | 15 | [0.1242719 0.12324219 0.37612959 0.21113282] | [0.3951846 0.11835938 0.88150191 0.22617188] | 19F NMR | 376 MHz | CDCl3 | -58.3 | null | [(-58.3, None, None)] | 3 | 1 | 1 |
10.1039_d3sc02992a | O(c1ccc(NC)c(CCc2ccc(C(C)(C)C)cc2)c1)C(F)(F)F | 15 | 15 | [0.1242719 0.12324219 0.37612959 0.21113282] | [0.3951846 0.11835938 0.88150191 0.22617188] | 13C NMR | 101 MHz | CDCl3 | 149.3, 145.8, 140.4 (d, J = 2.0 Hz), 138.4, 128.2, 126.9, 125.6, 122.1, 120.9 (q, J = 255.0 Hz), 120.1, 109.9, 34.6, 34.5, 33.1, 31.5, 31.1 | null | [(149.3, None, None), (145.8, None, None), (140.4, 'd', 2.0), (138.4, None, None), (128.2, None, None), (126.9, None, None), (125.6, None, None), (122.1, None, None), (120.9, 'q', 255.0), (120.1, None, None), (109.9, None, None), (34.6, None, None), (34.5, None, None), (33.1, None, None), (31.5, None, None), (31.1, Non... | 20 | 16 | 16 |
10.1039_d3sc02992a | CNc1ccccc1CCc1ccc(C)cc1C | 15 | 15 | [0.11930102 0.74140629 0.30405188 0.82890628] | [0.32144995 0.73593756 0.88260659 0.82343754] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.19 (m, 1H), 7.16-7.06 (m, 2H), 7.04-6.96 (m, 2H), 6.82-6.74 (m, 1H), 6.70-6.63 (m, 1H), 2.94-2.89 (m, 2H), 2.85 (s, 3H), 2.77-2.69 (m, 2H), 2.35 (s, 3H), 2.30 (s, 3H) | null | [('m', [], '1H', 7.25, 7.19), ('m', [], '2H', 7.16, 7.06), ('m', [], '2H', 7.04, 6.96), ('m', [], '1H', 6.82, 6.74), ('m', [], '1H', 6.7, 6.63), ('m', [], '2H', 2.94, 2.89), ('s', [], '3H', 2.85, 2.85), ('m', [], '2H', 2.77, 2.69), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 2.3, 2.3)] | 21 | 13 | 20 |
10.1039_d3sc02992a | CNc1ccccc1CCc1ccc(C)cc1C | 15 | 15 | [0.11930102 0.74140629 0.30405188 0.82890628] | [0.32144995 0.73593756 0.88260659 0.82343754] | 13C NMR | 101 MHz | CDCl3 | 146.9, 137.1, 135.8, 135.7, 131.1, 129.2, 128.7, 127.4, 126.8, 125.9, 117.1, 109.8, 32.1, 32.3, 30.9, 20.9, 19.2 | null | [(146.9, None, None), (137.1, None, None), (135.8, None, None), (135.7, None, None), (131.1, None, None), (129.2, None, None), (128.7, None, None), (127.4, None, None), (126.8, None, None), (125.9, None, None), (117.1, None, None), (109.8, None, None), (32.1, None, None), (32.3, None, None), (30.9, None, None), (20.9, ... | 17 | 17 | 17 |
10.1039_d3sc02992a | CNc1ccccc1CCc1ccc(F)cc1 | 16 | 16 | [0.11902486 0.21914064 0.29300549 0.30507814] | [0.30847045 0.21328126 0.88260659 0.29765626] | 1H NMR | 400 MHz | CDCl3 | 7.22-7.11 (m, 3H), 7.05-6.94 (m, 3H), 6.71 (t, J = 7.4 Hz, 1H), 6.65 (d, J = 8.0 Hz, 1H), 2.94-2.88 (m, 2H), 2.84 (s, 3H), 2.78-2.71 (m, 2H) | null | [('m', [], '3H', 7.22, 7.11), ('m', [], '3H', 7.05, 6.94), ('t', ['7.4Hz'], '1H', 6.71, 6.71), ('d', ['8.0Hz'], '1H', 6.65, 6.65), ('m', [], '2H', 2.94, 2.88), ('s', [], '3H', 2.84, 2.84), ('m', [], '2H', 2.78, 2.71)] | 16 | 10 | 15 |
10.1039_d3sc02992a | CNc1ccccc1CCc1ccc(F)cc1 | 16 | 16 | [0.11902486 0.21914064 0.29300549 0.30507814] | [0.30847045 0.21328126 0.88260659 0.29765626] | 19F NMR | 376 MHz | CDCl3 | -117.4 | null | [(-117.4, None, None)] | 1 | 1 | 1 |
10.1039_d3sc02992a | CNc1ccccc1CCc1ccc(F)cc1 | 16 | 16 | [0.11902486 0.21914064 0.29300549 0.30507814] | [0.30847045 0.21328126 0.88260659 0.29765626] | 13C NMR | 101 MHz | CDCl3 | 161.5 (d, J = 243.7 Hz), 146.9, 137.6 (d, J = 3.3 Hz), 129.9 (d, J = 7.8 Hz), 128.9, 127.6, 125.3, 117.3, 115.3 (d, J = 21.2 Hz), 110.0, 34.3, 33.4, 31.0 | null | [(161.5, 'd', 243.7), (146.9, None, None), (137.6, 'd', 3.3), (129.9, 'd', 7.8), (128.9, None, None), (127.6, None, None), (125.3, None, None), (117.3, None, None), (115.3, 'd', 21.2), (110.0, None, None), (34.3, None, None), (33.4, None, None), (31.0, None, None)] | 15 | 13 | 13 |
10.1039_d3sc02992a | CNc1ccccc1CCc1ccc(Cl)cc1 | 16 | 16 | [0.12068181 0.50000004 0.29880486 0.58750002] | [0.31399364 0.49843751 0.88150191 0.58281253] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.23 (m, 2H), 7.20-7.14 (m, 1H), 7.12-7.07 (m, 2H), 7.01 (d, J = 7.4 Hz, 1H), 6.70 (t, J = 7.3 Hz, 1H), 6.64 (d, J = 8.0 Hz, 1H), 2.94-2.86 (m, 2H), 2.83 (s, 3H), 2.77-2.68 (m, 2H) | null | [('m', [], '2H', 7.27, 7.23), ('m', [], '1H', 7.2, 7.14), ('m', [], '2H', 7.12, 7.07), ('d', ['7.4Hz'], '1H', 7.01, 7.01), ('t', ['7.3Hz'], '1H', 6.7, 6.7), ('d', ['8.0Hz'], '1H', 6.64, 6.64), ('m', [], '2H', 2.94, 2.86), ('s', [], '3H', 2.83, 2.83), ('m', [], '2H', 2.77, 2.68)] | 16 | 10 | 15 |
10.1039_d3sc02992a | CNc1ccccc1CCc1ccc(Cl)cc1 | 16 | 16 | [0.12068181 0.50000004 0.29880486 0.58750002] | [0.31399364 0.49843751 0.88150191 0.58281253] | 13C NMR | 101 MHz | CDCl3 | 146.7, 140.3, 131.8, 129.8, 128.8, 128.5, 127.5, 125.1, 117.2, 109.9, 34.3, 33.0, 30.9 | null | [(146.7, None, None), (140.3, None, None), (131.8, None, None), (129.8, None, None), (128.8, None, None), (128.5, None, None), (127.5, None, None), (125.1, None, None), (117.2, None, None), (109.9, None, None), (34.3, None, None), (33.0, None, None), (30.9, None, None)] | 15 | 13 | 13 |
10.1039_d3sc02992a | CN1C(=O)CCc2ccc(OCCCCBr)cc21 | 18 | 18 | [0.1228911 0.59296879 0.37198719 0.64921878] | [0.39131837 0.58398441 0.88150191 0.66835939] | 1H NMR | 400 MHz | CDCl3 | 7.00 (d, J = 8.1 Hz, 1H), 6.57-6.43 (m, 2H), 3.96 (t, J = 6.0 Hz, 2H), 3.45 (t, J = 6.6 Hz, 2H), 3.28 (s, 3H), 2.83-2.74 (m, 2H), 2.66-2.47 (m, 2H), 2.11-1.98 (m, 2H), 1.98-1.83 (m, 2H) | null | [('d', ['8.1Hz'], '1H', 7.0, 7.0), ('m', [], '2H', 6.57, 6.43), ('t', ['6.0Hz'], '2H', 3.96, 3.96), ('t', ['6.6Hz'], '2H', 3.45, 3.45), ('s', [], '3H', 3.28, 3.28), ('m', [], '2H', 2.83, 2.74), ('m', [], '2H', 2.66, 2.47), ('m', [], '2H', 2.11, 1.98), ('m', [], '2H', 1.98, 1.83)] | 18 | 10 | 18 |
10.1039_d3sc02992a | CN1C(=O)CCc2ccc(OCCCCBr)cc21 | 18 | 18 | [0.1228911 0.59296879 0.37198719 0.64921878] | [0.39131837 0.58398441 0.88150191 0.66835939] | 13C NMR | 101 MHz | CDCl3 | 170.5, 158.4, 141.6, 128.1, 118.4, 107.0, 102.9, 67.0, 33.4, 32.0, 29.5, 29.4, 27.9, 24.5 | null | [(170.5, None, None), (158.4, None, None), (141.6, None, None), (128.1, None, None), (118.4, None, None), (107.0, None, None), (102.9, None, None), (67.0, None, None), (33.4, None, None), (32.0, None, None), (29.5, None, None), (29.4, None, None), (27.9, None, None), (24.5, None, None)] | 14 | 14 | 14 |
10.1039_d3sc02992a | CN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 | 19 | 19 | [0.1222007 0.12382814 0.4645007 0.22695314] | [0.48107029 0.11855469 0.88205425 0.25019532] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.12 (m, 2H), 7.05 (d, J = 8.1 Hz, 1H), 6.97 (dd, J = 7.0, 2.6 Hz, 1H), 6.60-6.50 (m, 2H), 4.01 (t, J = 5.9 Hz, 2H), 3.33 (s, 3H), 3.19-3.09 (m, 4H), 2.90-2.80 (m, 2H), 2.67-2.59 (m, 4H), 1.92-1.74 (m, 8H) | null | [('m', [], '2H', 7.2, 7.12), ('d', ['8.1Hz'], '1H', 7.05, 7.05), ('dd', ['7.0Hz', '2.6Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 6.6, 6.5), ('t', ['5.9Hz'], '2H', 4.01, 4.01), ('s', [], '3H', 3.33, 3.33), ('m', [], '4H', 3.19, 3.09), ('m', [], '2H', 2.9, 2.8), ('m', [], '4H', 2.67, 2.59), ('m', [], '8H', 1.92, 1.74)] | 29 | 15 | 29 |
10.1039_d3sc02992a | CN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 | 19 | 19 | [0.1222007 0.12382814 0.4645007 0.22695314] | [0.48107029 0.11855469 0.88205425 0.25019532] | 13C NMR | 101 MHz | CDCl3 | 170.8, 158.7, 150.9, 141.8, 134.3, 128.4, 128.3, 127.7, 125.1, 118.9, 118.6, 107.3, 103.1, 67.9, 58.2, 53.3, 50.7, 32.2, 29.7, 27.4, 24.8, 23.1 | null | [(170.8, None, None), (158.7, None, None), (150.9, None, None), (141.8, None, None), (134.3, None, None), (128.4, None, None), (128.3, None, None), (127.7, None, None), (125.1, None, None), (118.9, None, None), (118.6, None, None), (107.3, None, None), (103.1, None, None), (67.9, None, None), (58.2, None, None), (53.3,... | 24 | 22 | 22 |
10.1039_d0ob02037k | CCc1ccc(C#CC(=O)N(C)C)cc1 | 1 | 1 | [0.14912627 0.56171879 0.30929893 0.62265631] | [0.14691699 0.63007817 0.85278131 0.7449219 ] | 1H NMR | 400 MHz | CDCl3 | 7.37 (d, J = 7.5 Hz, 2H), 7.09 (d, J = 7.6 Hz, 2H), 3.18 (s, 3H), 2.92 (s, 3H), 2.56 (q, J = 7.5 Hz, 2H), 1.13 (t, J = 7.5 Hz, 3H) | null | [('d', ['7.5Hz'], '2H', 7.37, 7.37), ('d', ['7.6Hz'], '2H', 7.09, 7.09), ('s', [], '3H', 3.18, 3.18), ('s', [], '3H', 2.92, 2.92), ('q', ['7.5Hz'], '2H', 2.56, 2.56), ('t', ['7.5Hz'], '3H', 1.13, 1.13)] | 15 | 5 | 15 |
10.1039_d0ob02037k | CCc1ccc(C#CC(=O)N(C)C)cc1 | 1 | 1 | [0.14912627 0.56171879 0.30929893 0.62265631] | [0.14691699 0.63007817 0.85278131 0.7449219 ] | 13C NMR | 100 MHz | CDCl3 | 154.75, 146.68, 132.36, 128.08, 117.64, 90.58, 81.14, 38.35, 34.09, 28.87, 15.18 | null | [(154.75, None, None), (146.68, None, None), (132.36, None, None), (128.08, None, None), (117.64, None, None), (90.58, None, None), (81.14, None, None), (38.35, None, None), (34.09, None, None), (28.87, None, None), (15.18, None, None)] | 13 | 10 | 11 |
10.1039_d0ob02037k | COc1cc(C#CC(=O)N(C)C)cc(OC)c1 | 1 | 1 | [0.15133554 0.76484379 0.32421155 0.84765632] | [0.14912627 0.85625003 0.84725811 0.90937504] | 1H NMR | 400 MHz | CDCl3 | 6.65 (s, 2H), 6.48 (s, 1H), 3.74 (s, 6H), 3.25 (s, 3H), 2.99 (s, 3H) | null | [('s', [], '2H', 6.65, 6.65), ('s', [], '1H', 6.48, 6.48), ('s', [], '6H', 3.74, 3.74), ('s', [], '3H', 3.25, 3.25), ('s', [], '3H', 2.99, 2.99)] | 15 | 4 | 15 |
10.1039_d0ob02037k | COc1cc(C#CC(=O)N(C)C)cc(OC)c1 | 1 | 1 | [0.15133554 0.76484379 0.32421155 0.84765632] | [0.14912627 0.85625003 0.84725811 0.90937504] | 13C NMR | 100 MHz | CDCl3 | 160.58, 154.47, 121.77, 110.02, 103.27, 90.07, 80.95, 55.46, 38.36, 34.11 | null | [(160.58, None, None), (154.47, None, None), (121.77, None, None), (110.02, None, None), (103.27, None, None), (90.07, None, None), (80.95, None, None), (55.46, None, None), (38.36, None, None), (34.11, None, None)] | 13 | 9 | 10 |
10.1039_d0ob02037k | CN(C)C(=O)C#Cc1ccccc1F | 2 | 2 | [0.15078323 0.13808594 0.27671208 0.20175782] | [0.14691699 0.21132814 0.84891508 0.34726565] | 1H NMR | 400 MHz | CDCl3 | 7.55 (t, J = 7.2 Hz, 1H), 7.41 (dd, J = 14.2, 6.9 Hz, 1H), 7.18-7.07 (m, 2H), 3.31 (s, 3H), 3.03 (s, 3H) | null | [('t', ['7.2Hz'], '1H', 7.55, 7.55), ('dd', ['14.2Hz', '6.9Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.18, 7.07), ('s', [], '3H', 3.31, 3.31), ('s', [], '3H', 3.03, 3.03)] | 10 | 5 | 10 |
10.1039_d0ob02037k | CN(C)C(=O)C#Cc1ccccc1F | 2 | 2 | [0.15078323 0.13808594 0.27671208 0.20175782] | [0.14691699 0.21132814 0.84891508 0.34726565] | 13C NMR | 100 MHz | CDCl3 | 163.31 (d, J = 254.0 Hz), 154.28, 134.19, 131.92 (d, J = 8.1 Hz), 124.25 (d, J = 3.7 Hz), 115.68 (d, J = 20.5 Hz), 109.42 (d, J = 15.2 Hz), 86.42 (d, J = 9.9 Hz), 83.43, 38.33, 34.18 | null | [(163.31, 'd', 254.0), (154.28, None, None), (134.19, None, None), (131.92, 'd', 8.1), (124.25, 'd', 3.7), (115.68, 'd', 20.5), (109.42, 'd', 15.2), (86.42, 'd', 9.9), (83.43, None, None), (38.33, None, None), (34.18, None, None)] | 11 | 10 | 11 |
10.1039_d0ob02037k | CN(C)C(=O)C#CC=Cc1ccccc1 | 2 | 2 | [0.14995474 0.36640626 0.31399364 0.42968754] | [0.14857395 0.43945316 0.84670582 0.55273441] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.31 (m, 5H), 7.17 (d, J = 16.3 Hz, 1H), 6.26 (d, J = 16.3 Hz, 1H), 3.26 (s, 3H), 3.02 (s, 3H) | null | [('m', [], '5H', 7.47, 7.31), ('d', ['16.3Hz'], '1H', 7.17, 7.17), ('d', ['16.3Hz'], '1H', 6.26, 6.26), ('s', [], '3H', 3.26, 3.26), ('s', [], '3H', 3.02, 3.02)] | 13 | 6 | 13 |
10.1039_d0ob02037k | CN(C)C(=O)C#CC=Cc1ccccc1 | 2 | 2 | [0.14995474 0.36640626 0.31399364 0.42968754] | [0.14857395 0.43945316 0.84670582 0.55273441] | 13C NMR | 100 MHz | CDCl3 | 154.70, 145.55, 135.37, 129.62, 128.87, 126.72, 105.62, 89.83, 83.41, 38.36, 34.15 | null | [(154.7, None, None), (145.55, None, None), (135.37, None, None), (129.62, None, None), (128.87, None, None), (126.72, None, None), (105.62, None, None), (89.83, None, None), (83.41, None, None), (38.36, None, None), (34.15, None, None)] | 13 | 10 | 11 |
10.1039_d0ob02037k | C(c1ccccc1)N(CC#C)C(=O)C#Cc1ccccc1 | 2 | 2 | [0.1502309 0.76093754 0.31261285 0.82343754] | [0.14802163 0.83125004 0.84781045 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.24 (m, 10H), 5.00 (s, 1H), 4.80 (s, 1H), 4.33 (s, 1H), 4.19 (s, 1H), 2.31 (d, J = 37.5 Hz, 1H) | null | [('m', [], '10H', 7.61, 7.24), ('s', [], '1H', 5.0, 5.0), ('s', [], '1H', 4.8, 4.8), ('s', [], '1H', 4.33, 4.33), ('s', [], '1H', 4.19, 4.19), ('d', ['37.5Hz'], '1H', 2.31, 2.31)] | 15 | 9 | 15 |
10.1039_d0ob02037k | C(c1ccccc1)N(CC#C)C(=O)C#Cc1ccccc1 | 2 | 2 | [0.1502309 0.76093754 0.31261285 0.82343754] | [0.14802163 0.83125004 0.84781045 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 154.27, 135.58, 132.54, 130.32, 128.94, 128.79, 128.60, 128.19, 127.90, 120.20, 91.11, 81.28, 80.94, 73.24, 72.60, 51.59, 46.78, 37.65, 32.54 | null | [(154.27, None, None), (135.58, None, None), (132.54, None, None), (130.32, None, None), (128.94, None, None), (128.79, None, None), (128.6, None, None), (128.19, None, None), (127.9, None, None), (120.2, None, None), (91.11, None, None), (81.28, None, None), (80.94, None, None), (73.24, None, None), (72.6, None, None)... | 19 | 15 | 19 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1ccccc1 | 3 | 3 | [0.15078323 0.41796879 0.2675988 0.46640627] | [0.14802163 0.4714844 0.84615348 0.56757817] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.27 (m, 5H), 6.64 (d, J = 12.6 Hz, 1H), 6.03 (d, J = 12.6 Hz, 1H), 2.97 (s, 3H), 2.82 (s, 3H) | null | [('m', [], '5H', 7.35, 7.27), ('d', ['12.6Hz'], '1H', 6.64, 6.64), ('d', ['12.6Hz'], '1H', 6.03, 6.03), ('s', [], '3H', 2.97, 2.97), ('s', [], '3H', 2.82, 2.82)] | 13 | 6 | 13 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1ccccc1 | 3 | 3 | [0.15078323 0.41796879 0.2675988 0.46640627] | [0.14802163 0.4714844 0.84615348 0.56757817] | 13C NMR | 100 MHz | CDCl3 | 168.97, 135.64, 133.27, 128.56, 128.39, 128.15, 123.43, 37.46, 34.36 | null | [(168.97, None, None), (135.64, None, None), (133.27, None, None), (128.56, None, None), (128.39, None, None), (128.15, None, None), (123.43, None, None), (37.46, None, None), (34.36, None, None)] | 11 | 8 | 9 |
10.1039_d0ob02037k | Cc1ccc(/C=C\C(=O)N(C)C)cc1 | 3 | 3 | [0.15078323 0.58750002 0.30488037 0.63515626] | [0.14691699 0.64296876 0.85057205 0.75859378] | 1H NMR | 400 MHz | CDCl3 | 7.23 (d, J = 7.8 Hz, 2H), 7.11 (d, J = 7.9 Hz, 2H), 6.60 (d, J = 12.6 Hz, 1H), 5.97 (d, J = 12.6 Hz, 1H), 2.98 (s, 3H), 2.83 (s, 3H), 2.33 (s, 3H) | null | [('d', ['7.8Hz'], '2H', 7.23, 7.23), ('d', ['7.9Hz'], '2H', 7.11, 7.11), ('d', ['12.6Hz'], '1H', 6.6, 6.6), ('d', ['12.6Hz'], '1H', 5.97, 5.97), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.83, 2.83), ('s', [], '3H', 2.33, 2.33)] | 15 | 6 | 15 |
10.1039_d0ob02037k | Cc1ccc(/C=C\C(=O)N(C)C)cc1 | 3 | 3 | [0.15078323 0.58750002 0.30488037 0.63515626] | [0.14691699 0.64296876 0.85057205 0.75859378] | 13C NMR | 100 MHz | CDCl3 | 169.21, 138.36, 133.25, 132.82, 129.26, 128.10, 122.40, 37.50, 34.37, 21.27 | null | [(169.21, None, None), (138.36, None, None), (133.25, None, None), (132.82, None, None), (129.26, None, None), (128.1, None, None), (122.4, None, None), (37.5, None, None), (34.37, None, None), (21.27, None, None)] | 12 | 9 | 10 |
10.1039_d0ob02037k | C(C)c1ccc(/C=C\C(=O)N(C)C)cc1 | 3 | 3 | [0.15133554 0.77851567 0.3046042 0.82812507] | [0.14802163 0.83593757 0.85057205 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.26 (d, J = 7.8 Hz, 2H), 7.13 (d, J = 7.8 Hz, 2H),6.59 (d, J = 12.6 Hz, 1H), 5.97 (d, J = 12.6 Hz, 1H), 2.98 (s, 3H), 2.83 (s, 3H), 2.62 (q, J = 7.5 Hz, 2H), 1.21 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.8Hz'], '2H', 7.26, 7.26), ('d', ['7.8Hz'], '2H', 7.13, 7.13), ('d', ['12.6Hz'], '1H', 6.59, 6.59), ('d', ['12.6Hz'], '1H', 5.97, 5.97), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.83, 2.83), ('q', ['7.5Hz'], '2H', 2.62, 2.62), ('t', ['7.6Hz'], '3H', 1.21, 1.21)] | 17 | 7 | 17 |
10.1039_d0ob02037k | C(C)c1ccc(/C=C\C(=O)N(C)C)cc1 | 3 | 3 | [0.15133554 0.77851567 0.3046042 0.82812507] | [0.14802163 0.83593757 0.85057205 0.88906251] | 13C NMR | 100 MHz | CDCl3 | 169.15, 144.65, 133.24, 133.01, 128.20, 128.03, 122.41, 37.47, 34.33, 28.95, 15.34 | null | [(169.15, None, None), (144.65, None, None), (133.24, None, None), (133.01, None, None), (128.2, None, None), (128.03, None, None), (122.41, None, None), (37.47, None, None), (34.33, None, None), (28.95, None, None), (15.34, None, None)] | 13 | 10 | 11 |
10.1039_d0ob02037k | COc1ccc(/C=C\C(=O)N(C)C)cc1 | 4 | 4 | [0.15133554 0.15878907 0.30957508 0.20683595] | [0.14857395 0.21308594 0.84946742 0.30800783] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.24 (m, 2H), 6.86-6.77 (m, 2H), 6.56 (d, J = 12.5 Hz, 1H), 5.91 (d, J = 12.5 Hz, 1H), 3.78 (s, 3H), 2.98 (s, 3H), 2.85 (s, 3H) | null | [('m', [], '2H', 7.33, 7.24), ('m', [], '2H', 6.86, 6.77), ('d', ['12.5Hz'], '1H', 6.56, 6.56), ('d', ['12.5Hz'], '1H', 5.91, 5.91), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.85, 2.85)] | 15 | 6 | 15 |
10.1039_d0ob02037k | COc1ccc(/C=C\C(=O)N(C)C)cc1 | 4 | 4 | [0.15133554 0.15878907 0.30957508 0.20683595] | [0.14857395 0.21308594 0.84946742 0.30800783] | 13C NMR | 100 MHz | CDCl3 | 169.23, 159.66, 132.93, 129.69, 128.29, 121.21, 113.91, 55.22, 55.19, 37.50, 34.35 | null | [(169.23, None, None), (159.66, None, None), (132.93, None, None), (129.69, None, None), (128.29, None, None), (121.21, None, None), (113.91, None, None), (55.22, None, None), (55.19, None, None), (37.5, None, None), (34.35, None, None)] | 12 | 9 | 11 |
10.1039_d0ob02037k | Cc1cccc(/C=C\C(=O)N(C)C)c1 | 4 | 4 | [0.15188787 0.32890628 0.29714789 0.37890629] | [0.1474693 0.38710939 0.84946742 0.5027344 ] | 1H NMR | 400 MHz | CDCl3 | 7.24 (d, J = 7.8 Hz, 2H), 7.11 (d, J = 7.8 Hz, 2H), 6.60 (d, J = 12.6 Hz, 1H), 5.97 (d, J = 12.6 Hz, 1H), 2.98 (s, 3H), 2.83 (s, 3H), 2.33 (s, 3H) | null | [('d', ['7.8Hz'], '2H', 7.24, 7.24), ('d', ['7.8Hz'], '2H', 7.11, 7.11), ('d', ['12.6Hz'], '1H', 6.6, 6.6), ('d', ['12.6Hz'], '1H', 5.97, 5.97), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.83, 2.83), ('s', [], '3H', 2.33, 2.33)] | 15 | 8 | 15 |
10.1039_d0ob02037k | Cc1cccc(/C=C\C(=O)N(C)C)c1 | 4 | 4 | [0.15188787 0.32890628 0.29714789 0.37890629] | [0.1474693 0.38710939 0.84946742 0.5027344 ] | 13C NMR | 100 MHz | CDCl3 | 169.20, 138.37, 133.24, 132.83, 129.27, 128.11, 122.43, 37.50, 34.38, 21.29 | null | [(169.2, None, None), (138.37, None, None), (133.24, None, None), (132.83, None, None), (129.27, None, None), (128.11, None, None), (122.43, None, None), (37.5, None, None), (34.38, None, None), (21.29, None, None)] | 12 | 11 | 10 |
10.1039_d0ob02037k | COc1cc(/C=C\C(=O)N(C)C)cc(OC)c1 | 4 | 4 | [0.15105939 0.52187501 0.31012739 0.57578127] | [0.14691699 0.58515629 0.84836274 0.70000003] | 1H NMR | 400 MHz | CDCl3 | 6.56 (d, J = 12.6 Hz, 1H), 6.52 (s, 2H), 6.40 (s, 1H), 6.03 (d, J = 12.5 Hz, 1H), 3.76 (s, 6H), 2.98 (s, 3H), 2.85 (s, 3H) | null | [('d', ['12.6Hz'], '1H', 6.56, 6.56), ('s', [], '2H', 6.52, 6.52), ('s', [], '1H', 6.4, 6.4), ('d', ['12.5Hz'], '1H', 6.03, 6.03), ('s', [], '6H', 3.76, 3.76), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.85, 2.85)] | 17 | 6 | 17 |
10.1039_d0ob02037k | COc1cc(/C=C\C(=O)N(C)C)cc(OC)c1 | 4 | 4 | [0.15105939 0.52187501 0.31012739 0.57578127] | [0.14691699 0.58515629 0.84836274 0.70000003] | 13C NMR | 100 MHz | CDCl3 | 168.96, 160.78, 137.53, 132.97, 123.89, 105.87, 100.96, 55.34, 37.54, 34.37 | null | [(168.96, None, None), (160.78, None, None), (137.53, None, None), (132.97, None, None), (123.89, None, None), (105.87, None, None), (100.96, None, None), (55.34, None, None), (37.54, None, None), (34.37, None, None)] | 13 | 9 | 10 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1ccc(Cl)cc1 | 4 | 4 | [0.15078323 0.71953128 0.30101414 0.76796876] | [0.14802163 0.77382814 0.84946742 0.87031254] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.21 (m, 4H), 6.60 (d, J = 12.6 Hz, 1H), 6.08 (d, J = 12.6 Hz, 1H), 2.99 (s, 3H), 2.86 (s, 3H) | null | [('m', [], '4H', 7.43, 7.21), ('d', ['12.6Hz'], '1H', 6.6, 6.6), ('d', ['12.6Hz'], '1H', 6.08, 6.08), ('s', [], '3H', 2.99, 2.99), ('s', [], '3H', 2.86, 2.86)] | 12 | 5 | 12 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1ccc(Cl)cc1 | 4 | 4 | [0.15078323 0.71953128 0.30101414 0.76796876] | [0.14802163 0.77382814 0.84946742 0.87031254] | 13C NMR | 100 MHz | CDCl3 | 168.57, 134.24, 134.04, 132.16, 129.53, 128.77, 124.03, 37.52, 34.44 | null | [(168.57, None, None), (134.24, None, None), (134.04, None, None), (132.16, None, None), (129.53, None, None), (128.77, None, None), (124.03, None, None), (37.52, None, None), (34.44, None, None)] | 11 | 8 | 9 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1ccc(F)cc1 | 5 | 5 | [0.15050707 0.27968751 0.29300549 0.32734376] | [0.14912627 0.33359377 0.84836274 0.44960939] | 1H NMR | 400 MHz | CDCl3 | 7.35 (dd, J = 8.3, 5.6 Hz, 2H), 6.99 (t, J = 8.6 Hz, 2H), 6.60 (d, J = 12.6 Hz, 1H), 6.03 (d, J = 12.6 Hz, 1H), 2.98 (s, 3H), 2.86 (s, 3H) | null | [('dd', ['8.3Hz', '5.6Hz'], '2H', 7.35, 7.35), ('t', ['8.6Hz'], '2H', 6.99, 6.99), ('d', ['12.6Hz'], '1H', 6.6, 6.6), ('d', ['12.6Hz'], '1H', 6.03, 6.03), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.86, 2.86)] | 12 | 5 | 12 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1ccc(F)cc1 | 5 | 5 | [0.15050707 0.27968751 0.29300549 0.32734376] | [0.14912627 0.33359377 0.84836274 0.44960939] | 13C NMR | 100 MHz | CDCl3 | 168.69, 162.59 (d, J = 248.7 Hz), 132.26, 131.75 (d, J = 3.4 Hz), 130.08 (d, J = 8.2 Hz), 123.20, 115.53 (d, J = 21.6 Hz), 37.48, 34.39 | null | [(168.69, None, None), (162.59, 'd', 248.7), (132.26, None, None), (131.75, 'd', 3.4), (130.08, 'd', 8.2), (123.2, None, None), (115.53, 'd', 21.6), (37.48, None, None), (34.39, None, None)] | 11 | 8 | 9 |
10.1039_d0ob02037k | CN(C)C(=O)C=Cc1ccccc1F | 5 | 5 | [0.15078323 0.46875004 0.26870343 0.53750001] | [0.1474693 0.54453127 0.85001971 0.69921882] | 1H NMR | 400 MHz | CDCl3 | 7.43 (t, J = 7.7 Hz, 1H), 7.32-7.20 (m, 1H), 7.10-6.98 (m, 2H), 6.82 (d, J = 12.6 Hz, 1H), 6.16 (d, J = 12.6 Hz, 1H), 2.95 (s, 3H), 2.85 (s, 3H) | null | [('t', ['7.7Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 7.32, 7.2), ('m', [], '2H', 7.1, 6.98), ('d', ['12.6Hz'], '1H', 6.82, 6.82), ('d', ['12.6Hz'], '1H', 6.16, 6.16), ('s', [], '3H', 2.95, 2.95), ('s', [], '3H', 2.85, 2.85)] | 12 | 7 | 12 |
10.1039_d0ob02037k | CN(C)C(=O)C=Cc1ccccc1F | 5 | 5 | [0.15078323 0.46875004 0.26870343 0.53750001] | [0.1474693 0.54453127 0.85001971 0.69921882] | 13C NMR | 100 MHz | CDCl3 | 168.44, 160.05 (d, J = 249.5 Hz), 130.15 (d, J = 8.5 Hz), 129.14 (d, J = 2.8 Hz), 126.02, 125.99 (d, J = 5.3 Hz), 124.15 (d, J = 3.6 Hz), 123.47 (d, J = 12.7 Hz), 115.42 (d, J = 21.8 Hz), 37.49, 34.39 | null | [(168.44, None, None), (160.05, 'd', 249.5), (130.15, 'd', 8.5), (129.14, 'd', 2.8), (126.02, None, None), (125.99, 'd', 5.3), (124.15, 'd', 3.6), (123.47, 'd', 12.7), (115.42, 'd', 21.8), (37.49, None, None), (34.39, None, None)] | 11 | 10 | 11 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1cccc(F)c1 | 5 | 5 | [0.15078323 0.7207032 0.29328166 0.77382814] | [0.1474693 0.78125007 0.84946742 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.27 (dd, J = 14.8, 7.0 Hz, 1H), 7.13 (d, J = 7.7 Hz, 1H), 7.07 (d, J = 10.1 Hz, 1H), 6.97 (t, J = 8.3 Hz, 1H), 6.59 (d, J = 12.6 Hz, 1H), 6.10 (d, J = 12.6 Hz, 1H), 2.99 (s, 3H), 2.86 (s, 3H) | null | [('dd', ['14.8Hz', '7.0Hz'], '1H', 7.27, 7.27), ('d', ['7.7Hz'], '1H', 7.13, 7.13), ('d', ['10.1Hz'], '1H', 7.07, 7.07), ('t', ['8.3Hz'], '1H', 6.97, 6.97), ('d', ['12.6Hz'], '1H', 6.59, 6.59), ('d', ['12.6Hz'], '1H', 6.1, 6.1), ('s', [], '3H', 2.99, 2.99), ('s', [], '3H', 2.86, 2.86)] | 12 | 7 | 12 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1cccc(F)c1 | 5 | 5 | [0.15078323 0.7207032 0.29328166 0.77382814] | [0.1474693 0.78125007 0.84946742 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 168.40, 162.79 (d, J = 245.9 Hz), 137.69 (d, J = 7.8 Hz), 131.99 (d, J = 2.4 Hz), 130.06 (d, J = 8.3 Hz), 124.73, 124.05 (d, J = 2.8 Hz), 115.29 (d, J = 21.3 Hz), 114.79 (d, J = 22.2 Hz), 37.46, 34.39 | null | [(168.4, None, None), (162.79, 'd', 245.9), (137.69, 'd', 7.8), (131.99, 'd', 2.4), (130.06, 'd', 8.3), (124.73, None, None), (124.05, 'd', 2.8), (115.29, 'd', 21.3), (114.79, 'd', 22.2), (37.46, None, None), (34.39, None, None)] | 11 | 10 | 11 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1ccc2ccccc2c1 | 6 | 6 | [0.15050707 0.13808594 0.30681348 0.18691408] | [0.14857395 0.19746094 0.84836274 0.29277345] | 1H NMR | 400 MHz | CDCl3 | 7.89-7.72 (m, 4H), 7.55-7.42 (m, 3H), 6.81 (d, J = 12.6 Hz, 1H), 6.13 (d, J = 12.6 Hz, 1H), 3.02 (s, 3H), 2.83 (s, 3H) | null | [('m', [], '4H', 7.89, 7.72), ('m', [], '3H', 7.55, 7.42), ('d', ['12.6Hz'], '1H', 6.81, 6.81), ('d', ['12.6Hz'], '1H', 6.13, 6.13), ('s', [], '3H', 3.02, 3.02), ('s', [], '3H', 2.83, 2.83)] | 15 | 10 | 15 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\c1ccc2ccccc2c1 | 6 | 6 | [0.15050707 0.13808594 0.30681348 0.18691408] | [0.14857395 0.19746094 0.84836274 0.29277345] | 13C NMR | 100 MHz | CDCl3 | 169.10, 133.31, 133.23, 133.12, 128.31, 128.24, 128.13, 127.63, 126.38, 125.33, 123.68, 37.57, 34.43 | null | [(169.1, None, None), (133.31, None, None), (133.23, None, None), (133.12, None, None), (128.31, None, None), (128.24, None, None), (128.13, None, None), (127.63, None, None), (126.38, None, None), (125.33, None, None), (123.68, None, None), (37.57, None, None), (34.43, None, None)] | 15 | 14 | 13 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\C=C\c1ccccc1 | 6 | 6 | [0.15078323 0.30234377 0.30764197 0.35390626] | [0.1474693 0.36015628 0.84615348 0.47578129] | 1H NMR | 400 MHz | CDCl3 | 7.78 (dd, J = 15.7, 11.2 Hz, 1H), 7.50 (d, J = 7.6 Hz, 2H), 7.36-7.23 (m, 3H), 6.74 (d, J = 15.7 Hz, 1H), 6.58 (t, J = 11.3 Hz, 1H), 6.05 (d, J = 11.3 Hz, 1H), 3.07 (s, 3H), 3.05 (s, 3H) | null | [('dd', ['15.7Hz', '11.2Hz'], '1H', 7.78, 7.78), ('d', ['7.6Hz'], '2H', 7.5, 7.5), ('m', [], '3H', 7.36, 7.23), ('d', ['15.7Hz'], '1H', 6.74, 6.74), ('t', ['11.3Hz'], '1H', 6.58, 6.58), ('d', ['11.3Hz'], '1H', 6.05, 6.05), ('s', [], '3H', 3.07, 3.07), ('s', [], '3H', 3.05, 3.05)] | 15 | 8 | 15 |
10.1039_d0ob02037k | CN(C)C(=O)/C=C\C=C\c1ccccc1 | 6 | 6 | [0.15078323 0.30234377 0.30764197 0.35390626] | [0.1474693 0.36015628 0.84615348 0.47578129] | 13C NMR | 100 MHz | CDCl3 | 167.44, 139.32, 138.60, 136.65, 128.61, 128.44, 127.24, 125.37, 119.77, 37.87, 35.14 | null | [(167.44, None, None), (139.32, None, None), (138.6, None, None), (136.65, None, None), (128.61, None, None), (128.44, None, None), (127.24, None, None), (125.37, None, None), (119.77, None, None), (37.87, None, None), (35.14, None, None)] | 13 | 10 | 11 |
10.1039_d0ob02037k | CCN(CC)C(=O)/C=C\c1ccccc1 | 7 | 7 | [0.15050707 0.08681641 0.2689796 0.1428711 ] | [0.14691699 0.15175782 0.85057205 0.2669922 ] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.39 (m, 2H), 7.34-7.24 (m, 3H), 6.61 (d, J = 12.7 Hz, 1H), 6.07 (d, J = 12.6 Hz, 1H), 3.48 (q, J = 7.1 Hz, 2H), 3.27 (q, J = 7.2 Hz, 2H), 1.18 (t, J = 7.1 Hz, 3H), 0.97 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.44, 7.39), ('m', [], '3H', 7.34, 7.24), ('d', ['12.7Hz'], '1H', 6.61, 6.61), ('d', ['12.6Hz'], '1H', 6.07, 6.07), ('q', ['7.1Hz'], '2H', 3.48, 3.48), ('q', ['7.2Hz'], '2H', 3.27, 3.27), ('t', ['7.1Hz'], '3H', 1.18, 1.18), ('t', ['7.2Hz'], '3H', 0.97, 0.97)] | 17 | 7 | 17 |
10.1039_d0ob02037k | CCN(CC)C(=O)/C=C\c1ccccc1 | 7 | 7 | [0.15050707 0.08681641 0.2689796 0.1428711 ] | [0.14691699 0.15175782 0.85057205 0.2669922 ] | 13C NMR | 100 MHz | CDCl3 | 168.28, 135.53, 132.70, 128.45, 128.40, 128.33, 123.78, 42.58, 38.93, 13.98, 12.44 | null | [(168.28, None, None), (135.53, None, None), (132.7, None, None), (128.45, None, None), (128.4, None, None), (128.33, None, None), (123.78, None, None), (42.58, None, None), (38.93, None, None), (13.98, None, None), (12.44, None, None)] | 13 | 9 | 11 |
10.1039_d0ob02037k | CN(C(=O)/C=C\c1ccccc1)c1ccccc1 | 7 | 7 | [0.15078323 0.28671877 0.30653734 0.33515626] | [0.14802163 0.34101563 0.84946742 0.45625001] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 7.1 Hz, 1.5H), 7.37-7.28 (m, 7H), 7.09 (d, J = 6.7 Hz, 1.5H), 6.70 (d, J = 12.7 Hz, 1H), 6.21 (d, J = 12.7 Hz, 1H), 4.62 (s, 1.5H), 4.42 (s, 1.5H) | null | [('d', ['7.1Hz'], '1.5H', 7.41, 7.41), ('m', [], '7H', 7.37, 7.28), ('d', ['6.7Hz'], '1.5H', 7.09, 7.09), ('d', ['12.7Hz'], '1H', 6.7, 6.7), ('d', ['12.7Hz'], '1H', 6.21, 6.21), ('s', [], '1.5H', 4.62, 4.62), ('s', [], '1.5H', 4.42, 4.42)] | 15 | 9 | 15 |
10.1039_d0ob02037k | CN(C(=O)/C=C\c1ccccc1)c1ccccc1 | 7 | 7 | [0.15078323 0.28671877 0.30653734 0.33515626] | [0.14802163 0.34101563 0.84946742 0.45625001] | 13C NMR | 100 MHz | CDCl3 | 169.22, 136.49, 136.26, 135.36, 133.98, 129.08, 128.87, 128.60, 128.58, 128.53, 127.70, 127.60, 127.19, 123.17, 50.50, 46.70 | null | [(169.22, None, None), (136.49, None, None), (136.26, None, None), (135.36, None, None), (133.98, None, None), (129.08, None, None), (128.87, None, None), (128.6, None, None), (128.58, None, None), (128.53, None, None), (127.7, None, None), (127.6, None, None), (127.19, None, None), (123.17, None, None), (50.5, None, N... | 16 | 12 | 16 |
10.1039_d0ob02037k | O=C(/C=C\c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | 7 | 7 | [0.15105939 0.47734378 0.30405188 0.53828129] | [0.14802163 0.54375003 0.84946742 0.65937504] | 1H NMR | 400 MHz | CDCl3 | 7.22 (d, J = 7.6 Hz, 2H), 7.18-7.05 (m, 11H), 6.89 (d, J = 7.1 Hz, 2H), 6.49 (d, J = 12.7 Hz, 1H), 6.01 (d, J = 12.7 Hz, 1H), 4.44 (s, 2H), 4.22 (s, 2H) | null | [('d', ['7.6Hz'], '2H', 7.22, 7.22), ('m', [], '11H', 7.18, 7.05), ('d', ['7.1Hz'], '2H', 6.89, 6.89), ('d', ['12.7Hz'], '1H', 6.49, 6.49), ('d', ['12.7Hz'], '1H', 6.01, 6.01), ('s', [], '2H', 4.44, 4.44), ('s', [], '2H', 4.22, 4.22)] | 21 | 9 | 21 |
10.1039_d0ob02037k | O=C(/C=C\c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | 7 | 7 | [0.15105939 0.47734378 0.30405188 0.53828129] | [0.14802163 0.54375003 0.84946742 0.65937504] | 13C NMR | 100 MHz | CDCl3 | 169.24, 136.52, 136.27, 135.39, 134.02, 129.10, 128.90, 128.64, 128.61, 128.56, 127.73, 127.64, 127.23, 123.20, 50.54, 46.47 | null | [(169.24, None, None), (136.52, None, None), (136.27, None, None), (135.39, None, None), (134.02, None, None), (129.1, None, None), (128.9, None, None), (128.64, None, None), (128.61, None, None), (128.56, None, None), (127.73, None, None), (127.64, None, None), (127.23, None, None), (123.2, None, None), (50.54, None, ... | 23 | 12 | 16 |
10.1039_d0ob02037k | C=CCN(C(=O)/C=C\c1ccccc1)c1ccccc1 | 7 | 7 | [0.15078323 0.67890629 0.29245318 0.73203131] | [0.14691699 0.73906253 0.84836274 0.87500007] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 6.7 Hz, 2H), 7.34 (d, J = 7.0 Hz, 3H), 7.29-7.22 (m, 3H), 6.95 (s, 2H), 6.41 (d, J = 12.6 Hz, 1H), 5.99-5.80 (m, 2H), 5.18-5.09 (m, 2H), 4.40 (d, J = 6.0 Hz, 2H) | null | [('d', ['6.7Hz'], '2H', 7.44, 7.44), ('d', ['7.0Hz'], '3H', 7.34, 7.34), ('m', [], '3H', 7.29, 7.22), ('s', [], '2H', 6.95, 6.95), ('d', ['12.6Hz'], '1H', 6.41, 6.41), ('m', [], '2H', 5.99, 5.8), ('m', [], '2H', 5.18, 5.09), ('d', ['6.0Hz'], '2H', 4.4, 4.4)] | 17 | 11 | 17 |
10.1039_d0ob02037k | C=CCN(C(=O)/C=C\c1ccccc1)c1ccccc1 | 7 | 7 | [0.15078323 0.67890629 0.29245318 0.73203131] | [0.14691699 0.73906253 0.84836274 0.87500007] | 13C NMR | 100 MHz | CDCl3 | 167.46, 142.02, 135.59, 135.28, 132.85, 129.04, 128.98, 128.43, 128.22, 127.64, 127.52, 123.90, 118.10, 51.74 | null | [(167.46, None, None), (142.02, None, None), (135.59, None, None), (135.28, None, None), (132.85, None, None), (129.04, None, None), (128.98, None, None), (128.43, None, None), (128.22, None, None), (127.64, None, None), (127.52, None, None), (123.9, None, None), (118.1, None, None), (51.74, None, None)] | 18 | 14 | 14 |
10.1039_d0ob02037k | O=C(/C=C\c1ccccc1)Nc1ccccc1 | 8 | 8 | [0.1502309 0.08671875 0.3073658 0.13359376] | [0.14857395 0.13847657 0.85278131 0.2357422 ] | 1H NMR | 400 MHz | CDCl3 | 7.69 (br, 1H), 7.53 (d, J = 7.0 Hz, 2H), 7.44-7.33 (m, 5H), 7.30 (t, J = 7.8 Hz, 2H), 7.12 (t, J = 7.3 Hz, 1H), 6.88 (d, J = 12.5 Hz, 1H), 6.11 (d, J = 12.5 Hz, 1H) | null | [('br', [], '1H', 7.69, 7.69), ('d', ['7.0Hz'], '2H', 7.53, 7.53), ('m', [], '5H', 7.44, 7.33), ('t', ['7.8Hz'], '2H', 7.3, 7.3), ('t', ['7.3Hz'], '1H', 7.12, 7.12), ('d', ['12.5Hz'], '1H', 6.88, 6.88), ('d', ['12.5Hz'], '1H', 6.11, 6.11)] | 13 | 9 | 13 |
10.1039_d0ob02037k | O=C(/C=C\c1ccccc1)Nc1ccccc1 | 8 | 8 | [0.1502309 0.08671875 0.3073658 0.13359376] | [0.14857395 0.13847657 0.85278131 0.2357422 ] | 13C NMR | 100 MHz | CDCl3 | 165.13, 137.83, 137.71, 134.77, 129.19, 128.98, 128.62, 124.80, 124.47, 120.07 | null | [(165.13, None, None), (137.83, None, None), (137.71, None, None), (134.77, None, None), (129.19, None, None), (128.98, None, None), (128.62, None, None), (124.8, None, None), (124.47, None, None), (120.07, None, None)] | 15 | 11 | 10 |
10.1039_d0ob02037k | O(C)N(C)C(=O)/C=C\c1ccccc1 | 8 | 8 | [0.15050707 0.25585939 0.29687175 0.3042969 ] | [0.14857395 0.31015627 0.85057205 0.40507815] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.47 (m, 2H), 7.40-7.27 (m, 3H), 6.78 (d, J = 12.7 Hz, 1H), 6.28 (br, 1H), 3.82-3.18 (m, 6H) | null | [('m', [], '2H', 7.62, 7.47), ('m', [], '3H', 7.4, 7.27), ('d', ['12.7Hz'], '1H', 6.78, 6.78), ('br', [], '1H', 6.28, 6.28), ('m', [], '6H', 3.82, 3.18)] | 13 | 7 | 13 |
10.1039_d0ob02037k | c1(CN(CC#C)C(=O)/C=C\c2ccccc2)ccccc1 | 8 | 8 | [0.15078323 0.42539065 0.31095588 0.48632816] | [0.14802163 0.50312504 0.84725811 0.65156254] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 7.3 Hz, 1H), 7.39-7.22 (m, 8H), 7.10 (d, J = 7.1 Hz, 1H), 6.73 (d, J = 12.6 Hz, 1H), 6.16 (d, J = 12.6 Hz, 1H), 4.81 (s, 1H), 4.58 (s, 1H), 4.22 (s, 1H), 3.92 (s, 1H), 2.26 (d, J = 12.3 Hz, 1H) | null | [('d', ['7.3Hz'], '1H', 7.47, 7.47), ('m', [], '8H', 7.39, 7.22), ('d', ['7.1Hz'], '1H', 7.1, 7.1), ('d', ['12.6Hz'], '1H', 6.73, 6.73), ('d', ['12.6Hz'], '1H', 6.16, 6.16), ('s', [], '1H', 4.81, 4.81), ('s', [], '1H', 4.58, 4.58), ('s', [], '1H', 4.22, 4.22), ('s', [], '1H', 3.92, 3.92), ('d', ['12.3Hz'], '1H', 2.26, ... | 17 | 11 | 17 |
10.1039_d0ob00551g | N#CC(=C1C=CC(=O)C=C1)c1ccccc1 | 2 | 2 | [0.14995474 0.29140626 0.2546193 0.39921878] | [0.14691699 0.44453126 0.84836274 0.57109378] | 1H NMR | 500 MHz | CDCl3 | 7.85 (dd, J = 10.0, 2.7 Hz, 1H), 7.59-7.50 (m, 5H), 7.48 (dd, J = 10.1, 2.7 Hz, 1H), 6.62 (dd, J = 10.0, 1.9 Hz, 1H), 6.49 (dd, J = 10.1, 1.9 Hz, 1H) | null | [('dd', ['10.0Hz', '2.7Hz'], '1H', 7.85, 7.85), ('m', [], '5H', 7.59, 7.5), ('dd', ['10.1Hz', '2.7Hz'], '1H', 7.48, 7.48), ('dd', ['10.0Hz', '1.9Hz'], '1H', 6.62, 6.62), ('dd', ['10.1Hz', '1.9Hz'], '1H', 6.49, 6.49)] | 9 | 5 | 9 |
10.1039_d0ob00551g | N#CC(=C1C=CC(=O)C=C1)c1ccccc1 | 2 | 2 | [0.14995474 0.29140626 0.2546193 0.39921878] | [0.14691699 0.44453126 0.84836274 0.57109378] | 13C NMR | 126 MHz | CDCl3 | 186.6, 139.8, 137.1, 134.6, 132.1, 131.6, 131.5, 131.4, 130.6, 129.5, 124.1, 117.3 | null | [(186.6, None, None), (139.8, None, None), (137.1, None, None), (134.6, None, None), (132.1, None, None), (131.6, None, None), (131.5, None, None), (131.4, None, None), (130.6, None, None), (129.5, None, None), (124.1, None, None), (117.3, None, None)] | 14 | 10 | 12 |
10.1039_d0ob00551g | CC1=CC(=C(C#N)c2ccccc2)C=C(C)C1=O | 2 | 2 | [0.14995474 0.61484381 0.25544778 0.72421881] | [0.14802163 0.76796876 0.84946742 0.89453132] | 1H NMR | 500 MHz | CDCl3 | 7.61 (dd, J = 2.6, 1.4 Hz, 1H), 7.53-7.47 (m, 5H), 7.21 (dd, J = 2.6, 1.4 Hz, 1H), 2.13 (d, J = 1.4 Hz, 3H), 2.02 (d, J = 1.4 Hz, 3H) | null | [('dd', ['2.6Hz', '1.4Hz'], '1H', 7.61, 7.61), ('m', [], '5H', 7.53, 7.47), ('dd', ['2.6Hz', '1.4Hz'], '1H', 7.21, 7.21), ('d', ['1.4Hz'], '3H', 2.13, 2.13), ('d', ['1.4Hz'], '3H', 2.02, 2.02)] | 13 | 5 | 13 |
10.1039_d0ob00551g | CC1=CC(=C(C#N)c2ccccc2)C=C(C)C1=O | 2 | 2 | [0.14995474 0.61484381 0.25544778 0.72421881] | [0.14802163 0.76796876 0.84946742 0.89453132] | 13C NMR | 126 MHz | CDCl3 | 187.1, 140.6, 139.9, 139.9, 133.3, 132.6, 130.7, 130.7, 130.6, 129.3, 120.1, 117.9, 17.0, 16.7 | null | [(187.1, None, None), (140.6, None, None), (139.9, None, None), (139.9, None, None), (133.3, None, None), (132.6, None, None), (130.7, None, None), (130.7, None, None), (130.6, None, None), (129.3, None, None), (120.1, None, None), (117.9, None, None), (17.0, None, None), (16.7, None, None)] | 16 | 11 | 14 |
10.1039_d0ob00551g | Cc1ccc(C(C#N)=C2C=CC(=O)C=C2)cc1 | 4 | 4 | [0.15078323 0.47578129 0.27947368 0.58515629] | [0.1474693 0.63046881 0.84836274 0.75703129] | 1H NMR | 500 MHz | CDCl3 | 7.83 (dd, J = 10.0, 2.7 Hz, 1H), 7.51 (dd, J = 10.1, 2.7 Hz, 1H), 7.43 (d, J = 8.2 Hz, 2H), 7.34 (d, J = 8.0 Hz, 2H), 6.60 (dd, J = 10.0, 1.8 Hz, 1H), 6.48 (dd, J = 10.1, 1.8 Hz, 1H), 2.45 (s, 3H) | null | [('dd', ['10.0Hz', '2.7Hz'], '1H', 7.83, 7.83), ('dd', ['10.1Hz', '2.7Hz'], '1H', 7.51, 7.51), ('d', ['8.2Hz'], '2H', 7.43, 7.43), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('dd', ['10.0Hz', '1.8Hz'], '1H', 6.6, 6.6), ('dd', ['10.1Hz', '1.8Hz'], '1H', 6.48, 6.48), ('s', [], '3H', 2.45, 2.45)] | 11 | 5 | 11 |
10.1039_d0ob00551g | Cc1ccc(C(C#N)=C2C=CC(=O)C=C2)cc1 | 4 | 4 | [0.15078323 0.47578129 0.27947368 0.58515629] | [0.1474693 0.63046881 0.84836274 0.75703129] | 13C NMR | 126 MHz | CDCl3 | 186.7, 142.5, 139.2, 137.3, 134.9, 131.4, 131.4, 130.7, 130.2, 129.4, 124.5, 117.4, 21.8 | null | [(186.7, None, None), (142.5, None, None), (139.2, None, None), (137.3, None, None), (134.9, None, None), (131.4, None, None), (131.4, None, None), (130.7, None, None), (130.2, None, None), (129.4, None, None), (124.5, None, None), (117.4, None, None), (21.8, None, None)] | 15 | 11 | 13 |
10.1039_d0ob00551g | C(#N)C(=C1C=CC(=O)C=C1)c1ccc(-c2ccccc2)cc1 | 5 | 5 | [0.14967859 0.09257813 0.31565059 0.22734376] | [0.14691699 0.26796876 0.84836274 0.42304688] | 1H NMR | 500 MHz | CDCl3 | 7.87 (dd, J = 10.0, 2.7 Hz, 1H), 7.76 (d, J = 8.4 Hz, 2H), 7.66-7.60 (m, 4H), 7.58 (dd, J = 10.1, 2.7 Hz, 1H), 7.53-7.48 (m, 2H), 7.46-7.41 (m, 1H), 6.63 (dd, J = 10.0, 1.8 Hz, 1H), 6.52 (dd, J = 10.1, 1.8 Hz, 1H) | null | [('dd', ['10.0Hz', '2.7Hz'], '1H', 7.87, 7.87), ('d', ['8.4Hz'], '2H', 7.76, 7.76), ('m', [], '4H', 7.66, 7.6), ('dd', ['10.1Hz', '2.7Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.53, 7.48), ('m', [], '1H', 7.46, 7.41), ('dd', ['10.0Hz', '1.8Hz'], '1H', 6.63, 6.63), ('dd', ['10.1Hz', '1.8Hz'], '1H', 6.52, 6.52)] | 13 | 7 | 13 |
10.1039_d0ob00551g | C(#N)C(=C1C=CC(=O)C=C1)c1ccc(-c2ccccc2)cc1 | 5 | 5 | [0.14967859 0.09257813 0.31565059 0.22734376] | [0.14691699 0.26796876 0.84836274 0.42304688] | 13C NMR | 126 MHz | CDCl3 | 186.7, 144.5, 139.6, 139.5, 137.2, 134.7, 131.5, 131.3, 131.0, 129.3, 128.7, 128.1, 127.4, 123.9, 117.3 | null | [(186.7, None, None), (144.5, None, None), (139.6, None, None), (139.5, None, None), (137.2, None, None), (134.7, None, None), (131.5, None, None), (131.3, None, None), (131.0, None, None), (129.3, None, None), (128.7, None, None), (128.1, None, None), (127.4, None, None), (123.9, None, None), (117.3, None, None)] | 20 | 14 | 15 |
10.1039_d0ob00551g | CC(C)c1ccc(C(C#N)=C2C=CC(=O)C=C2)cc1 | 5 | 5 | [0.1502309 0.46796879 0.29272935 0.59453128] | [0.14691699 0.63906251 0.84836274 0.79296882] | 1H NMR | 500 MHz | CDCl3 | 7.83 (dd, J = 10.0, 2.7 Hz, 1H), 7.53 (dd, J = 10.1, 2.7 Hz, 1H), 7.48-7.43 (m, 2H), 7.38 (d, J = 8.2 Hz, 2H), 6.60 (dd, J = 10.0, 1.9 Hz, 1H), 6.48 (dd, J = 10.1, 1.9 Hz, 1H), 2.99 (hept, J = 6.9 Hz, 1H), 1.29 (d, J = 6.9 Hz, 6H) | null | [('dd', ['10.0Hz', '2.7Hz'], '1H', 7.83, 7.83), ('dd', ['10.1Hz', '2.7Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.48, 7.43), ('d', ['8.2Hz'], '2H', 7.38, 7.38), ('dd', ['10.0Hz', '1.9Hz'], '1H', 6.6, 6.6), ('dd', ['10.1Hz', '1.9Hz'], '1H', 6.48, 6.48), ('hept', ['6.9Hz'], '1H', 2.99, 2.99), ('d', ['6.9Hz'], '6H', 1.29, ... | 15 | 6 | 15 |
10.1039_d0ob00551g | CC(C)(C)c1ccc(C(C#N)=C2C=CC(=O)C=C2)cc1 | 6 | 6 | [0.15050707 0.09746094 0.29245318 0.22441407] | [0.14691699 0.26738282 0.84836274 0.39589845] | 1H NMR | 500 MHz | CDCl3 | 7.84 (dd, J = 10.0, 2.7 Hz, 1H), 7.59-7.51 (m, 3H), 7.49-7.44 (m, 2H), 6.61 (dd, J = 10.0, 1.8 Hz, 1H), 6.49 (dd, J = 10.1, 1.8 Hz, 1H), 1.37 (s, 9H) | null | [('dd', ['10.0Hz', '2.7Hz'], '1H', 7.84, 7.84), ('m', [], '3H', 7.59, 7.51), ('m', [], '2H', 7.49, 7.44), ('dd', ['10.0Hz', '1.8Hz'], '1H', 6.61, 6.61), ('dd', ['10.1Hz', '1.8Hz'], '1H', 6.49, 6.49), ('s', [], '9H', 1.37, 1.37)] | 17 | 5 | 17 |
10.1039_d0ob00551g | CC(C)(C)c1ccc(C(C#N)=C2C=CC(=O)C=C2)cc1 | 6 | 6 | [0.15050707 0.09746094 0.29245318 0.22441407] | [0.14691699 0.26738282 0.84836274 0.39589845] | 13C NMR | 126 MHz | CDCl3 | 186.7, 155.5, 139.2, 137.2, 134.9, 131.3, 131.3, 130.6, 129.4, 126.5, 124.4, 117.3, 35.3, 31.2 | null | [(186.7, None, None), (155.5, None, None), (139.2, None, None), (137.2, None, None), (134.9, None, None), (131.3, None, None), (131.3, None, None), (130.6, None, None), (129.4, None, None), (126.5, None, None), (124.4, None, None), (117.3, None, None), (35.3, None, None), (31.2, None, None)] | 18 | 12 | 14 |
10.1039_d0ob00551g | N#CC(=C1C=CC(=O)C=C1)c1ccc(Cl)cc1 | 6 | 6 | [0.15133554 0.43828128 0.29190087 0.54921876] | [0.14691699 0.59296879 0.84891508 0.71953128] | 1H NMR | 500 MHz | CDCl3 | 7.82 (dd, J = 10.0, 2.6 Hz, 1H), 7.52 (d, J = 8.5 Hz, 2H), 7.47 (d, J = 8.5 Hz, 2H), 7.43 (dd, J = 10.1, 2.6 Hz, 1H), 6.62 (dd, J = 10.0, 1.6 Hz, 1H), 6.50 (dd, J = 10.1, 1.5 Hz, 1H) | null | [('dd', ['10.0Hz', '2.6Hz'], '1H', 7.82, 7.82), ('d', ['8.5Hz'], '2H', 7.52, 7.52), ('d', ['8.5Hz'], '2H', 7.47, 7.47), ('dd', ['10.1Hz', '2.6Hz'], '1H', 7.43, 7.43), ('dd', ['10.0Hz', '1.6Hz'], '1H', 6.62, 6.62), ('dd', ['10.1Hz', '1.5Hz'], '1H', 6.5, 6.5)] | 8 | 4 | 8 |
10.1039_d0ob00551g | N#CC(=C1C=CC(=O)C=C1)c1ccc(Cl)cc1 | 6 | 6 | [0.15133554 0.43828128 0.29190087 0.54921876] | [0.14691699 0.59296879 0.84891508 0.71953128] | 13C NMR | 126 MHz | CDCl3 | 186.5, 140.1, 138.1, 136.9, 134.1, 131.8, 131.8, 130.5, 129.9, 122.6, 116.9 | null | [(186.5, None, None), (140.1, None, None), (138.1, None, None), (136.9, None, None), (134.1, None, None), (131.8, None, None), (131.8, None, None), (130.5, None, None), (129.9, None, None), (122.6, None, None), (116.9, None, None)] | 14 | 10 | 11 |
10.1039_d0ob00551g | N#CC(=C1C=CC(=O)C=C1)c1ccc(F)cc1 | 6 | 6 | [0.15078323 0.76328131 0.28002599 0.87265631] | [0.15464947 0.89062507 0.68487621 0.90625007] | 1H NMR | 500 MHz | CDCl3 | 7.83 (dd, J = 10.0, 2.7 Hz, 1H), 7.56-7.51 (m, 2H), 7.44 (dd, J = 10.1, 2.7 Hz, 1H), 7.27-7.23 (m, 2H), 6.62 (dd, J = 10.0, 1.8 Hz, 1H), 6.50 (dd, J = 10.1, 1.9 Hz, 1H) | null | [('dd', ['10.0Hz', '2.7Hz'], '1H', 7.83, 7.83), ('m', [], '2H', 7.56, 7.51), ('dd', ['10.1Hz', '2.7Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.27, 7.23), ('dd', ['10.0Hz', '1.8Hz'], '1H', 6.62, 6.62), ('dd', ['10.1Hz', '1.9Hz'], '1H', 6.5, 6.5)] | 8 | 4 | 8 |
10.1039_d0ob00551g | N#CC(=C1C=CC(=O)C=C1)c1ccc(F)cc1 | 6 | 6 | [0.15078323 0.76328131 0.28002599 0.87265631] | [0.15464947 0.89062507 0.68487621 0.90625007] | 13C NMR | 126 MHz | CDCl3 | 186.6, 164.3 (d, J = 255.0 Hz), 139.9, 136.9, 134.2, 132.9, 132.8, 131.7 (d, J = 2.8 Hz), 128.2 (d, J = 3.6 Hz), 117.1, 116.9 (d, J = 22.3 Hz) | null | [(186.6, None, None), (164.3, 'd', 255.0), (139.9, None, None), (136.9, None, None), (134.2, None, None), (132.9, None, None), (132.8, None, None), (131.7, 'd', 2.8), (128.2, 'd', 3.6), (117.1, None, None), (116.9, 'd', 22.3)] | 14 | 10 | 11 |
10.1039_d0ob00551g | C(F)(F)(F)c1ccc(C(C#N)=C2C=CC(=O)C=C2)cc1 | 7 | 7 | [0.1516117 0.28671877 0.29245318 0.40429691] | [0.14857395 0.41796879 0.83510709 0.46015626] | 1H NMR | 500 MHz | CDCl3 | 7.83 (dd, J = 10.0, 2.7 Hz, 1H), 7.80 (d, J = 8.2 Hz, 2H), 7.65 (d, J = 8.1 Hz, 2H), 7.38 (dd, J = 10.1, 2.7 Hz, 1H), 6.62 (dd, J = 10.0, 1.7 Hz, 1H), 6.48 (dd, J = 10.1, 1.8 Hz, 1H) | null | [('dd', ['10.0Hz', '2.7Hz'], '1H', 7.83, 7.83), ('d', ['8.2Hz'], '2H', 7.8, 7.8), ('d', ['8.1Hz'], '2H', 7.65, 7.65), ('dd', ['10.1Hz', '2.7Hz'], '1H', 7.38, 7.38), ('dd', ['10.0Hz', '1.7Hz'], '1H', 6.62, 6.62), ('dd', ['10.1Hz', '1.8Hz'], '1H', 6.48, 6.48)] | 8 | 4 | 8 |
10.1039_d0ob00551g | C(F)(F)(F)c1ccc(C(C#N)=C2C=CC(=O)C=C2)cc1 | 7 | 7 | [0.1516117 0.28671877 0.29245318 0.40429691] | [0.14857395 0.41796879 0.83510709 0.46015626] | 13C NMR | 126 MHz | CDCl3 | 186.4, 141.2, 136.7, 135.4, 133.8, 133.1 (q, J = 33.2 Hz), 132.2, 132.1, 130.9, 126.6 (q, J = 3.7 Hz), 123.6 (q, J = 272.6 Hz), 121 | null | [(186.4, None, None), (141.2, None, None), (136.7, None, None), (135.4, None, None), (133.8, None, None), (133.1, 'q', 33.2), (132.2, None, None), (132.1, None, None), (130.9, None, None), (126.6, 'q', 3.7), (123.6, 'q', 272.6), (121.0, None, None)] | 15 | 11 | 12 |
10.1039_d0ob00551g | Cc1cc(C)cc(C(C#N)=C2C=CC(=O)C=C2)c1 | 7 | 7 | [0.15078323 0.67109379 0.27974982 0.79843756] | [0.14857395 0.84218751 0.84836274 0.91406257] | 1H NMR | 500 MHz | CDCl3 | 7.82 (dd, J = 10.0, 2.6 Hz, 1H), 7.50 (dd, J = 10.1, 2.6 Hz, 1H), 7.17 (s, 1H), 7.12 (s, 2H), 6.60 (dd, J = 10.0, 1.8 Hz, 1H), 6.48 (dd, J = 10.1, 1.8 Hz, 1H), 2.39 (s, 6H) | null | [('dd', ['10.0Hz', '2.6Hz'], '1H', 7.82, 7.82), ('dd', ['10.1Hz', '2.6Hz'], '1H', 7.5, 7.5), ('s', [], '1H', 7.17, 7.17), ('s', [], '2H', 7.12, 7.12), ('dd', ['10.0Hz', '1.8Hz'], '1H', 6.6, 6.6), ('dd', ['10.1Hz', '1.8Hz'], '1H', 6.48, 6.48), ('s', [], '6H', 2.39, 2.39)] | 13 | 5 | 13 |
10.1039_d0ob00551g | Cc1cc(C)cc(C(C#N)=C2C=CC(=O)C=C2)c1 | 7 | 7 | [0.15078323 0.67109379 0.27974982 0.79843756] | [0.14857395 0.84218751 0.84836274 0.91406257] | 13C NMR | 126 MHz | CDCl3 | 186.8, 139.5, 139.4, 137.2, 135.0, 133.3, 132.1, 131.5, 131.3, 128.4, 124.79, 117.4, 21.5 | null | [(186.8, None, None), (139.5, None, None), (139.4, None, None), (137.2, None, None), (135.0, None, None), (133.3, None, None), (132.1, None, None), (131.5, None, None), (131.3, None, None), (128.4, None, None), (124.79, None, None), (117.4, None, None), (21.5, None, None)] | 16 | 11 | 13 |
10.1039_d0ob00551g | C(C#N)(=C1C=CC(=O)C=C1)c1cccc(Cl)c1 | 8 | 8 | [0.14995474 0.17128908 0.25517161 0.29746096] | [0.14691699 0.33398441 0.84836274 0.46015626] | 1H NMR | 500 MHz | CDCl3 | 7.75 (dd, J = 10.0, 2.7 Hz, 1H), 7.48-7.40 (m, 3H), 7.37-7.31 (m, 2H), 6.56 (dd, J = 10.0, 1.8 Hz, 1H), 6.44 (dd, J = 10.1, 1.8 Hz, 1H) | null | [('dd', ['10.0Hz', '2.7Hz'], '1H', 7.75, 7.75), ('m', [], '3H', 7.48, 7.4), ('m', [], '2H', 7.37, 7.31), ('dd', ['10.0Hz', '1.8Hz'], '1H', 6.56, 6.56), ('dd', ['10.1Hz', '1.8Hz'], '1H', 6.44, 6.44)] | 8 | 6 | 8 |
10.1039_d0ob00551g | C(C#N)(=C1C=CC(=O)C=C1)c1cccc(Cl)c1 | 8 | 8 | [0.14995474 0.17128908 0.25517161 0.29746096] | [0.14691699 0.33398441 0.84836274 0.46015626] | 13C NMR | 126 MHz | CDCl3 | 186.5, 140.7, 136.8 135.7, 134.0, 133.6, 132.0, 131.9, 131.5, 130.8, 130.3, 128.7, 122.1, 116.9 | null | [(186.5, None, None), (136.8, None, None), (140.7, None, None), (135.7, None, None), (134.0, None, None), (133.6, None, None), (132.0, None, None), (131.9, None, None), (131.5, None, None), (130.8, None, None), (130.3, None, None), (128.7, None, None), (122.1, None, None), (116.9, None, None)] | 14 | 12 | 14 |
10.1039_d0ob00551g | C(C#N)(=C1C=CC(=O)C=C1)c1cccc(F)c1 | 8 | 8 | [0.14995474 0.50078128 0.25489544 0.63515626] | [0.14802163 0.67578132 0.84946742 0.85625003] | 1H NMR | 500 MHz | CDCl3 | 7.85 (dd, J = 10.0, 2.7 Hz, 1H), 7.81 (d, J = 8.2 Hz, 2H), 7.65 (d, J = 8.1 Hz, 2H), 7.38 (dd, J = 10.1, 2.7 Hz, 1H), 6.65 (dd, J = 10.0, 1.9 Hz, 1H), 6.50 (dd, J = 10.1, 1.9 Hz, 1H) | null | [('dd', ['10.0Hz', '2.7Hz'], '1H', 7.85, 7.85), ('d', ['8.2Hz'], '2H', 7.81, 7.81), ('d', ['8.1Hz'], '2H', 7.65, 7.65), ('dd', ['10.1Hz', '2.7Hz'], '1H', 7.38, 7.38), ('dd', ['10.0Hz', '1.9Hz'], '1H', 6.65, 6.65), ('dd', ['10.1Hz', '1.9Hz'], '1H', 6.5, 6.5)] | 8 | 6 | 8 |
10.1039_d0ob00551g | C(C#N)(=C1C=CC(=O)C=C1)c1cccc(F)c1 | 8 | 8 | [0.14995474 0.50078128 0.25489544 0.63515626] | [0.14802163 0.67578132 0.84946742 0.85625003] | 13C NMR | 126 MHz | CDCl3 | 186.4, 162.8 (d, J = 250.3 Hz), 140.6, 136.8, 134.1, 133.7 (d, J = 7.9 Hz), 131.9, 131.8, 131.2 (d, J = 8.3 Hz), 126.3 (d, J = 3.2 Hz), 122.2, 118.4 (d, J = 21.1 Hz), 117.4 (d, J = 23.4 Hz), 116.9 | null | [(186.4, None, None), (162.8, 'd', 250.3), (140.6, None, None), (136.8, None, None), (134.1, None, None), (133.7, 'd', 7.9), (131.9, None, None), (131.8, None, None), (131.2, 'd', 8.3), (126.3, 'd', 3.2), (122.2, None, None), (118.4, 'd', 21.1), (117.4, 'd', 23.4), (116.9, None, None)] | 14 | 12 | 14 |
10.1039_d0ob00551g | Cc1ccccc1C(C#N)=C1C=CC(=O)C=C1 | 9 | 9 | [0.1502309 0.09609376 0.25489544 0.20546876] | [0.14691699 0.2496094 0.84836274 0.40507815] | 1H NMR | 500 MHz | CDCl3 | 7.85 (dd, J = 10.0, 2.6 Hz, 1H), 7.42 (td, J = 7.6, 1.2 Hz, 1H), 7.32 (dd, J = 16.8, 8.0 Hz, 2H), 7.18 (dd, J = 7.6, 0.8 Hz, 1H), 7.08 (dd, J = 10.1, 2.6 Hz, 1H), 6.61 (dd, J = 10.0, 1.8 Hz, 1H), 6.39 (dd, J = 10.1, 1.9 Hz, 1H), 2.37 (s, 3H) | null | [('dd', ['10.0Hz', '2.6Hz'], '1H', 7.85, 7.85), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.42, 7.42), ('dd', ['16.8Hz', '8.0Hz'], '2H', 7.32, 7.32), ('dd', ['7.6Hz', '0.8Hz'], '1H', 7.18, 7.18), ('dd', ['10.1Hz', '2.6Hz'], '1H', 7.08, 7.08), ('dd', ['10.0Hz', '1.8Hz'], '1H', 6.61, 6.61), ('dd', ['10.1Hz', '1.9Hz'], '1H', 6.39,... | 11 | 7 | 11 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.