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_d3ob00927k | COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1O | 13 | 13 | [0.43798936 0.24257814 0.55784273 0.33515626] | [0.1474693 0.34921877 0.84836274 0.40351563] | 13C NMR | 151 MHz | DMSO-d6 | 169.4, 148.7, 148.3, 147.6, 145.2, 135.0, 131.2, 131.0, 125.2, 124.6, 122.4, 119.1, 107.9, 102.8, 102.0, 98.0, 66.5, 56.0 | null | [(169.4, None, None), (148.7, None, None), (148.3, None, None), (147.6, None, None), (145.2, None, None), (135.0, None, None), (131.2, None, None), (131.0, None, None), (125.2, None, None), (124.6, None, None), (122.4, None, None), (119.1, None, None), (107.9, None, None), (102.8, None, None), (102.0, None, None), (98.... | 21 | 18 | 18 |
10.1039_d3ob00927k | CCC1(c2ccc(Nc3c4c(c(-c5cc(OC)c(O)c(OC)c5)c5cc6c(cc35)OCO6)C(=O)OC4)cc2)CCC(=O)NC1=O | 13 | 13 | [0.41589658 0.60703127 0.57938316 0.74609382] | [0.14912627 0.75546881 0.84946742 0.80468757] | 1H NMR | 600 MHz | DMSO-d6 | 10.79 (s, 1H), 8.52 (s, 1H), 8.25 (s, 1H), 7.44 (s, 1H), 7.10 (d, J = 8.5 Hz, 2H), 7.01 (s, 1H), 6.68 (d, J = 8.5 Hz, 2H), 6.57 (s, 2H), 6.17 (s, 2H), 5.09 (s, 2H), 3.74 (s, 6H), 2.45 (d, J = 17.0 Hz, 1H), 2.27 (d, J = 12.5 Hz, 1H), 2.22-2.09 (m, 2H), 1.85 (dq, J = 14.6, 7.3 Hz, 1H), 1.78 (dq, J = 14.4, 7.3 Hz, 1H), 0.... | null | [('s', [], '1H', 10.79, 10.79), ('s', [], '1H', 8.52, 8.52), ('s', [], '1H', 8.25, 8.25), ('s', [], '1H', 7.44, 7.44), ('d', ['8.5Hz'], '2H', 7.1, 7.1), ('s', [], '1H', 7.01, 7.01), ('d', ['8.5Hz'], '2H', 6.68, 6.68), ('s', [], '2H', 6.57, 6.57), ('s', [], '2H', 6.17, 6.17), ('s', [], '2H', 5.09, 5.09), ('s', [], '6H',... | 30 | 15 | 30 |
10.1039_d3ob00927k | CCC1(c2ccc(Nc3c4c(c(-c5cc(OC)c(O)c(OC)c5)c5cc6c(cc35)OCO6)C(=O)OC4)cc2)CCC(=O)NC1=O | 13 | 13 | [0.41589658 0.60703127 0.57938316 0.74609382] | [0.14912627 0.75546881 0.84946742 0.80468757] | 13C NMR | 151 MHz | DMSO-d6 | 176.0, 172.9, 169.2, 149.6, 148.3, 147.6, 144.1, 136.1, 135.3, 134.0, 131.2, 130.5, 130.3, 129.5, 127.0, 124.8, 119.2, 114.9, 107.8, 103.3, 102.2, 99.5, 67.1, 56.1, 49.4, 32.2, 29.1, 26.0, 8.9 | null | [(176.0, None, None), (172.9, None, None), (169.2, None, None), (149.6, None, None), (148.3, None, None), (147.6, None, None), (144.1, None, None), (136.1, None, None), (135.3, None, None), (134.0, None, None), (131.2, None, None), (130.5, None, None), (130.3, None, None), (129.5, None, None), (127.0, None, None), (124... | 34 | 29 | 29 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1O | 14 | 14 | [0.43136153 0.25703126 0.56391821 0.39453129] | [0.14857395 0.40390627 0.84891508 0.45390628] | 1H NMR | 600 MHz | DMSO-d6 | 8.53 (s, 1H), 8.43 (s, 1H), 7.64 (d, J = 7.5 Hz, 1H), 7.61 (d, J = 8.2 Hz, 1H), 7.54 (s, 1H), 7.46 (d, J = 7.4 Hz, 1H), 7.27 (td, J = 7.5, 0.9 Hz, 1H), 7.19 (td, J = 7.4, 0.9 Hz, 1H), 7.03 (s, 1H), 6.93 (d, J = 2.0 Hz, 1H), 6.66 (dd, J = 8.2, 2.1 Hz, 1H), 6.60 (s, 2H), 6.17 (s, 2H), 5.10 (s, 2H), 3.75 (s, 6H), 1.40 (s,... | null | [('s', [], '1H', 8.53, 8.53), ('s', [], '1H', 8.43, 8.43), ('d', ['7.5Hz'], '1H', 7.64, 7.64), ('d', ['8.2Hz'], '1H', 7.61, 7.61), ('s', [], '1H', 7.54, 7.54), ('d', ['7.4Hz'], '1H', 7.46, 7.46), ('td', ['7.5Hz', '0.9Hz'], '1H', 7.27, 7.27), ('td', ['7.4Hz', '0.9Hz'], '1H', 7.19, 7.19), ('s', [], '1H', 7.03, 7.03), ('d... | 29 | 16 | 29 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1O | 14 | 14 | [0.43136153 0.25703126 0.56391821 0.39453129] | [0.14857395 0.40390627 0.84891508 0.45390628] | 13C NMR | 151 MHz | DMSO-d6 | 169.3, 154.8, 152.6, 149.5, 148.3, 147.6, 144.6, 139.0, 135.5, 135.3, 133.0, 131.3, 130.6, 129.9, 129.7, 126.9, 125.6, 124.9, 122.4, 120.8, 119.3, 118.7, 114.1, 109.5, 107.8, 103.3, 102.2, 99.7, 67.4, 56.1, 46.2, 27.0 | null | [(169.3, None, None), (154.8, None, None), (152.6, None, None), (149.5, None, None), (148.3, None, None), (147.6, None, None), (144.6, None, None), (139.0, None, None), (135.5, None, None), (135.3, None, None), (133.0, None, None), (131.3, None, None), (130.6, None, None), (129.9, None, None), (129.7, None, None), (126... | 36 | 32 | 32 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(-c4ccccc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 14 | 14 | [0.4385417 0.71875007 0.55784273 0.83671878] | [0.14636467 0.84765632 0.84891508 0.90234382] | 1H NMR | 600 MHz | CDCl3 | 7.57 (t, J = 7.4 Hz, 2H), 7.51 (t, J = 7.4 Hz, 1H), 7.38 (d, J = 7.4 Hz, 2H), 7.17 (s, 1H), 7.05 (s, 1H), 6.60 (s, 2H), 6.05 (s, 2H), 5.13 (s, 2H), 3.98 (s, 3H), 3.86 (s, 6H) | null | [('t', ['7.4Hz'], '2H', 7.57, 7.57), ('t', ['7.4Hz'], '1H', 7.51, 7.51), ('d', ['7.4Hz'], '2H', 7.38, 7.38), ('s', [], '1H', 7.17, 7.17), ('s', [], '1H', 7.05, 7.05), ('s', [], '2H', 6.6, 6.6), ('s', [], '2H', 6.05, 6.05), ('s', [], '2H', 5.13, 5.13), ('s', [], '3H', 3.98, 3.98), ('s', [], '6H', 3.86, 3.86)] | 22 | 10 | 22 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(-c4ccccc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 14 | 14 | [0.4385417 0.71875007 0.55784273 0.83671878] | [0.14636467 0.84765632 0.84891508 0.90234382] | 13C NMR | 151 MHz | CDCl3 | 170.0, 153.1, 150.2, 148.5, 139.8, 138.5, 137.9, 136.4, 133.4, 132.5, 131.1, 130.6, 129.4, 129.4, 128.6, 118.5, 107.4, 104.1, 102.1, 102.0, 68.1, 61.2, 56.3 | null | [(170.0, None, None), (153.1, None, None), (150.2, None, None), (148.5, None, None), (139.8, None, None), (138.5, None, None), (137.9, None, None), (136.4, None, None), (133.4, None, None), (132.5, None, None), (131.1, None, None), (130.6, None, None), (129.4, None, None), (129.4, None, None), (128.6, None, None), (118... | 28 | 23 | 23 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(B4OC(C)(C)C(C)(C)O4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 15 | 15 | [0.42749531 0.28750001 0.56833678 0.43203126] | [0.14802163 0.44765626 0.84836274 0.50195316] | 1H NMR | 600 MHz | CDCl3 | 8.37 (s, 1H), 7.09 (s, 1H), 6.51 (s, 2H), 6.08 (s, 2H), 5.53 (s, 2H), 3.96 (s, 3H), 3.83 (s, 6H), 1.43 (s, 12H) | null | [('s', [], '1H', 8.37, 8.37), ('s', [], '1H', 7.09, 7.09), ('s', [], '2H', 6.51, 6.51), ('s', [], '2H', 6.08, 6.08), ('s', [], '2H', 5.53, 5.53), ('s', [], '3H', 3.96, 3.96), ('s', [], '6H', 3.83, 3.83), ('s', [], '12H', 1.43, 1.43)] | 29 | 8 | 29 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(B4OC(C)(C)C(C)(C)O4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 15 | 15 | [0.42749531 0.28750001 0.56833678 0.43203126] | [0.14802163 0.44765626 0.84836274 0.50195316] | 13C NMR | 151 MHz | CDCl3 | 170.2, 153.0, 150.5, 149.9, 148.0, 143.3, 139.2, 137.8, 130.8, 130.3, 118.3, 107.1, 105.1, 103.9, 101.8, 84.3, 70.7, 61.1, 56.2, 25.2 | null | [(170.2, None, None), (153.0, None, None), (150.5, None, None), (149.9, None, None), (148.0, None, None), (143.3, None, None), (139.2, None, None), (137.8, None, None), (130.8, None, None), (130.3, None, None), (118.3, None, None), (107.1, None, None), (105.1, None, None), (103.9, None, None), (101.8, None, None), (84.... | 28 | 21 | 20 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(N)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 16 | 16 | [0.42804762 0.27812501 0.56833678 0.39140628] | [0.14857395 0.40937501 0.84781045 0.46406251] | 1H NMR | 600 MHz | DMSO-d6 | 7.72 (s, 1H), 6.83 (s, 1H), 6.50 (s, 2H), 6.14 (s, 2H), 5.99 (s, 2H), 5.23 (s, 2H), 3.76 (s, 3H), 3.72 (s, 6H) | null | [('s', [], '1H', 7.72, 7.72), ('s', [], '1H', 6.83, 6.83), ('s', [], '2H', 6.5, 6.5), ('s', [], '2H', 6.14, 6.14), ('s', [], '2H', 5.99, 5.99), ('s', [], '2H', 5.23, 5.23), ('s', [], '3H', 3.76, 3.76), ('s', [], '6H', 3.72, 3.72)] | 19 | 8 | 19 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(N)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 16 | 16 | [0.42804762 0.27812501 0.56833678 0.39140628] | [0.14857395 0.40937501 0.84781045 0.46406251] | 13C NMR | 151 MHz | DMSO-d6 | 170.0, 152.3, 148.1, 147.8, 137.4, 136.6, 131.5, 130.5, 126.2, 121.1, 120.3, 118.7, 108.1, 102.8, 101.8, 98.7, 67.2, 60.1, 55.9 | null | [(170.0, None, None), (152.3, None, None), (148.1, None, None), (147.8, None, None), (137.4, None, None), (136.6, None, None), (131.5, None, None), (130.5, None, None), (126.2, None, None), (121.1, None, None), (120.3, None, None), (118.7, None, None), (108.1, None, None), (102.8, None, None), (101.8, None, None), (98.... | 22 | 19 | 19 |
10.1002_anie.201802040 | BrCc1cc2cc3ccccc3cc2cc1Br | 2 | 2 | [0.42589614 0.68203125 0.57025834 0.71484375] | [0.14104353 0.73359375 0.85898273 0.88203125] | 1H NMR | 300 MHz | CDCl3 | 8.40 (s, 1H), 8.33 (s, 1H), 8.29 (s, 1H), 8.13 (s, 1H), 8.01 (dd, J = 6.6, 3.3 Hz, 2H), 7.56-7.49 (m, 2H), 4.84 (s, 2H) | null | [('s', [], '1H', 8.4, 8.4), ('s', [], '1H', 8.33, 8.33), ('s', [], '1H', 8.29, 8.29), ('s', [], '1H', 8.13, 8.13), ('dd', ['6.6Hz', '3.3Hz'], '2H', 8.01, 8.01), ('m', [], '2H', 7.56, 7.49), ('s', [], '2H', 4.84, 4.84)] | 10 | 9 | 10 |
10.1002_anie.201802040 | OCCCc1cc2cc3ccccc3cc2cc1Br | 3 | 3 | [0.40764345 0.18261719 0.59127659 0.21601562] | [0.14214975 0.23359375 0.85898273 0.40546875] | 1H NMR | 500 MHz | CDCl3 | 8.37-8.35 (m, 1H), 8.32 (d, J = 1.1 Hz, 1H), 8.28 (s, 1H), 8.03-7.98 (m, 2H), 7.88 (d, J = 1.0 Hz, 1H), 7.52-7.46 (m, 2H), 3.82 (t, J = 6.3 Hz, 2H), 3.09-3.02 (m, 2H), 2.12-2.03 (m, 2H), 1.40 (s, 1H) | null | [('m', [], '1H', 8.37, 8.35), ('d', ['1.1Hz'], '1H', 8.32, 8.32), ('s', [], '1H', 8.28, 8.28), ('m', [], '2H', 8.03, 7.98), ('d', ['1.0Hz'], '1H', 7.88, 7.88), ('m', [], '2H', 7.52, 7.46), ('t', ['6.3Hz'], '2H', 3.82, 3.82), ('m', [], '2H', 3.09, 3.02), ('m', [], '2H', 2.12, 2.03), ('s', [], '1H', 1.4, 1.4)] | 15 | 12 | 15 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1cccc2cccnc12 | 2 | 2 | [0.15133554 0.60585943 0.27947368 0.69570314] | [0.14691699 0.71406254 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 13.95 (s, 1H), 8.84 (dd, J = 4.4, 1.6 Hz, 1H), 8.26 (dd, J = 8.4, 1.6 Hz, 1H), 8.07 (dd, J = 7.2, 1.2 Hz, 1H), 7.70 (dd, J = 8.0, 1.2 Hz, 1H), 7.52 (dd, J = 8.0, 7.2 Hz, 1H), 7.48 (dd, J = 8.4, 4.4 Hz, 1H), 4.08 (s, 2H), 2.42 (t, J = 6.0 Hz, 2H), 2.29 (t, J = 6.0 Hz, 2H), 1.90 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.95, 13.95), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.84, 8.84), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.26, 8.26), ('dd', ['7.2Hz', '1.2Hz'], '1H', 8.07, 8.07), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.7, 7.7), ('dd', ['8.0Hz', '7.2Hz'], '1H', 7.52, 7.52), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.48, 7.48), ('s', [], '2H'... | 15 | 11 | 15 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1cccc2cccnc12 | 2 | 2 | [0.15133554 0.60585943 0.27947368 0.69570314] | [0.14691699 0.71406254 0.84836274 0.89531253] | 13C NMR | 125 MHz | CDCl3 | 198.3, 174.3, 147.5, 145.0, 138.9, 138.4, 132.4, 128.7, 127.6, 125.9, 120.8, 114.7, 36.9, 29.9, 25.3, 20.7 | null | [(198.3, None, None), (174.3, None, None), (147.5, None, None), (145.0, None, None), (138.9, None, None), (138.4, None, None), (132.4, None, None), (128.7, None, None), (127.6, None, None), (125.9, None, None), (120.8, None, None), (114.7, None, None), (36.9, None, None), (29.9, None, None), (25.3, None, None), (20.7, ... | 16 | 16 | 16 |
10.1039_c6cc03846h | Cc1ccc(CC2=C(O)CCCC2=O)c2ncccc12 | 3 | 3 | [0.15133554 0.12382814 0.27947368 0.23144533] | [0.14802163 0.25117188 0.84946742 0.43203126] | 1H NMR | 400 MHz | CDCl3 | 14.04 (s, 1H), 8.83 (dd, J = 4.4, 1.6 Hz, 1H), 8.43 (dd, J = 8.4, 1.6 Hz, 1H), 7.95 (d, J = 7.2 Hz, 1H), 7.51 (dd, J = 8.4, 4.4 Hz, 1H), 7.35 (dd, J = 7.2, 0.8 Hz, 1H), 4.04 (s, 2H), 2.64 (s, 3H), 2.40 (t, J = 5.6 Hz, 2H), 2.28 (t, J = 5.6 Hz, 2H), 1.90 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 14.04, 14.04), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.83, 8.83), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.43, 8.43), ('d', ['7.2Hz'], '1H', 7.95, 7.95), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.51, 7.51), ('dd', ['7.2Hz', '0.8Hz'], '1H', 7.35, 7.35), ('s', [], '2H', 4.04, 4.04), ('s', [], '3H', 2.64, 2.64), ('t', ['5.... | 17 | 11 | 17 |
10.1039_c6cc03846h | Cc1ccc(CC2=C(O)CCCC2=O)c2ncccc12 | 3 | 3 | [0.15133554 0.12382814 0.27947368 0.23144533] | [0.14802163 0.25117188 0.84946742 0.43203126] | 13C NMR | 100 MHz | CDCl3 | 198.3, 174.3, 146.9, 145.2, 136.8, 134.8, 132.6, 132.0, 128.0, 120.4, 114.9, 36.9, 29.9, 25.2, 20.7, 18.4 | null | [(198.3, None, None), (174.3, None, None), (146.9, None, None), (145.2, None, None), (136.8, None, None), (134.8, None, None), (132.6, None, None), (132.0, None, None), (128.0, None, None), (120.4, None, None), (114.9, None, None), (36.9, None, None), (29.9, None, None), (25.2, None, None), (20.7, None, None), (18.4, N... | 17 | 17 | 16 |
10.1039_c6cc03846h | COc1ccc(CC2=C(O)CCCC2=O)c2ncccc12 | 3 | 3 | [0.1516117 0.44687502 0.27919751 0.55781254] | [0.14636467 0.57539067 0.85001971 0.75664065] | 1H NMR | 400 MHz | CDCl3 | 13.95 (s, 1H), 8.82 (dd, J = 4.4, 1.6 Hz, 1H), 8.68 (dd, J = 8.4, 1.6 Hz, 1H), 7.95 (d, J = 8.0 Hz, 1H), 7.45 (dd, J = 8.4, 4.4 Hz, 1H), 6.83 (d, J = 8.0 Hz, 1H), 3.97 (s, 5H), 2.41 (t, J = 6.0 Hz, 2H), 2.28 (t, J = 6.0 Hz, 2H), 1.90 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.95, 13.95), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.82, 8.82), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.68, 8.68), ('d', ['8.0Hz'], '1H', 7.95, 7.95), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.45, 7.45), ('d', ['8.0Hz'], '1H', 6.83, 6.83), ('s', [], '5H', 3.97, 3.97), ('t', ['6.0Hz'], '2H', 2.41, 2.41), ('t', ['6.0Hz... | 17 | 11 | 17 |
10.1039_c6cc03846h | COc1ccc(CC2=C(O)CCCC2=O)c2ncccc12 | 3 | 3 | [0.1516117 0.44687502 0.27919751 0.55781254] | [0.14636467 0.57539067 0.85001971 0.75664065] | 13C NMR | 125 MHz | CDCl3 | 198.4, 174.2, 153.5, 147.7, 145.3, 133.2, 132.1, 130.5, 121.3, 119.8, 115.2, 105.0, 55.8, 36.9, 29.9, 24.7, 20.7 | null | [(198.4, None, None), (174.2, None, None), (153.5, None, None), (147.7, None, None), (145.3, None, None), (133.2, None, None), (132.1, None, None), (130.5, None, None), (121.3, None, None), (119.8, None, None), (115.2, None, None), (105.0, None, None), (55.8, None, None), (36.9, None, None), (29.9, None, None), (24.7, ... | 17 | 17 | 17 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(F)c2cccnc12 | 3 | 3 | [0.1516117 0.77148445 0.27919751 0.88125001] | [0.14691699 0.89843757 0.84725811 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 13.33 (s, 1H), 8.89 (dd, J = 4.4, 1.2 Hz, 1H), 8.79-8.33 (m, 1H), 8.00 (dd, J = 8.0, 6.4 Hz, 1H), 7.55 (dd, J = 8.4, 4.4 Hz, 1H), 7.24-7.12 (m, 1H), 4.02 (s, 2H), 2.42 (t, J = 6.0 Hz, 2H), 2.28 (t, J = 6.4 Hz, 2H), 1.90 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.33, 13.33), ('dd', ['4.4Hz', '1.2Hz'], '1H', 8.89, 8.89), ('m', [], '1H', 8.79, 8.33), ('dd', ['8.0Hz', '6.4Hz'], '1H', 8.0, 8.0), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.24, 7.12), ('s', [], '2H', 4.02, 4.02), ('t', ['6.0Hz'], '2H', 2.42, 2.42), ('t', ['6.4Hz'], '2H', 2.28, ... | 14 | 10 | 14 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(F)c2cccnc12 | 3 | 3 | [0.1516117 0.77148445 0.27919751 0.88125001] | [0.14691699 0.89843757 0.84725811 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 198.4, 174.0, 156.1 (d, J = 253.7 Hz), 148.5, 145.1 (d, J = 2.8 Hz) , 134.7 (d, J = 4.6 Hz), 131.7 (d, J = 13.7 Hz), 131.7, 120.8 (d, J = 2.2 Hz), 119.4 (d, J = 17.3 Hz), 114.7, 110.9 (d, J = 18.5 Hz), 36.8, 29.8, 24.7, 20.6 | null | [(198.4, None, None), (174.0, None, None), (156.1, 'd', 253.7), (148.5, None, None), (145.1, 'd', 2.8), (134.7, 'd', 4.6), (131.7, 'd', 13.7), (131.7, None, None), (120.8, 'd', 2.2), (119.4, 'd', 17.3), (114.7, None, None), (110.9, 'd', 18.5), (36.8, None, None), (29.8, None, None), (24.7, None, None), (20.6, None, Non... | 16 | 16 | 16 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(Cl)c2cccnc12 | 4 | 4 | [0.15133554 0.28984376 0.27919751 0.40039066] | [0.14691699 0.41757815 0.84836274 0.59882817] | 1H NMR | 400 MHz | CDCl3 | 13.34 (s, 1H), 8.89 (dd, J = 4.4, 1.6 Hz, 1H), 8.68 (dd, J = 8.4, 1.6 Hz, 1H), 8.00 (d, J = 7.6 Hz, 1H), 7.65-7.51 (m, 2H), 4.04 (s, 2H), 2.41 (t, J = 6.4 Hz, 2H), 2.28 (t, J = 6.4 Hz, 2H), 1.98-1.83 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.34, 13.34), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.89, 8.89), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.68, 8.68), ('d', ['7.6Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.65, 7.51), ('s', [], '2H', 4.04, 4.04), ('t', ['6.4Hz'], '2H', 2.41, 2.41), ('t', ['6.4Hz'], '2H', 2.28, 2.28), ('p', ['6.4Hz'], '2H', 1.98, 1.8... | 14 | 10 | 14 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(Cl)c2cccnc12 | 4 | 4 | [0.15133554 0.28984376 0.27919751 0.40039066] | [0.14691699 0.41757815 0.84836274 0.59882817] | 13C NMR | 125 MHz | CDCl3 | 198.3, 174.1, 148.2, 145.6, 138.2, 135.2, 132.1, 129.2, 127.5, 126.6, 121.6, 114.4, 36.8, 29.8, 25.0, 20.6 | null | [(198.3, None, None), (174.1, None, None), (148.2, None, None), (145.6, None, None), (138.2, None, None), (135.2, None, None), (132.1, None, None), (129.2, None, None), (127.5, None, None), (126.6, None, None), (121.6, None, None), (114.4, None, None), (36.8, None, None), (29.8, None, None), (25.0, None, None), (20.6, ... | 16 | 16 | 16 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(Br)c2cccnc12 | 4 | 4 | [0.1516117 0.61250004 0.27947368 0.72500001] | [0.14636467 0.74218757 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 13.30 (s, 1H), 8.86 (dd, J = 4.4, 1.6 Hz, 1H), 8.65 (dd, J = 8.4, 1.6 Hz, 1H), 7.94 (d, J = 8.0 Hz, 1H), 7.78 (d, J = 8.0 Hz, 1H), 7.59 (dd, J = 8.4, 4.4 Hz, 1H), 4.03 (s, 2H), 2.41 (s, 2H), 2.29 (s, 2H), 1.90 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.3, 13.3), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.86, 8.86), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.65, 8.65), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('d', ['8.0Hz'], '1H', 7.78, 7.78), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.59, 7.59), ('s', [], '2H', 4.03, 4.03), ('s', [], '2H', 2.41, 2.41), ('s', [], '2H', 2.29, ... | 14 | 10 | 14 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(Br)c2cccnc12 | 4 | 4 | [0.1516117 0.61250004 0.27947368 0.72500001] | [0.14636467 0.74218757 0.84836274 0.89531253] | 13C NMR | 125 MHz | CDCl3 | 198.2, 174.1, 148.3, 145.8, 138.9, 137.9, 132.6, 131.3, 127.9, 121.9, 119.5, 114.3, 36.8, 29.7, 25.0, 20.6 | null | [(198.2, None, None), (174.1, None, None), (148.3, None, None), (145.8, None, None), (138.9, None, None), (137.9, None, None), (132.6, None, None), (131.3, None, None), (127.9, None, None), (121.9, None, None), (119.5, None, None), (114.3, None, None), (36.8, None, None), (29.7, None, None), (25.0, None, None), (20.6, ... | 16 | 16 | 16 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(I)c2cccnc12 | 5 | 5 | [0.1516117 0.12207032 0.27919751 0.23320314] | [0.14802163 0.25078126 0.84891508 0.43203126] | 1H NMR | 400 MHz | CDCl3 | 13.34 (s, 1H), 8.82 (d, J = 4.4 Hz, 1H), 8.49 (d, J = 8.4 Hz, 1H), 8.07 (d, J = 7.6 Hz, 1H), 7.80 (d, J = 7.6 Hz, 1H), 7.55 (dd, J = 8.4, 4.4 Hz, 1H), 4.03 (s, 2H), 2.41 (t, J = 6.4 Hz, 2H), 2.28 (t, J = 6.4 Hz, 2H), 1.97-1.84 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.34, 13.34), ('d', ['4.4Hz'], '1H', 8.82, 8.82), ('d', ['8.4Hz'], '1H', 8.49, 8.49), ('d', ['7.6Hz'], '1H', 8.07, 8.07), ('d', ['7.6Hz'], '1H', 7.8, 7.8), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.55, 7.55), ('s', [], '2H', 4.03, 4.03), ('t', ['6.4Hz'], '2H', 2.41, 2.41), ('t', ['6.4Hz'], '2H', 2.28, 2.28),... | 14 | 10 | 14 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(I)c2cccnc12 | 5 | 5 | [0.1516117 0.12207032 0.27919751 0.23320314] | [0.14802163 0.25078126 0.84891508 0.43203126] | 13C NMR | 125 MHz | CDCl3 | 198.2, 174.2, 148.4, 145.7, 142.7, 140.0, 138.7, 133.4, 130.2, 122.4, 114.2, 95.6, 36.8, 29.7, 25.0, 20.6 | null | [(198.2, None, None), (174.2, None, None), (148.4, None, None), (145.7, None, None), (142.7, None, None), (140.0, None, None), (138.7, None, None), (133.4, None, None), (130.2, None, None), (122.4, None, None), (114.2, None, None), (95.6, None, None), (36.8, None, None), (29.7, None, None), (25.0, None, None), (20.6, N... | 16 | 16 | 16 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(C(F)(F)F)c2cccnc12 | 5 | 5 | [0.1516117 0.44687502 0.27919751 0.55781254] | [0.14802163 0.57500003 0.85057205 0.78281256] | 1H NMR | 400 MHz | CDCl3 | 13.27 (s, 1H), 8.95 (dd, J = 4.4, 1.6 Hz, 1H), 8.74-8.57 (m, 1H), 8.15 (d, J = 7.6 Hz, 1H), 7.90 (d, J = 7.6 Hz, 1H), 7.64 (dd, J = 8.8, 4.4 Hz, 1H), 4.12 (s, 2H), 2.43 (t, J = 6.4 Hz, 2H), 2.30 (t, J = 6.4 Hz, 2H), 1.92 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.27, 13.27), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.95, 8.95), ('m', [], '1H', 8.74, 8.57), ('d', ['7.6Hz'], '1H', 8.15, 8.15), ('d', ['7.6Hz'], '1H', 7.9, 7.9), ('dd', ['8.8Hz', '4.4Hz'], '1H', 7.64, 7.64), ('s', [], '2H', 4.12, 4.12), ('t', ['6.4Hz'], '2H', 2.43, 2.43), ('t', ['6.4Hz'], '2H', 2.3, 2.3)... | 14 | 10 | 14 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(C(F)(F)F)c2cccnc12 | 5 | 5 | [0.1516117 0.44687502 0.27919751 0.55781254] | [0.14802163 0.57500003 0.85057205 0.78281256] | 13C NMR | 150 MHz | CDCl3 | 198.2, 174.4, 148.3, 145.2, 143.9, 135.0, 130.8, 126.2(q, J = 5.7 Hz), 124.8, 124.5, 124.1, 124.0 (q, J = 273.5 Hz), 122.1, 113.9, 36.8, 29.8, 25.6, 20.6 | null | [(198.2, None, None), (174.4, None, None), (148.3, None, None), (145.2, None, None), (143.9, None, None), (135.0, None, None), (130.8, None, None), (126.2, 'q', 5.7), (124.8, None, None), (124.5, None, None), (124.1, None, None), (124.0, 'q', 273.5), (122.1, None, None), (113.9, None, None), (36.8, None, None), (29.8, ... | 17 | 17 | 18 |
10.1039_c6cc03846h | O=[N+]([O-])c1ccc(CC2=C(O)CCCC2=O)c2ncccc12 | 5 | 6 | [0.15133554 0.79921876 0.27947368 0.91015632] | [0.14691699 0.09379883 0.84836274 0.27460938] | 1H NMR | 400 MHz | CDCl3 | 12.86 (s, 1H), 9.19 (dd, J = 8.8, 1.6 Hz, 1H), 8.98 (dd, J = 4.4, 1.6 Hz, 1H), 8.36 (d, J = 8.0 Hz, 1H), 8.21 (d, J = 8.0 Hz, 1H), 7.75 (dd, J = 8.8, 4.4 Hz, 1H), 4.15 (s, 2H), 2.43 (t, J = 6.4 Hz, 2H), 2.30 (t, J = 6.4 Hz, 2H), 1.98-1.82 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 12.86, 12.86), ('dd', ['8.8Hz', '1.6Hz'], '1H', 9.19, 9.19), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.98, 8.98), ('d', ['8.0Hz'], '1H', 8.36, 8.36), ('d', ['8.0Hz'], '1H', 8.21, 8.21), ('dd', ['8.8Hz', '4.4Hz'], '1H', 7.75, 7.75), ('s', [], '2H', 4.15, 4.15), ('t', ['6.4Hz'], '2H', 2.43, 2.43), ('t', ['6.4Hz... | 14 | 10 | 14 |
10.1039_c6cc03846h | O=[N+]([O-])c1ccc(CC2=C(O)CCCC2=O)c2ncccc12 | 5 | 6 | [0.15133554 0.79921876 0.27947368 0.91015632] | [0.14691699 0.09379883 0.84836274 0.27460938] | 13C NMR | 126 MHz | CDCl3 | 198.1, 174.4, 148.9 146.9, 144.8, 143.6, 134.6, 130.6, 125.8, 123.7, 121.7, 113.3, 36.8, 29.6, 25.9, 20.6 | null | [(198.1, None, None), (148.9, None, None), (174.4, None, None), (146.9, None, None), (144.8, None, None), (143.6, None, None), (134.6, None, None), (130.6, None, None), (125.8, None, None), (123.7, None, None), (121.7, None, None), (113.3, None, None), (36.8, None, None), (29.6, None, None), (25.9, None, None), (20.6, ... | 16 | 16 | 16 |
10.1039_c6cc03846h | N#Cc1ccc(CC2=C(O)CCCC2=O)c2ncccc12 | 6 | 6 | [0.15105939 0.28945314 0.27919751 0.40039066] | [0.14691699 0.41796879 0.84836274 0.59921877] | 1H NMR | 400 MHz | CDCl3 | 12.93 (s, 1H), 8.99 (dd, J = 4.4, 1.6 Hz, 1H), 8.66 (dd, J = 8.4, 1.6 Hz, 1H), 8.18 (d, J = 7.6 Hz, 1H), 7.96 (d, J = 7.6 Hz, 1H), 7.72 (dd, J = 8.4, 4.4 Hz, 1H), 4.13 (s, 2H), 2.43 (t, J = 6.4 Hz, 2H), 2.29 (t, J = 6.4 Hz, 2H), 1.92 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 12.93, 12.93), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.99, 8.99), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.66, 8.66), ('d', ['7.6Hz'], '1H', 8.18, 8.18), ('d', ['7.6Hz'], '1H', 7.96, 7.96), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.72, 7.72), ('s', [], '2H', 4.13, 4.13), ('t', ['6.4Hz'], '2H', 2.43, 2.43), ('t', ['6.4Hz... | 14 | 10 | 14 |
10.1039_c6cc03846h | N#Cc1ccc(CC2=C(O)CCCC2=O)c2ncccc12 | 6 | 6 | [0.15105939 0.28945314 0.27919751 0.40039066] | [0.14691699 0.41796879 0.84836274 0.59921877] | 13C NMR | 126 MHz | CDCl3 | 198.2, 174.4, 149.4, 145.4, 144.6, 135.8, 134.0, 131.7, 128.2, 123.1, 116.6, 113.5, 108.3, 36.8, 29.8, 25.6, 20.6 | null | [(198.2, None, None), (174.4, None, None), (149.4, None, None), (145.4, None, None), (144.6, None, None), (135.8, None, None), (134.0, None, None), (131.7, None, None), (128.2, None, None), (123.1, None, None), (116.6, None, None), (113.5, None, None), (108.3, None, None), (36.8, None, None), (29.8, None, None), (25.6,... | 17 | 17 | 17 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(N2CCOCC2)c2cccnc12 | 6 | 6 | [0.15133554 0.61406253 0.27892136 0.76093754] | [0.14581235 0.77890631 0.84836274 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 13.96 (s, 1H), 8.82 (dd, J = 4.4, 1.6 Hz, 1H), 8.65 (dd, J = 8.4, 1.6 Hz, 1H), 7.98 (d, J = 7.6 Hz, 1H), 7.47 (dd, J = 8.4, 4.4 Hz, 1H), 7.13 (d, J = 7.6 Hz, 1H), 4.00 (s, 2H), 3.98-3.89 (m, 4H), 3.11-2.96 (m, 4H), 2.41 (s, 2H), 2.28 (s, 2H), 1.95-1.83 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.96, 13.96), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.82, 8.82), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.65, 8.65), ('d', ['7.6Hz'], '1H', 7.98, 7.98), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.47, 7.47), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('s', [], '2H', 4.0, 4.0), ('m', [], '4H', 3.98, 3.89), ('m', [], '4H', 3.11, ... | 22 | 12 | 22 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1ccc(N2CCOCC2)c2cccnc12 | 6 | 6 | [0.15133554 0.61406253 0.27892136 0.76093754] | [0.14581235 0.77890631 0.84836274 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 198.4, 174.3, 147.8, 147.3, 145.8, 134.3, 134.2, 132.2, 124.5, 120.0, 116.4, 114.9, 67.2, 53.6, 36.8, 29.9, 25.0, 20.7 | null | [(198.4, None, None), (174.3, None, None), (147.8, None, None), (147.3, None, None), (145.8, None, None), (134.3, None, None), (134.2, None, None), (132.2, None, None), (124.5, None, None), (120.0, None, None), (116.4, None, None), (114.9, None, None), (67.2, None, None), (53.6, None, None), (36.8, None, None), (29.9, ... | 20 | 18 | 18 |
10.1039_c6cc03846h | Cc1ccc(-c2ccc(CC3=C(O)CCCC3=O)c3ncccc23)cc1 | 7 | 7 | [0.15133554 0.17226564 0.27947368 0.33164065] | [0.14636467 0.34375004 0.84781045 0.52500002] | 1H NMR | 400 MHz | CDCl3 | 14.06 (s, 1H), 8.84 (dd, J = 4.4, 1.6 Hz, 1H), 8.38 (dd, J = 8.4, 1.6 Hz, 1H), 8.11 (d, J = 7.2 Hz, 1H), 7.48 (d, J = 7.2 Hz, 1H), 7.43 (dd, J = 8.4, 4.4 Hz, 1H), 7.30 (s, 4H), 4.12 (s, 2H), 2.45 (s, 5H), 2.32 (s, 2H), 1.93 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 14.06, 14.06), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.84, 8.84), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.38, 8.38), ('d', ['7.2Hz'], '1H', 8.11, 8.11), ('d', ['7.2Hz'], '1H', 7.48, 7.48), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.43, 7.43), ('s', [], '4H', 7.3, 7.3), ('s', [], '2H', 4.12, 4.12), ('s', [], '5H', 2.45, ... | 21 | 13 | 21 |
10.1039_c6cc03846h | Cc1ccc(-c2ccc(CC3=C(O)CCCC3=O)c3ncccc23)cc1 | 7 | 7 | [0.15133554 0.17226564 0.27947368 0.33164065] | [0.14636467 0.34375004 0.84781045 0.52500002] | 13C NMR | 125 MHz | CDCl3 | 198.3, 174.4, 147.2, 145.1, 138.7, 138.0, 137.5, 136.9, 136.0, 131.9, 129.9, 129.2, 128.2, 127.2, 120.6, 114.8, 36.9, 29.9, 25.4, 21.2, 20.7 | null | [(198.3, None, None), (174.4, None, None), (147.2, None, None), (145.1, None, None), (138.7, None, None), (138.0, None, None), (137.5, None, None), (136.9, None, None), (136.0, None, None), (131.9, None, None), (129.9, None, None), (129.2, None, None), (128.2, None, None), (127.2, None, None), (120.6, None, None), (114... | 23 | 21 | 21 |
10.1039_c6cc03846h | Cc1cc(CC2=C(O)CCCC2=O)c2ncccc2c1 | 7 | 7 | [0.1516117 0.53984378 0.27919751 0.63046881] | [0.14691699 0.64921878 0.84836274 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 14.15 (s, 1H), 8.75 (dd, J = 4.4, 1.6 Hz, 1H), 8.15 (dd, J = 8.4, 1.6 Hz, 1H), 7.90 (d, J = 2.0 Hz, 1H), 7.44-7.41 (m, 2H), 4.03 (s, 2H), 2.50 (s, 3H), 2.42 (s, 2H), 2.29 (s, 2H), 1.90 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 14.15, 14.15), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.75, 8.75), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.15, 8.15), ('d', ['2.0Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.44, 7.41), ('s', [], '2H', 4.03, 4.03), ('s', [], '3H', 2.5, 2.5), ('s', [], '2H', 2.42, 2.42), ('s', [], '2H', 2.29, 2.29), ('p', ['6.4Hz'], '2... | 17 | 11 | 17 |
10.1039_c6cc03846h | Cc1cc(CC2=C(O)CCCC2=O)c2ncccc2c1 | 7 | 7 | [0.1516117 0.53984378 0.27919751 0.63046881] | [0.14691699 0.64921878 0.84836274 0.82968756] | 13C NMR | 125 MHz | CDCl3 | 198.3, 174.5, 146.5, 143.6, 138.5, 137.8, 137.6, 134.6, 128.8, 124.7, 120.8, 114.7, 36.9, 30.0, 25.2, 21.6, 20.7 | null | [(198.3, None, None), (174.5, None, None), (146.5, None, None), (143.6, None, None), (138.5, None, None), (137.8, None, None), (137.6, None, None), (134.6, None, None), (128.8, None, None), (124.7, None, None), (120.8, None, None), (114.7, None, None), (36.9, None, None), (30.0, None, None), (25.2, None, None), (21.6, ... | 17 | 17 | 17 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1cc(F)cc2cccnc12 | 8 | 8 | [0.1516117 0.09453125 0.27919751 0.18789064] | [0.14691699 0.20507814 0.84836274 0.43867188] | 1H NMR | 400 MHz | CDCl3 | 13.57 (s, 1H), 8.80 (dd, J = 4.4, 1.6 Hz, 1H), 8.20 (dd, J = 8.4, 1.6 Hz, 1H), 7.87 (dd, J = 9.2, 2.8 Hz, 1H), 7.50 (dd, J = 8.4, 4.4 Hz, 1H), 7.30 (dd, J = 8.4, 2.8 Hz, 1H), 4.06 (s, 2H), 2.42 (t, J = 6.4 Hz, 2H), 2.30 (t, J = 6.4 Hz, 2H), 2.00-1.82 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.57, 13.57), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.8, 8.8), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.2, 8.2), ('dd', ['9.2Hz', '2.8Hz'], '1H', 7.87, 7.87), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.5, 7.5), ('dd', ['8.4Hz', '2.8Hz'], '1H', 7.3, 7.3), ('s', [], '2H', 4.06, 4.06), ('t', ['6.4Hz'], '2H', 2.42, 2.42), (... | 14 | 10 | 14 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1cc(F)cc2cccnc12 | 8 | 8 | [0.1516117 0.09453125 0.27919751 0.18789064] | [0.14691699 0.20507814 0.84836274 0.43867188] | 13C NMR | 125 MHz | CDCl3 | 198.1, 174.3, 160.7 (d, J = 250.5 Hz), 146.8, 142.3 (d, J = 8.5 Hz), 137.7 (d, J = 5.2 Hz), 129.5 (d, J = 10.1 Hz), 122.5 (d, J = 25.9 Hz), 121.6, 114.0, 108.8 (d, J = 21.9 Hz), 36.79, 29.84, 25.30, 20.63 | null | [(198.1, None, None), (174.3, None, None), (160.7, 'd', 250.5), (146.8, None, None), (142.3, 'd', 8.5), (137.7, 'd', 5.2), (129.5, 'd', 10.1), (122.5, 'd', 25.9), (121.6, None, None), (114.0, None, None), (108.8, 'd', 21.9), (36.79, None, None), (29.84, None, None), (25.3, None, None), (20.63, None, None)] | 16 | 16 | 15 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1cc(Cl)cc2cccnc12 | 8 | 8 | [0.1516117 0.45546876 0.27892136 0.54921876] | [0.14691699 0.56601565 0.84836274 0.74648439] | 1H NMR | 400 MHz | CDCl3 | 13.47 (s, 1H), 8.82 (dd, J = 4.4, 1.6 Hz, 1H), 8.16 (dd, J = 8.4, 1.2 Hz, 1H), 8.03 (d, J = 2.4 Hz, 1H), 7.67 (d, J = 2.0 Hz, 1H), 7.51 (dd, J = 8.4, 4.4 Hz, 1H), 4.03 (s, 2H), 2.42 (t, J = 6.4 Hz, 2H), 2.30 (t, J = 6.4 Hz, 2H), 2.10-1.80 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.47, 13.47), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.82, 8.82), ('dd', ['8.4Hz', '1.2Hz'], '1H', 8.16, 8.16), ('d', ['2.4Hz'], '1H', 8.03, 8.03), ('d', ['2.0Hz'], '1H', 7.67, 7.67), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.51, 7.51), ('s', [], '2H', 4.03, 4.03), ('t', ['6.4Hz'], '2H', 2.42, 2.42), ('t', ['6.4Hz... | 14 | 10 | 14 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1cc(Cl)cc2cccnc12 | 8 | 8 | [0.1516117 0.45546876 0.27892136 0.54921876] | [0.14691699 0.56601565 0.84836274 0.74648439] | 13C NMR | 125 MHz | CDCl3 | 198.1, 174.2, 147.7, 143.6, 141.0, 137.4, 133.4, 133.0, 129.2, 124.5, 121.7, 114.0, 36.8, 29.8, 25.1, 20.6 | null | [(198.1, None, None), (174.2, None, None), (147.7, None, None), (143.6, None, None), (141.0, None, None), (137.4, None, None), (133.4, None, None), (133.0, None, None), (129.2, None, None), (124.5, None, None), (121.7, None, None), (114.0, None, None), (36.8, None, None), (29.8, None, None), (25.1, None, None), (20.6, ... | 16 | 16 | 16 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1cc(Br)cc2cccnc12 | 8 | 8 | [0.15133554 0.76093754 0.27947368 0.85468754] | [0.14802163 0.87187503 0.84946742 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 13.46 (s, 1H), 8.84 (dd, J = 4.4, 1.6 Hz, 1H), 8.41-8.06 (m, 2H), 7.85 (d, J = 2.0 Hz, 1H), 7.50 (dd, J = 8.4, 4.4 Hz, 1H), 4.02 (s, 2H), 2.42 (t, J = 6.4 Hz, 2H), 2.30 (t, J = 6.4 Hz, 2H), 1.99-1.84 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 13.46, 13.46), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.84, 8.84), ('m', [], '2H', 8.41, 8.06), ('d', ['2.0Hz'], '1H', 7.85, 7.85), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.5, 7.5), ('s', [], '2H', 4.02, 4.02), ('t', ['6.4Hz'], '2H', 2.42, 2.42), ('t', ['6.4Hz'], '2H', 2.3, 2.3), ('p', ['6.4Hz'], '2H', 1.99, 1.84)... | 14 | 10 | 14 |
10.1039_c6cc03846h | O=C1CCCC(O)=C1Cc1cc(Br)cc2cccnc12 | 8 | 8 | [0.15133554 0.76093754 0.27947368 0.85468754] | [0.14802163 0.87187503 0.84946742 0.91250001] | 13C NMR | 125 MHz | CDCl3 | 198.0, 174.2, 147.9, 143.8, 141.0, 137.3, 135.4, 129.7, 127.9, 121.7, 114.0, 36.8, 29.8, 25.0, 20.6 | null | [(198.0, None, None), (174.2, None, None), (147.9, None, None), (143.8, None, None), (141.0, None, None), (137.3, None, None), (135.4, None, None), (129.7, None, None), (127.9, None, None), (121.7, None, None), (114.0, None, None), (36.8, None, None), (29.8, None, None), (25.0, None, None), (20.6, None, None)] | 16 | 16 | 15 |
10.1039_c6cc03846h | [N+](c1cc(CC2=C(O)CCCC2=O)c2ncccc2c1)(=O)[O-] | 9 | 9 | [0.15133554 0.23320314 0.28168296 0.32695315] | [0.14691699 0.34394532 0.84836274 0.52500002] | 1H NMR | 400 MHz | CDCl3 | 12.83 (s, 1H), 9.04 (dd, J = 4.4, 1.6 Hz, 1H), 8.84 (d, J = 2.4 Hz, 1H), 8.66 (d, J = 2.4 Hz, 1H), 8.47 (dd, J = 8.4, 1.6 Hz, 1H), 7.68 (dd, J = 8.4, 4.4 Hz, 1H), 4.16 (s, 2H), 2.43 (t, J = 6.4 Hz, 2H), 2.30 (t, J = 6.4 Hz, 2H), 1.92 (p, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 12.83, 12.83), ('dd', ['4.4Hz', '1.6Hz'], '1H', 9.04, 9.04), ('d', ['2.4Hz'], '1H', 8.84, 8.84), ('d', ['2.4Hz'], '1H', 8.66, 8.66), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.47, 8.47), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.68, 7.68), ('s', [], '2H', 4.16, 4.16), ('t', ['6.4Hz'], '2H', 2.43, 2.43), ('t', ['6.4Hz... | 14 | 10 | 14 |
10.1039_c6cc03846h | [N+](c1cc(CC2=C(O)CCCC2=O)c2ncccc2c1)(=O)[O-] | 9 | 9 | [0.15133554 0.23320314 0.28168296 0.32695315] | [0.14691699 0.34394532 0.84836274 0.52500002] | 13C NMR | 125 MHz | CDCl3 | 198.1, 174.0, 151.1, 147.1, 146.0, 141.8, 140.3, 127.6, 125.4, 122.7, 122.3, 113.7, 36.7, 29.7, 25.5, 20.5 | null | [(198.1, None, None), (174.0, None, None), (151.1, None, None), (147.1, None, None), (146.0, None, None), (141.8, None, None), (140.3, None, None), (127.6, None, None), (125.4, None, None), (122.7, None, None), (122.3, None, None), (113.7, None, None), (36.7, None, None), (29.7, None, None), (25.5, None, None), (20.5, ... | 16 | 16 | 16 |
10.1039_c6cc03846h | O=C1CCC(O)=C1Cc1cccc2cccnc12 | 9 | 9 | [0.1516117 0.5386719 0.28113062 0.63164065] | [0.14636467 0.6484375 0.85222902 0.80312501] | 1H NMR | 400 MHz | CDCl3 | 8.89 (dd, J = 4.4, 1.6 Hz, 1H), 8.29 (dd, J = 8.4, 1.6 Hz, 1H), 7.88 (dd, J = 7.2, 1.2 Hz, 1H), 7.73 (dd, J = 8.4, 1.2 Hz, 1H), 7.59-7.47 (m, 2H), 3.93 (s, 2H), 2.46 (s, 2H), 2.41 (s, 2H) | null | [('dd', ['4.4Hz', '1.6Hz'], '1H', 8.89, 8.89), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.29, 8.29), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.88, 7.88), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.73, 7.73), ('m', [], '2H', 7.59, 7.47), ('s', [], '2H', 3.93, 3.93), ('s', [], '2H', 2.46, 2.46), ('s', [], '2H', 2.41, 2.41)] | 13 | 10 | 12 |
10.1039_c6cc03846h | O=C1CCC(O)=C1Cc1cccc2cccnc12 | 9 | 9 | [0.1516117 0.5386719 0.28113062 0.63164065] | [0.14636467 0.6484375 0.85222902 0.80312501] | 13C NMR | 100 MHz | CDCl3 | 204.8, 186.9, 148.1, 145.1, 138.7, 138.0, 131.7, 129.0, 127.7, 126.5, 121.0, 116.8, 33.7, 27.1, 24.5 | null | [(204.8, None, None), (186.9, None, None), (148.1, None, None), (145.1, None, None), (138.7, None, None), (138.0, None, None), (131.7, None, None), (129.0, None, None), (127.7, None, None), (126.5, None, None), (121.0, None, None), (116.8, None, None), (33.7, None, None), (27.1, None, None), (24.5, None, None)] | 15 | 15 | 15 |
10.1039_c6cc03846h | CC(=O)C(Cc1cccc2cccnc12)C(=O)c1ccccc1 | 10 | 10 | [0.15133554 0.31601565 0.30156646 0.42890626] | [0.14802163 0.44609378 0.85057205 0.65312503] | 1H NMR | 400 MHz | CDCl3 | 8.96 (dd, J = 4.0, 1.6 Hz, 1H), 8.13 (dd, J = 8.4, 1.6 Hz, 1H), 8.04 (dd, J = 5.2, 3.2 Hz, 2H), 7.66 (dd, J = 8.0, 1.2 Hz, 1H), 7.61 (d, J = 6.4 Hz, 1H), 7.52 (t, J = 7.2 Hz, 1H), 7.45-7.35 (m, 4H), 5.42 (t, J = 7.2 Hz, 1H), 3.88 (qd, J = 13.2, 7.2 Hz, 2H), 2.16 (s, 3H) | null | [('dd', ['4.0Hz', '1.6Hz'], '1H', 8.96, 8.96), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.13, 8.13), ('dd', ['5.2Hz', '3.2Hz'], '2H', 8.04, 8.04), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.66, 7.66), ('d', ['6.4Hz'], '1H', 7.61, 7.61), ('t', ['7.2Hz'], '1H', 7.52, 7.52), ('m', [], '4H', 7.45, 7.35), ('t', ['7.2Hz'], '1H', 5.42, 5.42)... | 17 | 12 | 17 |
10.1039_c6cc03846h | CC(=O)C(Cc1cccc2cccnc12)C(=O)c1ccccc1 | 10 | 10 | [0.15133554 0.31601565 0.30156646 0.42890626] | [0.14802163 0.44609378 0.85057205 0.65312503] | 13C NMR | 125 MHz | CDCl3 | 204.0, 197.0, 149.3, 146.8, 136.9, 136.6, 136.4, 133.4, 130.9, 128.9, 128.6, 128.4, 127.0, 126.3, 121.0, 62.8, 31.9, 29.2 | null | [(204.0, None, None), (197.0, None, None), (149.3, None, None), (146.8, None, None), (136.9, None, None), (136.6, None, None), (136.4, None, None), (133.4, None, None), (130.9, None, None), (128.9, None, None), (128.6, None, None), (128.4, None, None), (127.0, None, None), (126.3, None, None), (121.0, None, None), (62.... | 20 | 18 | 18 |
10.1039_c6cc03846h | CCOC(=O)C(Cc1cccc2cccnc12)C(=O)c1ccccc1 | 10 | 10 | [0.1516117 0.66796882 0.30543268 0.78125007] | [0.14636467 0.79804692 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 8.97 (dd, J = 4.0, 1.6 Hz, 1H), 8.19-8.16 (m, 2H), 8.14 (dd, J = 8.4, 1.6 Hz, 1H), 7.69-7.65 (m, 2H), 7.54 (t, J = 7.2 Hz, 1H), 7.45-7.39 (m, 4H), 5.30 (dd, J = 9.2, 5.6 Hz, 1H), 4.17-3.92 (m, 3H), 3.76 (dd, J = 13.2, 9.2 Hz, 1H), 1.07 (t, J = 7.2 Hz, 3H) | null | [('dd', ['4.0Hz', '1.6Hz'], '1H', 8.97, 8.97), ('m', [], '2H', 8.19, 8.16), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.14, 8.14), ('m', [], '2H', 7.69, 7.65), ('t', ['7.2Hz'], '1H', 7.54, 7.54), ('m', [], '4H', 7.45, 7.39), ('dd', ['9.2Hz', '5.6Hz'], '1H', 5.3, 5.3), ('m', [], '3H', 4.17, 3.92), ('dd', ['13.2Hz', '9.2Hz'], '1H... | 19 | 13 | 19 |
10.1039_c6cc03846h | CCOC(=O)C(Cc1cccc2cccnc12)C(=O)c1ccccc1 | 10 | 10 | [0.1516117 0.66796882 0.30543268 0.78125007] | [0.14636467 0.79804692 0.84836274 0.89531253] | 13C NMR | 125 MHz | CDCl3 | 196.0, 169.8, 149.3, 146.9, 136.7, 136.4, 136.2, 133.3, 131.0, 129.0, 128.5, 128.3, 127.0, 126.3, 121.0, 61.1, 54.9, 32.3, 13.9 | null | [(196.0, None, None), (169.8, None, None), (149.3, None, None), (146.9, None, None), (136.7, None, None), (136.4, None, None), (136.2, None, None), (133.3, None, None), (131.0, None, None), (129.0, None, None), (128.5, None, None), (128.3, None, None), (127.0, None, None), (126.3, None, None), (121.0, None, None), (61.... | 21 | 19 | 19 |
10.1039_c6cc03846h | COC(=O)C(Cc1cccc2cccnc12)C(C)=O | 11 | 11 | [0.15078323 0.20683595 0.31233668 0.29785158] | [0.14691699 0.31582033 0.84946742 0.49687503] | 1H NMR | 400 MHz | CDCl3 | 8.91 (dd, J = 4.0, 1.6 Hz, 1H), 8.13 (dd, J = 8.4, 1.6 Hz, 1H), 7.70 (dd, J = 8.4, 1.6 Hz, 1H), 7.64-7.53 (m, 1H), 7.41 (ddd, J = 8.4, 7.6, 5.6 Hz, 2H), 4.38 (dd, J = 8.4, 6.6 Hz, 1H), 3.87 (dd, J = 13.6, 6.6 Hz, 1H), 3.70-3.58 (m, 4H), 2.22 (s, 3H) | null | [('dd', ['4.0Hz', '1.6Hz'], '1H', 8.91, 8.91), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.13, 8.13), ('dd', ['8.4Hz', '1.6Hz'], '1H', 7.7, 7.7), ('m', [], '1H', 7.64, 7.53), ('ddd', ['8.4Hz', '7.6Hz', '5.6Hz'], '2H', 7.41, 7.41), ('dd', ['8.4Hz', '6.6Hz'], '1H', 4.38, 4.38), ('dd', ['13.6Hz', '6.6Hz'], '1H', 3.87, 3.87), ('m',... | 15 | 10 | 15 |
10.1039_c6cc03846h | COC(=O)C(Cc1cccc2cccnc12)C(C)=O | 11 | 11 | [0.15078323 0.20683595 0.31233668 0.29785158] | [0.14691699 0.31582033 0.84946742 0.49687503] | 13C NMR | 125 MHz | CDCl3 | 203.3, 170.0, 149.5, 146.7, 136.6, 136.3, 130.4, 128.4, 127.1, 126.2, 121.0, 59.9, 52.2, 30.9, 29.5 | null | [(203.3, None, None), (170.0, None, None), (149.5, None, None), (146.7, None, None), (136.6, None, None), (136.3, None, None), (130.4, None, None), (128.4, None, None), (127.1, None, None), (126.2, None, None), (121.0, None, None), (59.9, None, None), (52.2, None, None), (30.9, None, None), (29.5, None, None)] | 15 | 15 | 15 |
10.1039_c6cc03846h | CCC(=O)C(Cc1cccc2cccnc12)C(=O)OC | 11 | 11 | [0.15133554 0.51171879 0.31206053 0.6039063 ] | [0.1474693 0.62187503 0.85167668 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 8.91 (dd, J = 4.0, 1.6 Hz, 1H), 8.13 (dd, J = 8.4, 1.6 Hz, 1H), 7.69 (dd, J = 8.0, 1.2 Hz, 1H), 7.56 (dd, J = 7.2, 1.2 Hz, 1H), 7.47-7.35 (m, 2H), 4.40 (dd, J = 8.0, 6.8 Hz, 1H), 3.85-3.77 (m, 1H), 3.68 (dd, J = 13.2, 8.0 Hz, 1H), 3.64 (s, 3H), 2.58 (dq, J = 18.4, 7.2 Hz, 1H), 2.38 (dq, J = 18.4, 7.2 Hz, 1H), 0.97 (t, ... | null | [('dd', ['4.0Hz', '1.6Hz'], '1H', 8.91, 8.91), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.13, 8.13), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.69, 7.69), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.47, 7.35), ('dd', ['8.0Hz', '6.8Hz'], '1H', 4.4, 4.4), ('m', [], '1H', 3.85, 3.77), ('dd', ['13.2Hz', '8.0Hz'], '1H',... | 17 | 11 | 17 |
10.1039_c6cc03846h | CCC(=O)C(Cc1cccc2cccnc12)C(=O)OC | 11 | 11 | [0.15133554 0.51171879 0.31206053 0.6039063 ] | [0.1474693 0.62187503 0.85167668 0.83046876] | 13C NMR | 150 MHz | CDCl3 | 206.2, 170.1, 149.4, 146.7, 136.6, 136.3, 130.5, 128.3, 127.0, 126.2, 121.0, 58.7, 52.2, 36.0, 31.0, 7.4 | null | [(206.2, None, None), (170.1, None, None), (149.4, None, None), (146.7, None, None), (136.6, None, None), (136.3, None, None), (130.5, None, None), (128.3, None, None), (127.0, None, None), (126.2, None, None), (121.0, None, None), (58.7, None, None), (52.2, None, None), (36.0, None, None), (31.0, None, None), (7.4, No... | 16 | 16 | 16 |
10.1039_c6cc03846h | COC(=O)C(Cc1cccc2cccnc12)C(=O)C(C)C | 12 | 12 | [0.1516117 0.08842774 0.31233668 0.19433596] | [0.1474693 0.2046875 0.85057205 0.41171877] | 1H NMR | 400 MHz | CDCl3 | 8.92 (dd, J = 4.0, 1.6 Hz, 1H), 8.13 (dd, J = 8.4, 1.6 Hz, 1H), 7.69 (dd, J = 8.0, 1.2 Hz, 1H), 7.56 (d, J = 6.0 Hz, 1H), 7.48-7.35 (m, 2H), 4.59 (t, J = 7.2 Hz, 1H), 3.73 (d, J = 7.2 Hz, 2H), 3.64 (s, 3H), 2.65 (hept, J = 6.8 Hz, 1H), 1.03 (d, J = 6.8 Hz, 3H), 0.79 (d, J = 6.8 Hz, 3H) | null | [('dd', ['4.0Hz', '1.6Hz'], '1H', 8.92, 8.92), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.13, 8.13), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.69, 7.69), ('d', ['6.0Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.48, 7.35), ('t', ['7.2Hz'], '1H', 4.59, 4.59), ('d', ['7.2Hz'], '2H', 3.73, 3.73), ('s', [], '3H', 3.64, 3.64), ('hept', ['6.8H... | 19 | 11 | 19 |
10.1039_c6cc03846h | COC(=O)C(Cc1cccc2cccnc12)C(=O)C(C)C | 12 | 12 | [0.1516117 0.08842774 0.31233668 0.19433596] | [0.1474693 0.2046875 0.85057205 0.41171877] | 13C NMR | 150 MHz | CDCl3 | 209.5, 170.0, 149.4, 146.7, 136.7, 136.4, 130.8, 128.3, 127.0, 126.2, 121.0, 56.8, 52.1, 41.2, 31.4, 17.8, 17.4 | null | [(209.5, None, None), (170.0, None, None), (149.4, None, None), (146.7, None, None), (136.7, None, None), (136.4, None, None), (130.8, None, None), (128.3, None, None), (127.0, None, None), (126.2, None, None), (121.0, None, None), (56.8, None, None), (52.1, None, None), (41.2, None, None), (31.4, None, None), (17.8, N... | 17 | 16 | 17 |
10.1039_c6cc03846h | COC(=O)C(Cc1cccc2cccnc12)C(=O)C1CC1 | 12 | 12 | [0.15133554 0.42382816 0.31206053 0.52539066] | [0.14802163 0.53828129 0.85001971 0.74687503] | 1H NMR | 400 MHz | CDCl3 | 8.92 (dd, J = 4.0, 1.6 Hz, 1H), 8.14 (dd, J = 8.4, 1.6 Hz, 1H), 7.70 (dd, J = 8.0, 1.2 Hz, 1H), 7.59 (d, J = 7.2 Hz, 1H), 7.48-7.37 (m, 2H), 4.52 (dd, J = 8.4, 6.4 Hz, 1H), 3.91 (dd, J = 13.2, 6.4 Hz, 1H), 3.69 (dd, J = 13.2, 8.4 Hz, 1H), 3.65 (s, 3H), 2.15-2.09 (m, 1H), 1.11-1.05 (m, 1H), 1.03-0.97 (m, 1H), 0.92-0.79 ... | null | [('dd', ['4.0Hz', '1.6Hz'], '1H', 8.92, 8.92), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.14, 8.14), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.7, 7.7), ('d', ['7.2Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.48, 7.37), ('dd', ['8.4Hz', '6.4Hz'], '1H', 4.52, 4.52), ('dd', ['13.2Hz', '6.4Hz'], '1H', 3.91, 3.91), ('dd', ['13.2Hz', '8.4Hz'... | 17 | 11 | 17 |
10.1039_c6cc03846h | COC(=O)C(Cc1cccc2cccnc12)C(=O)C1CC1 | 12 | 12 | [0.15133554 0.42382816 0.31206053 0.52539066] | [0.14802163 0.53828129 0.85001971 0.74687503] | 13C NMR | 125 MHz | CDCl3 | 205.6, 170.2, 149.4, 146.8, 136.7, 136.3, 130.5, 128.4, 127.0, 126.2, 121.0, 59.8, 52.2, 31.1, 20.3, 11.6, 11.5 | null | [(205.6, None, None), (170.2, None, None), (149.4, None, None), (146.8, None, None), (136.7, None, None), (136.3, None, None), (130.5, None, None), (128.4, None, None), (127.0, None, None), (126.2, None, None), (121.0, None, None), (59.8, None, None), (52.2, None, None), (31.1, None, None), (20.3, None, None), (11.6, N... | 17 | 16 | 17 |
10.1039_c6cc03846h | O=C1CCCC2=C1Cc1cccc3c1N2CCC3 | 13 | 13 | [0.45566357 0.0953125 0.54016846 0.18632814] | [0.14802163 0.20273438 0.84946742 0.35585939] | 1H NMR | 400 MHz | CDCl3 | 6.96-6.93 (m, 1H), 6.90-6.84 (m, 2H), 3.72-3.69 (m, 2H), 3.64 (s, 2H), 2.82-2.71 (m, 2H), 2.60 (t, J = 6.4 Hz, 2H), 2.42-2.31 (m, 2H), 2.09-1.96 (m, 4H) | null | [('m', [], '1H', 6.96, 6.93), ('m', [], '2H', 6.9, 6.84), ('m', [], '2H', 3.72, 3.69), ('s', [], '2H', 3.64, 3.64), ('m', [], '2H', 2.82, 2.71), ('t', ['6.4Hz'], '2H', 2.6, 2.6), ('m', [], '2H', 2.42, 2.31), ('m', [], '4H', 2.09, 1.96)] | 17 | 10 | 17 |
10.1039_c6cc03846h | O=C1CCCC2=C1Cc1cccc3c1N2CCC3 | 13 | 13 | [0.45566357 0.0953125 0.54016846 0.18632814] | [0.14802163 0.20273438 0.84946742 0.35585939] | 13C NMR | 125 MHz | CDCl3 | 195.1, 155.7, 135.9, 127.3, 127.0, 124.7, 123.8, 122.7, 106.5, 45.7, 35.8, 27.6, 26.3, 24.4, 22.2, 21.6 | null | [(195.1, None, None), (155.7, None, None), (135.9, None, None), (127.3, None, None), (127.0, None, None), (124.7, None, None), (123.8, None, None), (122.7, None, None), (106.5, None, None), (45.7, None, None), (35.8, None, None), (27.6, None, None), (26.3, None, None), (24.4, None, None), (22.2, None, None), (21.6, Non... | 16 | 16 | 16 |
10.1039_c6cc04508a | COC(=O)[C@H](CSCCCc1ccccc1)NC(C)=O | 2 | 2 | [0.52625004 0.39218752 0.73630781 0.42421876] | [0.31895616 0.46015626 0.6799239 0.47421877] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.27 (m, 2H), 7.24-7.14 (m, 3H), 6.27 (d, J = 7.1 Hz, 1H), 4.82 (dt, J = 7.6, 4.9 Hz, 1H), 3.74 (s, 3H), 3.05-2.94 (m, 2H), 2.70 (t, J = 7.5 Hz, 2H), 2.52 (dd, J = 15.2, 8.0 Hz, 2H), 2.02 (s, 3H), 1.95-1.83 (m, 2H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '3H', 7.24, 7.14), ('d', ['7.1Hz'], '1H', 6.27, 6.27), ('dt', ['7.6Hz', '4.9Hz'], '1H', 4.82, 4.82), ('s', [], '3H', 3.74, 3.74), ('m', [], '2H', 3.05, 2.94), ('t', ['7.5Hz'], '2H', 2.7, 2.7), ('dd', ['15.2Hz', '8.0Hz'], '2H', 2.52, 2.52), ('s', [], '3H', 2.02, 2.02), ('m', [], '... | 21 | 11 | 21 |
10.1002_chem.202200768 | COc1cc(NC)ccc1Br | 3 | 3 | [0.73237565 0.69218753 0.8583045 0.74609382] | [0.11764406 0.43203126 0.87708339 0.44765626] | 1H NMR | 300 MHz | DMSO-d6 | 7.14 (d, J = 8.6 Hz, 1H), 6.22 (d, J = 2.5 Hz, 1H), 6.44 (d, J = 8.6 Hz, 1H), 5.84 (q, J = 4.9 Hz, 1H, NH), 3.74 (s, 3H, OCH3), 2.65 (d, J = 5.0 Hz, 3H, CH3) | null | [('d', ['8.6Hz'], '1H', 7.14, 7.14), ('d', ['2.5Hz'], '1H', 6.22, 6.22), ('d', ['8.6Hz'], '1H', 6.44, 6.44), ('q', ['4.9Hz'], '1H', 5.84, 5.84), ('s', [], '3H', 3.74, 3.74), ('d', ['5.0Hz'], '3H', 2.65, 2.65)] | 10 | 6 | 10 |
10.1002_chem.202200768 | CN1C(=O)CC(=O)NC1=O | 4 | 3 | [0.76993339 0.12871095 0.86051381 0.18613282] | [0.11598709 0.78046879 0.77656121 0.79609379] | 1H NMR | 300 MHz | DMSO-d6 | 11.33 (s, 1H), 3.58 (s, 2H), 3.05 (s, 3H) | null | [('s', [], '1H', 11.33, 11.33), ('s', [], '2H', 3.58, 3.58), ('s', [], '3H', 3.05, 3.05)] | 6 | 3 | 6 |
10.1039_c6ob00846a | O(C)CCC/N=C/c1ccc(OC)cc1 | 2 | 2 | [0.11819637 0.52421878 0.29383398 0.55468754] | [0.11598709 0.58359377 0.87929265 0.64453125] | 13C NMR | 100 MHz | DMSO-d6 | 161.1, 160.0, 131.7, 129.3, 113.9, 69.7, 57.8, 57.1, 55.2, 30.6 | null | [(161.1, None, None), (160.0, None, None), (131.7, None, None), (129.3, None, None), (113.9, None, None), (69.7, None, None), (57.8, None, None), (57.1, None, None), (55.2, None, None), (30.6, None, None)] | 12 | 10 | 10 |
10.1039_c6ob00846a | CCOC(=O)N/N=C/c1ccc(OC)cc1 | 3 | 3 | [0.14829779 0.11708985 0.31675524 0.1569336 ] | [0.11543478 0.19375001 0.87929265 0.25468751] | 1H NMR | 400 MHz | CDCl3 | 8.19 (brs, 1H), 7.80 (s, 1H), 7.59 (d, J = 8.6 Hz, 2H), 6.86 (d, J = 8.6 Hz, 2H), 4.27 (dt, J = 6.2, 8.0 Hz, 2H), 3.80 (s, 3H), 1.30 (t, J = 6.2 Hz, 3H) | null | [('brs', [], '1H', 8.19, 8.19), ('s', [], '1H', 7.8, 7.8), ('d', ['8.6Hz'], '2H', 7.59, 7.59), ('d', ['8.6Hz'], '2H', 6.86, 6.86), ('dt', ['6.2Hz', '8.0Hz'], '2H', 4.27, 4.27), ('s', [], '3H', 3.8, 3.8), ('t', ['6.2Hz'], '3H', 1.3, 1.3)] | 14 | 7 | 14 |
10.1039_c6ob00846a | CCOC(=O)N/N=C/c1ccc(OC)cc1 | 3 | 3 | [0.14829779 0.11708985 0.31675524 0.1569336 ] | [0.11543478 0.19375001 0.87929265 0.25468751] | 13C NMR | 100 MHz | CDCl3 | 161.4, 144.6, 129.0, 126.6, 114.3, 62.1, 55.5, 14.8 | null | [(161.4, None, None), (144.6, None, None), (129.0, None, None), (126.6, None, None), (114.3, None, None), (62.1, None, None), (55.5, None, None), (14.8, None, None)] | 11 | 9 | 8 |
10.1039_c6ob00846a | O(C)c1ccc(/C=N/OCC)cc1 | 3 | 3 | [0.11819637 0.43476563 0.25848553 0.46679691] | [0.11543478 0.58789066 0.87929265 0.64960942] | 1H NMR | 400 MHz | DMSO-d6 | 8.14 (s, 1H), 7.54 (d, J = 8.6 Hz, 2H), 6.96 (d, J = 8.6 Hz, 2H), 4.11 (q, J = 7.1 Hz, 2H), 3.78 (s, 3H), 1.23 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.14, 8.14), ('d', ['8.6Hz'], '2H', 7.54, 7.54), ('d', ['8.6Hz'], '2H', 6.96, 6.96), ('q', ['7.1Hz'], '2H', 4.11, 4.11), ('s', [], '3H', 3.78, 3.78), ('t', ['7.1Hz'], '3H', 1.23, 1.23)] | 13 | 6 | 13 |
10.1039_c6ob00846a | O(C)c1ccc(/C=N/OCC)cc1 | 3 | 3 | [0.11819637 0.43476563 0.25848553 0.46679691] | [0.11543478 0.58789066 0.87929265 0.64960942] | 13C NMR | 100 MHz | DMSO-d6 | 160.5, 147.9, 128.2, 124.6, 114.2, 66.7, 55.1, 14.4 | null | [(160.5, None, None), (147.9, None, None), (128.2, None, None), (124.6, None, None), (114.2, None, None), (66.7, None, None), (55.1, None, None), (14.4, None, None)] | 10 | 8 | 8 |
10.1039_c6ob00846a | CCC/C=N/Nc1ccccn1 | 4 | 4 | [0. 0.44335941 0.10866887 0.48085939] | [0.11598709 0.48085939 0.88039733 0.56367192] | 1H NMR | 400 MHz | CDCl3 | 8.62 (brs, 1H), 8.04 (dd, J = 1.9, 4.9 Hz, 1H), 7.51 (ddd, J = 2.0, 7.2, 8.5 Hz, 1H), 7.17-7.10 (m, 2H), 6.69-6.65 (m, 1H), 2.26 (dt, J = 5.5, 7.4 Hz, 2H), 1.60-1.50 (m, 2H), 0.95 (t, J = 7.4 Hz, 3H) | null | [('brs', [], '1H', 8.62, 8.62), ('dd', ['1.9Hz', '4.9Hz'], '1H', 8.04, 8.04), ('ddd', ['2.0Hz', '7.2Hz', '8.5Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.17, 7.1), ('m', [], '1H', 6.69, 6.65), ('dt', ['5.5Hz', '7.4Hz'], '2H', 2.26, 2.26), ('m', [], '2H', 1.6, 1.5), ('t', ['7.4Hz'], '3H', 0.95, 0.95)] | 13 | 9 | 13 |
10.1039_c6ob00846a | COc1ccc(C2OCCO2)cc1 | 5 | 5 | [0.13338516 0.6511719 0.2444014 0.6894532 ] | [0.11488246 0.65078126 0.88315893 0.76015626] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J = 8.5 Hz, 2H), 6.89 (d, J = 8.5 Hz, 2H), 5.74 (s, 1H), 4.12-4.09 (m, 2H), 4.00-3.97 (m, 2H), 3.79 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.39, 7.39), ('d', ['8.5Hz'], '2H', 6.89, 6.89), ('s', [], '1H', 5.74, 5.74), ('m', [], '2H', 4.12, 4.09), ('m', [], '2H', 4.0, 3.97), ('s', [], '3H', 3.79, 3.79)] | 12 | 5 | 12 |
10.1039_c6ob00846a | COc1ccc(C2N(C)CCN2C)cc1 | 6 | 7 | [0.11792022 0.77343757 0.23086955 0.81250007] | [0.11598709 0.08647461 0.88039733 0.14785157] | 1H NMR | 400 MHz | CDCl3 | 7.33 (d, J = 8.5 Hz, 2H), 6.86 (d, J = 8.5 Hz, 2H), 3.79 (s, 3H), 3.37 (dt, J = 3.5, 4.5 Hz, 2H), 3.19 (s, 1H), 2.52 (dt, J = 3.5, 4.5 Hz, 2H), 2.14 (s, 6H) | null | [('d', ['8.5Hz'], '2H', 7.33, 7.33), ('d', ['8.5Hz'], '2H', 6.86, 6.86), ('s', [], '3H', 3.79, 3.79), ('dt', ['3.5Hz', '4.5Hz'], '2H', 3.37, 3.37), ('s', [], '1H', 3.19, 3.19), ('dt', ['3.5Hz', '4.5Hz'], '2H', 2.52, 2.52), ('s', [], '6H', 2.14, 2.14)] | 18 | 6 | 18 |
10.1039_c6ob00846a | CCSCCC(=O)OCc1ccccc1 | 11 | 11 | [0.13255669 0.10976563 0.28223527 0.15 ] | [0.11598709 0.24101564 0.87929265 0.30273439] | 1H NMR | 400 MHz | CD3CN | 7.46-7.29 (m, 5H), 5.10 (s, 2H), 2.77 (t, J = 7.2 Hz, 2H), 2.63 (t, J = 7.2 Hz, 2H), 2.52 (q, J = 7.4 Hz, 2H), 1.21 (t, J = 7.4 Hz, 3H) | null | [('m', [], '5H', 7.46, 7.29), ('s', [], '2H', 5.1, 5.1), ('t', ['7.2Hz'], '2H', 2.77, 2.77), ('t', ['7.2Hz'], '2H', 2.63, 2.63), ('q', ['7.4Hz'], '2H', 2.52, 2.52), ('t', ['7.4Hz'], '3H', 1.21, 1.21)] | 16 | 8 | 16 |
10.1039_c6ob00846a | CCSCCC(=O)OCc1ccccc1 | 11 | 11 | [0.13255669 0.10976563 0.28223527 0.15 ] | [0.11598709 0.24101564 0.87929265 0.30273439] | 13C NMR | 100 MHz | CD3CN | 172.1, 136.6, 129.0, 128.6, 128.5, 117.4, 66.6, 35.3, 26.8, 26.1, 15.0 | null | [(172.1, None, None), (136.6, None, None), (129.0, None, None), (128.6, None, None), (128.5, None, None), (117.4, None, None), (66.6, None, None), (35.3, None, None), (26.8, None, None), (26.1, None, None), (15.0, None, None)] | 12 | 10 | 11 |
10.1039_c6ob00846a | O(C)C(=O)COCC1CCC=CO1 | 11 | 11 | [0.12261493 0.42578129 0.24081131 0.45234376] | [0.11543478 0.63671875 0.88039733 0.74375006] | 1H NMR | 400 MHz | CDCl3 | 6.34 (td, J = 6.3, 1.6 Hz, 1H), 4.67-4.64 (m, 1H), 4.15 (d, J = 5.5 Hz, 2H), 4.04-3.98 (m, 1H), 3.72 (s, 3H), 3.63 (d, J = 5.05 Hz, 2H), 2.12-2.02 (m, 1H), 1.99-1.91 (m, 1H), 1.85-1.81 (m, 1H), 1.71-1.61 (m, 1H) | null | [('td', ['6.3Hz', '1.6Hz'], '1H', 6.34, 6.34), ('m', [], '1H', 4.67, 4.64), ('d', ['5.5Hz'], '2H', 4.15, 4.15), ('m', [], '1H', 4.04, 3.98), ('s', [], '3H', 3.72, 3.72), ('d', ['5.05Hz'], '2H', 3.63, 3.63), ('m', [], '1H', 2.12, 2.02), ('m', [], '1H', 1.99, 1.91), ('m', [], '1H', 1.85, 1.81), ('m', [], '1H', 1.71, 1.61... | 14 | 8 | 14 |
10.1039_c6ob00846a | O(C)C(=O)COCC1CCC=CO1 | 11 | 11 | [0.12261493 0.42578129 0.24081131 0.45234376] | [0.11543478 0.63671875 0.88039733 0.74375006] | 13C NMR | 101 MHz | CDCl3 | 170.9, 143.5, 100.6, 74.2, 74.1, 68.8, 51.9, 24.4, 19.4 | null | [(170.9, None, None), (143.5, None, None), (100.6, None, None), (74.2, None, None), (74.1, None, None), (68.8, None, None), (51.9, None, None), (24.4, None, None), (19.4, None, None)] | 9 | 9 | 9 |
10.1039_c6ob00846a | O=C(O)COCC1CCC=CO1 | 11 | 12 | [0.12068181 0.80781254 0.23086955 0.83593757] | [0.11543478 0.08671875 0.88094957 0.17148438] | 1H NMR | 400 MHz | CD3OD | 6.35 (td, J = 6.3, 1.6 Hz, 1H), 4.72-4.68 (m, 1H), 4.06-4.00 (m, 1H), 3.92 (s, 2H), 3.63-3.56 (m, 2H), 2.16-2.08 (m, 1H), 2.02-1.94 (m, 1H), 1.92-1.86 (m, 1H), 1.69-1.61 (m, 1H) | null | [('td', ['6.3Hz', '1.6Hz'], '1H', 6.35, 6.35), ('m', [], '1H', 4.72, 4.68), ('m', [], '1H', 4.06, 4.0), ('s', [], '2H', 3.92, 3.92), ('m', [], '2H', 3.63, 3.56), ('m', [], '1H', 2.16, 2.08), ('m', [], '1H', 2.02, 1.94), ('m', [], '1H', 1.92, 1.86), ('m', [], '1H', 1.69, 1.61)] | 12 | 8 | 11 |
10.1039_c6ob00846a | O=C(O)COCC1CCC=CO1 | 11 | 12 | [0.12068181 0.80781254 0.23086955 0.83593757] | [0.11543478 0.08671875 0.88094957 0.17148438] | 13C NMR | 101 MHz | CD3OD | 178.0, 144.4, 102.0, 75.4, 74.3, 72.1, 25.6, 20.4 | null | [(178.0, None, None), (144.4, None, None), (102.0, None, None), (75.4, None, None), (74.3, None, None), (72.1, None, None), (25.6, None, None), (20.4, None, None)] | 8 | 8 | 8 |
10.1039_c6ob00846a | C#CCNC(=O)COCC1CCC=CO1 | 12 | 12 | [0.12261493 0.23808595 0.26290409 0.27050783] | [0.11488246 0.23007813 0.88150191 0.55390629] | 1H NMR | 400 MHz | CDCl3 | 7.12 (brs, 1H), 6.38 (td, J = 1.6, 6.3 Hz, 1H), 4.72-4.68 (m, 1H), 4.05 (dd, J = 2.6, 5.5 Hz, 2H), 4.00 (d, J = 5.0 Hz, 2H), 3.64-3.54 (m, 2H), 2.21 (t, J = 2.6 Hz, 1H), 2.14-2.05 (m, 1H), 2.00-1.93 (m, 1H), 1.80-1.75 (m, 1H), 1.72-1.68 (m, 1H) | null | [('brs', [], '1H', 7.12, 7.12), ('td', ['1.6Hz', '6.3Hz'], '1H', 6.38, 6.38), ('m', [], '1H', 4.72, 4.68), ('dd', ['2.6Hz', '5.5Hz'], '2H', 4.05, 4.05), ('d', ['5.0Hz'], '2H', 4.0, 4.0), ('m', [], '2H', 3.64, 3.54), ('t', ['2.6Hz'], '1H', 2.21, 2.21), ('m', [], '1H', 2.14, 2.05), ('m', [], '1H', 2.0, 1.93), ('m', [], '... | 15 | 10 | 14 |
10.1039_c6ob00846a | C#CCNC(=O)COCC1CCC=CO1 | 12 | 12 | [0.12261493 0.23808595 0.26290409 0.27050783] | [0.11488246 0.23007813 0.88150191 0.55390629] | 13C NMR | 101 MHz | CDCl3 | 169.7, 143.3, 101.0, 79.4, 74.6, 74.0, 71.7, 70.7, 28.8, 24.2, 19.5 | null | [(169.7, None, None), (143.3, None, None), (101.0, None, None), (79.4, None, None), (74.6, None, None), (74.0, None, None), (71.7, None, None), (70.7, None, None), (28.8, None, None), (24.2, None, None), (19.5, None, None)] | 11 | 11 | 11 |
10.1039_c6ob00846a | COc1ccccc1C(OCCN=[N+]=[N-])OCCN=[N+]=[N-] | 15 | 15 | [0.12261493 0.25781252 0.25075305 0.30078127] | [0.2546193 0.25429689 0.87984499 0.31445312] | 1H NMR | 400 MHz | CD3CN | 7.53 (dd, J = 7.7, 1.8 Hz, 1H), 7.35 (dt, J = 7.7, 1.8 Hz, 1H), 7.01-6.96 (m, 2H), 5.87 (s, 1H), 3.83 (s, 3H), 3.78-3.66 (m, 4H), 3.40-3.37 (m, 4H) | null | [('dd', ['7.7Hz', '1.8Hz'], '1H', 7.53, 7.53), ('dt', ['7.7Hz', '1.8Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 7.01, 6.96), ('s', [], '1H', 5.87, 5.87), ('s', [], '3H', 3.83, 3.83), ('m', [], '4H', 3.78, 3.66), ('m', [], '4H', 3.4, 3.37)] | 16 | 8 | 16 |
10.1039_c6ob00846a | COc1ccccc1C(OCCN=[N+]=[N-])OCCN=[N+]=[N-] | 15 | 15 | [0.12261493 0.25781252 0.25075305 0.30078127] | [0.2546193 0.25429689 0.87984499 0.31445312] | 13C NMR | 101 MHz | CD3CN | 131.1, 128.1, 121.1, 118.3, 112.1, 98.7, 66.3, 56.4, 51.8 | null | [(131.1, None, None), (128.1, None, None), (121.1, None, None), (118.3, None, None), (112.1, None, None), (98.7, None, None), (66.3, None, None), (56.4, None, None), (51.8, None, None)] | 12 | 10 | 9 |
10.1039_c6ob00846a | [N+](=O)([O-])c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc(N(C)CCCC(=O)NCc4cn(CCOC(OCCn5cc(CNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)[O-])c6)nn5)c5ccccc5OC)nn4)cc3)cc2OC)cc1 | 16 | 16 | [0.1187487 0.44882815 0.63848134 0.60976564] | [0.11543478 0.61250004 0.88205425 0.86484381] | 1H NMR | 400 MHz | DMSO-d6 | 9.40 (t, J = 5.6 Hz, 1H), 8.48 (s, 1H), 8.44 (d, J = 9.0 Hz, 1H), 8.36 (t, J = 5.6 Hz, 1H), 8.24 (dd, J = 8.0, 1.8 Hz, 1H), 8.06 (d, J = 9.0 Hz, 2H), 7.95 (s, 1H), 7.83 (s, 1H), 7.79 (d, J = 9.0 Hz, 2H), 7.44 (s, 1H), 7.37 (s, 1H), 7.31 (d, J = 8.0 Hz, 1H), 7.23 (d, J = 8.0 Hz, 2H), 6.94 (d, J = 8.6 Hz, 1H), 6.86-6.82 ... | null | [('t', ['5.6Hz'], '1H', 9.4, 9.4), ('s', [], '1H', 8.48, 8.48), ('d', ['9.0Hz'], '1H', 8.44, 8.44), ('t', ['5.6Hz'], '1H', 8.36, 8.36), ('dd', ['8.0Hz', '1.8Hz'], '1H', 8.24, 8.24), ('d', ['9.0Hz'], '2H', 8.06, 8.06), ('s', [], '1H', 7.95, 7.95), ('s', [], '1H', 7.83, 7.83), ('d', ['9.0Hz'], '2H', 7.79, 7.79), ('s', []... | 70 | 39 | 70 |
10.1002_anie.201004963 | CC(C)(C)OC(=O)N1[C@@H](C#Cc2c(NC=O)cccc2)COC1(C)C | 4 | 4 | [0.5737894 0.14667969 0.70203524 0.23691408] | [0.08899817 0.27812501 0.90822354 0.45859377] | 1H NMR | 400 MHz | CDCl3 | 9.15 (brs, 1H), 8.57 (s, 1H), 8.51 (d, J = 8.7 Hz, 1H), 7.36-7.32 (m, 2H), 7.03 (dd, J = 7.8, 7.3 Hz, 1H), 4.83 (dd, J = 6.4, 5.5 Hz, 1H), 4.23 (dd, J = 8.2, 6.4 Hz, 1H), 4.13-4.08 (m, 1H), 1.59 (s, 3H), 1.55 (s, 3H), 1.52 (s, 9H) | null | [('brs', [], '1H', 9.15, 9.15), ('s', [], '1H', 8.57, 8.57), ('d', ['8.7Hz'], '1H', 8.51, 8.51), ('m', [], '2H', 7.36, 7.32), ('dd', ['7.8Hz', '7.3Hz'], '1H', 7.03, 7.03), ('dd', ['6.4Hz', '5.5Hz'], '1H', 4.83, 4.83), ('dd', ['8.2Hz', '6.4Hz'], '1H', 4.23, 4.23), ('m', [], '1H', 4.13, 4.08), ('s', [], '3H', 1.59, 1.59)... | 24 | 10 | 24 |
10.1002_anie.201004963 | CC(C)(C)OC(=O)N1[C@@H](C#Cc2c(NC=O)cccc2)COC1(C)C | 4 | 4 | [0.5737894 0.14667969 0.70203524 0.23691408] | [0.08899817 0.27812501 0.90822354 0.45859377] | 13C NMR | 100 MHz | CDCl3 | 159.9, 152.4, 140.1, 130.3, 129.8, 123.2, 119.5, 111.1, 94.4, 94.1, 81.4, 79.6, 67.5, 49.0, 28.4, 26.1, 25.8 | null | [(159.9, None, None), (152.4, None, None), (140.1, None, None), (130.3, None, None), (129.8, None, None), (123.2, None, None), (119.5, None, None), (111.1, None, None), (94.4, None, None), (94.1, None, None), (81.4, None, None), (79.6, None, None), (67.5, None, None), (49.0, None, None), (28.4, None, None), (26.1, None... | 19 | 16 | 17 |
10.1002_anie.201004963 | N([C@H](CO)Cc1c(CC=C(C)C)n(C(OC(C)(C)C)=O)c2ccccc12)C(OC(C)(C)C)=O | 11 | 11 | [0.59424244 0.17109376 0.75454968 0.25000002] | [0.08955095 0.27734377 0.90877634 0.41093753] | 1H NMR | 400 MHz | CDCl3 | 8.08 (d, J = 8.2 Hz, 1H), 7.60 (d, J = 6.4 Hz, 1H), 7.27-7.20 (m, 2H), 5.23 (t, J = 5.0 Hz, 1H), 4.93 (brs, 1H), 3.93 (brs, 1H), 3.75 (d, J = 5.0 Hz, 2H), 3.62 (brs, 1H), 3.55 (brs, 1H), 2.91-2.89 (m, 2H), 2.44 (brs, 1H), 1.76 (s, 3H), 1.71 (s, 3H), 1.66 (s, 9H), 1.43 (s, 9H) | null | [('d', ['8.2Hz'], '1H', 8.08, 8.08), ('d', ['6.4Hz'], '1H', 7.6, 7.6), ('m', [], '2H', 7.27, 7.2), ('t', ['5.0Hz'], '1H', 5.23, 5.23), ('brs', [], '1H', 4.93, 4.93), ('brs', [], '1H', 3.93, 3.93), ('d', ['5.0Hz'], '2H', 3.75, 3.75), ('brs', [], '1H', 3.62, 3.62), ('brs', [], '1H', 3.55, 3.55), ('m', [], '2H', 2.91, 2.8... | 38 | 14 | 38 |
10.1002_anie.201004963 | N([C@H](CO)Cc1c(CC=C(C)C)n(C(OC(C)(C)C)=O)c2ccccc12)C(OC(C)(C)C)=O | 11 | 11 | [0.59424244 0.17109376 0.75454968 0.25000002] | [0.08955095 0.27734377 0.90877634 0.41093753] | 13C NMR | 100 MHz | CDCl3 | 156.1, 150.3, 137.5, 135.9, 132.5, 129.7, 123.6, 122.6, 122.0, 118.4, 115.2, 114.5, 83.7, 79.5, 63.9, 52.4, 28.3, 28.1, 25.8, 25.6, 18.1, 18.1 | null | [(156.1, None, None), (150.3, None, None), (137.5, None, None), (135.9, None, None), (132.5, None, None), (129.7, None, None), (123.6, None, None), (122.6, None, None), (122.0, None, None), (118.4, None, None), (115.2, None, None), (114.5, None, None), (83.7, None, None), (79.5, None, None), (63.9, None, None), (52.4, ... | 26 | 21 | 22 |
10.1002_anie.201004963 | COc1ccc(I)c(N)c1 | 15 | 15 | [0.57102548 0.14296876 0.69042676 0.18359377] | [0.08955095 0.21835938 0.90877634 0.39921878] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 8.7 Hz, 1H), 6.32 (d, J = 2.8 Hz, 1H), 6.13 (dd, J = 8.7, 2.8 Hz, 1H), 4.06 (s, 2H), 3.74 (s, 3H) | null | [('d', ['8.7Hz'], '1H', 7.47, 7.47), ('d', ['2.8Hz'], '1H', 6.32, 6.32), ('dd', ['8.7Hz', '2.8Hz'], '1H', 6.13, 6.13), ('s', [], '2H', 4.06, 4.06), ('s', [], '3H', 3.74, 3.74)] | 8 | 5 | 8 |
10.1002_anie.201004963 | COc1ccc(I)c(N)c1 | 15 | 15 | [0.57102548 0.14296876 0.69042676 0.18359377] | [0.08955095 0.21835938 0.90877634 0.39921878] | 13C NMR | 100 MHz | CDCl3 | 161.1, 147.6, 139.2, 106.6, 100.5, 73.4, 55.3 | null | [(161.1, None, None), (147.6, None, None), (139.2, None, None), (106.6, None, None), (100.5, None, None), (73.4, None, None), (55.3, None, None)] | 7 | 7 | 7 |
10.1002_anie.201004963 | C(=O)Nc1cc(OC)ccc1C#C[C@H]1N(C(OC(C)(C)C)=O)C(C)(C)OC1 | 17 | 17 | [0.53343624 0.17041017 0.70148244 0.26171877] | [0.08844538 0.28945314 0.90877634 0.46992192] | 13C NMR | 100 MHz | CDCl3 | 160.7, 160.1, 152.5, 141.6, 131.2, 110.1, 104.9, 103.3, 94.5, 92.8, 81.4, 79.9, 67.7, 55.5, 49.2, 28.5, 26.1, 26.0 | null | [(160.7, None, None), (160.1, None, None), (152.5, None, None), (141.6, None, None), (131.2, None, None), (110.1, None, None), (104.9, None, None), (103.3, None, None), (94.5, None, None), (92.8, None, None), (81.4, None, None), (79.9, None, None), (67.7, None, None), (55.5, None, None), (49.2, None, None), (28.5, None... | 20 | 17 | 18 |
10.1002_anie.201004963 | C(=O)Nc1cc(OC)ccc1/C=C\[C@H]1N(C(OC(C)(C)C)=O)C(C)(C)OC1 | 18 | 18 | [0.59700635 0.14316407 0.73851893 0.23984377] | [0.08844538 0.26640626 0.90877634 0.54218754] | 1H NMR | 400 MHz | CDCl3 | 9.54 (s, 1H), 8.41 (s, 1H), 8.02 (d, J = 2.8 Hz, 1H), 6.90 (d, J = 8.2 Hz, 1H), 6.64 (dd, J = 8.2, 2.8 Hz, 1H), 6.45 (d, J = 11.0 Hz, 1H), 5.74 (dd, J = 11.0, 10.1 Hz, 1H), 4.26 (ddd, J = 10.1, 6.4, 6.4 Hz, 1H), 3.89 (dd, J = 8.7, 6.4 Hz, 1H), 3.61 (dd, J = 8.7, 6.4 Hz, 1H), 3.82 (s, 3H), 1.56 (s, 3H), 1.49 (s, 9H), 1.... | null | [('s', [], '1H', 9.54, 9.54), ('s', [], '1H', 8.41, 8.41), ('d', ['2.8Hz'], '1H', 8.02, 8.02), ('d', ['8.2Hz'], '1H', 6.9, 6.9), ('dd', ['8.2Hz', '2.8Hz'], '1H', 6.64, 6.64), ('d', ['11.0Hz'], '1H', 6.45, 6.45), ('dd', ['11.0Hz', '10.1Hz'], '1H', 5.74, 5.74), ('ddd', ['10.1Hz', '6.4Hz', '6.4Hz'], '1H', 4.26, 4.26), ('d... | 28 | 12 | 28 |
10.1002_anie.201004963 | C(=O)Nc1cc(OC)ccc1/C=C\[C@H]1N(C(OC(C)(C)C)=O)C(C)(C)OC1 | 18 | 18 | [0.59700635 0.14316407 0.73851893 0.23984377] | [0.08844538 0.26640626 0.90877634 0.54218754] | 13C NMR | 100 MHz | CDCl3 | 160.4, 159.3, 152.7, 135.2, 134.3, 129.9, 127.6, 118.3, 110.7, 106.4, 94.1, 81.1, 67.8, 56.1, 55.4, 28.4, 26.3, 25.9 | null | [(160.4, None, None), (159.3, None, None), (152.7, None, None), (135.2, None, None), (134.3, None, None), (129.9, None, None), (127.6, None, None), (118.3, None, None), (110.7, None, None), (106.4, None, None), (94.1, None, None), (81.1, None, None), (67.8, None, None), (56.1, None, None), (55.4, None, None), (28.4, No... | 20 | 17 | 18 |
10.1002_anie.201004963 | COc1ccc2c(C[C@H](CO)NC(OC(C)(C)C)=O)c(CC=C(C)C)n(C(OC(C)(C)C)=O)c2c1 | 22 | 22 | [0.58484507 0.1708008 0.78605834 0.2496094 ] | [0.08844538 0.26562502 0.90822354 0.39921878] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 2.3 Hz, 1H), 7.46 (d, J = 8.7 Hz, 1H), 6.86 (q, J = 8.7, 2.3 Hz, 1H), 5.22 (brs, 1H), 4.91 (brs, 1H), 3.95-3.84 (m, 1H), 3.86 (s, 3H), 3.70 (d, J = 5.2 Hz, 1H), 3.61 (brd, J = 9.2 Hz, 1H), 3.53 (brd, J = 9.2 Hz, 1H), 2.92-2.82 (m, 1H), 2.37 (brs, 1H), 1.75 (s, 3H), 1.71 (s, 3H), 1.66 (s, 9H), 1.43 (s, 9H) | null | [('d', ['2.3Hz'], '1H', 7.71, 7.71), ('d', ['8.7Hz'], '1H', 7.46, 7.46), ('q', ['8.7Hz', '2.3Hz'], '1H', 6.86, 6.86), ('brs', [], '1H', 5.22, 5.22), ('brs', [], '1H', 4.91, 4.91), ('m', [], '1H', 3.95, 3.84), ('s', [], '3H', 3.86, 3.86), ('d', ['5.2Hz'], '1H', 3.7, 3.7), ('brd', ['9.2Hz'], '1H', 3.61, 3.61), ('brd', ['... | 40 | 14 | 38 |
10.1002_anie.201004963 | COc1ccc2c(C[C@H](CO)NC(OC(C)(C)C)=O)c(CC=C(C)C)n(C(OC(C)(C)C)=O)c2c1 | 22 | 22 | [0.58484507 0.1708008 0.78605834 0.2496094 ] | [0.08844538 0.26562502 0.90822354 0.39921878] | 13C NMR | 100 MHz | CDCl3 | 157.4, 156.2, 150.5, 136.9, 136.1, 132.4, 123.7, 122.4, 118.9, 114.4, 111.5, 100.2, 83.6, 79.6, 64.0, 55.7, 52.5, 28.4, 28.1, 28.1, 25.9, 25.7, 18.1 | null | [(157.4, None, None), (156.2, None, None), (150.5, None, None), (136.9, None, None), (136.1, None, None), (132.4, None, None), (123.7, None, None), (122.4, None, None), (118.9, None, None), (114.4, None, None), (111.5, None, None), (100.2, None, None), (83.6, None, None), (79.6, None, None), (64.0, None, None), (55.7, ... | 27 | 22 | 23 |
10.1021_acscatal.0c02142 | CCC(CCC(=O)O)=O | 4 | 4 | [0.4296875 0.18984377 0.56718754 0.22851564] | [0.14457721 0.23906251 0.85229781 0.27226564] | 1H NMR | 400 MHz | CDCl3 | 10.35 (brs, 1H), 2.71 (t, J = 6.4 Hz, 2H), 2.62 (t, J = 6.4 Hz, 2H), 2.46 (q, J = 7.2 Hz, 2H), 1.05 (t, J = 7.2 Hz, 3H) | null | [('brs', [], '1H', 10.35, 10.35), ('t', ['6.4Hz'], '2H', 2.71, 2.71), ('t', ['6.4Hz'], '2H', 2.62, 2.62), ('q', ['7.2Hz'], '2H', 2.46, 2.46), ('t', ['7.2Hz'], '3H', 1.05, 1.05)] | 10 | 5 | 10 |
10.1021_acscatal.0c02142 | CCCCC(=O)CCC(=O)O | 4 | 4 | [0.42614891 0.31484377 0.56971511 0.35078126] | [0.14356618 0.36210941 0.85330888 0.41210941] | 1H NMR | 400 MHz | CDCl3 | 11.65 (brs, 1H), 2.67 (t, J = 6.4 Hz, 2H), 2.57 (t, J = 6.5 Hz, 2H), 2.40 (t, J = 7.5 Hz, 2H), 1.60-1.44 (m, 2H), 1.43-1.18 (m, 2H), 0.85 (t, J = 7.3 Hz, 3H) | null | [('brs', [], '1H', 11.65, 11.65), ('t', ['6.4Hz'], '2H', 2.67, 2.67), ('t', ['6.5Hz'], '2H', 2.57, 2.57), ('t', ['7.5Hz'], '2H', 2.4, 2.4), ('m', [], '2H', 1.6, 1.44), ('m', [], '2H', 1.43, 1.18), ('t', ['7.3Hz'], '3H', 0.85, 0.85)] | 14 | 7 | 14 |
10.1021_acscatal.0c02142 | CC(C)CC(CCC(=O)O)=O | 4 | 4 | [0.40592834 0.57890628 0.5899357 0.6164063 ] | [0.14482997 0.62031255 0.85431985 0.65312503] | 1H NMR | 400 MHz | CDCl3 | 2.70 (t, J = 6.1 Hz, 2H), 2.63 (t, J = 6.7 Hz, 2H), 2.33 (d, J = 7.0 Hz, 2H), 2.23-2.09 (m, 1H), 0.92 (d, J = 6.6 Hz, 6H) | null | [('t', ['6.1Hz'], '2H', 2.7, 2.7), ('t', ['6.7Hz'], '2H', 2.63, 2.63), ('d', ['7.0Hz'], '2H', 2.33, 2.33), ('m', [], '1H', 2.23, 2.09), ('d', ['6.6Hz'], '6H', 0.92, 0.92)] | 14 | 6 | 13 |
10.1021_acscatal.0c02142 | CC(C)C(CCC(=O)O)=O | 4 | 4 | [0.4155331 0.69609378 0.58134196 0.75234377] | [0.14457721 0.76250003 0.85634199 0.7960938 ] | 1H NMR | 400 MHz | CDCl3 | 11.72 (brs, 1H), 2.74 (m, 2H), 2.66-2.54 (m, 3H), 1.08 (t, J = 6.4 Hz, 6H) | null | [('brs', [], '1H', 11.72, 11.72), ('m', [], '2H', 2.74, 2.74), ('m', [], '3H', 2.66, 2.54), ('t', ['6.4Hz'], '6H', 1.08, 1.08)] | 12 | 5 | 12 |
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