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_c8cc05026k | [2H]c1c(C(Nc2c3c(cccn3)ccc2)=O)c(C)ccc1 | 6 | 6 | [0.15201551 0.40859376 0.30181987 0.46640627] | [0.15035715 0.48046879 0.85128682 0.63359378] | 13C NMR | 100 MHz | CDCl3 | 168.0, 148.1, 138.4, 136.6, 136.4, 136.2, 134.6, 131.3, 130.2, 127.8, 127.3, 125.8, 121.7, 121.5, 116.3, 20.1 | null | [(168.0, None, None), (148.1, None, None), (138.4, None, None), (136.6, None, None), (136.4, None, None), (136.2, None, None), (134.6, None, None), (131.3, None, None), (130.2, None, None), (127.8, None, None), (127.3, None, None), (125.8, None, None), (121.7, None, None), (121.5, None, None), (116.3, None, None), (20.... | 17 | 17 | 16 |
10.1039_c8cc05026k | Clc1ccccc1OCCCBr | 6 | 6 | [0.15395024 0.64687501 0.30154347 0.70781253] | [0.14925159 0.72187504 0.85128682 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 7.36 (dd, J = 7.6, 1.6 Hz, 1H), 7.24-7.18 (m, 1H), 6.95-6.88 (m, 2H), 4.15 (t, J = 6.0 Hz, 2H), 3.67 (t, J = 6.4 Hz, 2H), 2.38-2.32 (m, 2H) | null | [('dd', ['7.6Hz', '1.6Hz'], '1H', 7.36, 7.36), ('m', [], '1H', 7.24, 7.18), ('m', [], '2H', 6.95, 6.88), ('t', ['6.0Hz'], '2H', 4.15, 4.15), ('t', ['6.4Hz'], '2H', 3.67, 3.67), ('m', [], '2H', 2.38, 2.32)] | 10 | 7 | 10 |
10.1039_c8cc05026k | Clc1ccccc1OCCCBr | 6 | 6 | [0.15395024 0.64687501 0.30154347 0.70781253] | [0.14925159 0.72187504 0.85128682 0.82109378] | 13C NMR | 100 MHz | CDCl3 | 154.1, 130.2, 127.7, 123.0, 121.6, 113.5, 66.3, 32.2, 30.0 | null | [(154.1, None, None), (130.2, None, None), (127.7, None, None), (123.0, None, None), (121.6, None, None), (113.5, None, None), (66.3, None, None), (32.2, None, None), (30.0, None, None)] | 9 | 9 | 9 |
10.1039_c8cc05026k | BrCCCOc1ccccc1Br | 7 | 7 | [0.15367385 0.09316407 0.29684482 0.15214845] | [0.15035715 0.16523438 0.85018126 0.29218751] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.52 (m, 1H), 7.28-7.24 (m, 1H), 6.92-6.90 (d, J = 8.0 Hz, 1H), 6.87-6.83 (m, 1H), 4.17-4.13 (m, 2H), 3.68 (t, J = 6.4 Hz, 2H), 2.39-2.32 (m, 2H) | null | [('m', [], '1H', 7.55, 7.52), ('m', [], '1H', 7.28, 7.24), ('d', ['8.0Hz'], '1H', 6.92, 6.9), ('m', [], '1H', 6.87, 6.83), ('m', [], '2H', 4.17, 4.13), ('t', ['6.4Hz'], '2H', 3.68, 3.68), ('m', [], '2H', 2.39, 2.32)] | 10 | 7 | 10 |
10.1039_c8cc05026k | BrCCCOc1ccccc1Br | 7 | 7 | [0.15367385 0.09316407 0.29684482 0.15214845] | [0.15035715 0.16523438 0.85018126 0.29218751] | 13C NMR | 100 MHz | CDCl3 | 155.0, 133.3, 128.5, 122.1, 113.3, 112.3, 66.3, 32.3, 30.2 | null | [(155.0, None, None), (133.3, None, None), (128.5, None, None), (122.1, None, None), (113.3, None, None), (112.3, None, None), (66.3, None, None), (32.3, None, None), (30.2, None, None)] | 9 | 9 | 9 |
10.1039_c8cc05026k | BrCCCOc1ccc2c(c1)OCO2 | 7 | 7 | [0.1522919 0.30546878 0.33609245 0.34531252] | [0.14925159 0.35957032 0.85128682 0.48750004] | 1H NMR | 400 MHz | CDCl3 | 6.72 (d, J = 8.4 Hz, 1H), 6.50 (d, J = 2.4 Hz, 1H), 6.34 (dd, J = 8.4, 2.4 Hz, 1H), 5.92 (s, 2H), 4.03 (t, J = 5.6 Hz, 2H), 3.59 (t, J = 6.4 Hz, 2H), 2.31-2.25 (m, 2H) | null | [('d', ['8.4Hz'], '1H', 6.72, 6.72), ('d', ['2.4Hz'], '1H', 6.5, 6.5), ('dd', ['8.4Hz', '2.4Hz'], '1H', 6.34, 6.34), ('s', [], '2H', 5.92, 5.92), ('t', ['5.6Hz'], '2H', 4.03, 4.03), ('t', ['6.4Hz'], '2H', 3.59, 3.59), ('m', [], '2H', 2.31, 2.25)] | 11 | 7 | 11 |
10.1039_c8cc05026k | BrCCCOc1ccc2c(c1)OCO2 | 7 | 7 | [0.1522919 0.30546878 0.33609245 0.34531252] | [0.14925159 0.35957032 0.85128682 0.48750004] | 13C NMR | 100 MHz | CDCl3 | 154.1, 148.2, 141.8, 107.9, 105.7, 101.1, 98.1, 66.2, 32.3, 30.1 | null | [(154.1, None, None), (148.2, None, None), (141.8, None, None), (107.9, None, None), (105.7, None, None), (101.1, None, None), (98.1, None, None), (66.2, None, None), (32.3, None, None), (30.1, None, None)] | 10 | 10 | 10 |
10.1039_c8cc05026k | CCCCCCc1cccc(C)c1C(=O)Nc1cccc2cccnc12 | 8 | 8 | [0.15395024 0.58007816 0.33857999 0.70195315] | [0.15035715 0.74140629 0.85128682 0.86796878] | 13C NMR | 100 MHz | CDCl3 | 168.8, 148.2, 139.4, 138.4, 137.7, 136.2, 134.4, 134.3, 128.9, 127.9, 127.6, 127.3, 126.7, 121.8, 121.6, 116.7, 33.4, 31.6, 31.5, 29.1, 22.4, 19.4, 13.9 | null | [(168.8, None, None), (148.2, None, None), (139.4, None, None), (138.4, None, None), (137.7, None, None), (136.2, None, None), (134.4, None, None), (134.3, None, None), (128.9, None, None), (127.9, None, None), (127.6, None, None), (127.3, None, None), (126.7, None, None), (121.8, None, None), (121.6, None, None), (116... | 23 | 23 | 23 |
10.1039_c8cc05026k | CCCCCc1cccc(C)c1C(=O)Nc1cccc2cccnc12 | 9 | 9 | [0.15367385 0.31367188 0.34327864 0.41210941] | [0.14980437 0.45390628 0.85128682 0.77578126] | 13C NMR | 100 MHz | CDCl3 | 168.9, 148.2, 139.5, 138.5, 137.7, 136.3, 134.5, 134.4, 128.9, 128.0, 127.7, 127.4, 126.7, 121.9, 121.6, 116.7, 33.4, 31.7, 31.3, 22.4, 19.5, 13.9 | null | [(168.9, None, None), (148.2, None, None), (139.5, None, None), (138.5, None, None), (137.7, None, None), (136.3, None, None), (134.5, None, None), (134.4, None, None), (128.9, None, None), (128.0, None, None), (127.7, None, None), (127.4, None, None), (126.7, None, None), (121.9, None, None), (121.6, None, None), (116... | 22 | 22 | 22 |
10.1039_c8cc05026k | Cc1cccc(CCc2ccccc2)c1C(=O)Nc1cccc2cccnc12 | 10 | 10 | [0.15395024 0.08847657 0.33775081 0.21132814] | [0.15035715 0.25019532 0.85460354 0.57031254] | 13C NMR | 100 MHz | CDCl3 | 168.7, 148.3, 141.6, 138.45, 138.41, 137.8, 136.3, 134.6, 134.3, 129.0, 128.4, 128.2, 128.1, 128.0, 127.4, 126.9, 125.8, 122.0, 121.6, 116.8, 38.1, 35.8, 19.5 | null | [(168.7, None, None), (148.3, None, None), (141.6, None, None), (138.45, None, None), (138.41, None, None), (137.8, None, None), (136.3, None, None), (134.6, None, None), (134.3, None, None), (129.0, None, None), (128.4, None, None), (128.2, None, None), (128.1, None, None), (128.0, None, None), (127.4, None, None), (1... | 25 | 23 | 23 |
10.1039_c8cc05026k | Cc1cccc(CCCc2ccccc2)c1C(=O)Nc1cccc2cccnc12 | 10 | 10 | [0.15367385 0.57890628 0.32973543 0.72109376] | [0.14925159 0.76015626 0.85128682 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 168.7, 148.2, 141.9, 138.9, 138.4, 137.7, 136.2, 134.5, 134.3, 129.0, 128.2, 128.0, 127.9, 127.8, 127.4, 126.7, 125.4, 121.9, 121.6, 116.7, 35.7, 33.15, 33.09, 19.4 | null | [(168.7, None, None), (148.2, None, None), (141.9, None, None), (138.9, None, None), (138.4, None, None), (137.7, None, None), (136.2, None, None), (134.5, None, None), (134.3, None, None), (129.0, None, None), (128.2, None, None), (128.0, None, None), (127.9, None, None), (127.8, None, None), (127.4, None, None), (126... | 26 | 24 | 24 |
10.1039_c8cc05026k | O(CCCc1cccc(C)c1C(=O)Nc1cccc2cccnc12)C | 11 | 11 | [0.15367385 0.34453128 0.32973543 0.45625001] | [0.15035715 0.50078128 0.85128682 0.82109378] | 13C NMR | 100 MHz | CDCl3 | 168.7, 148.3, 138.6, 138.5, 137.8, 136.3, 134.6, 134.4, 129.0, 128.0, 127.9, 127.4, 126.9, 121.9, 121.6, 116.8, 71.9, 58.3, 31.2, 29.9, 19.5 | null | [(168.7, None, None), (148.3, None, None), (138.6, None, None), (138.5, None, None), (137.8, None, None), (136.3, None, None), (134.6, None, None), (134.4, None, None), (129.0, None, None), (128.0, None, None), (127.9, None, None), (127.4, None, None), (126.9, None, None), (121.9, None, None), (121.6, None, None), (116... | 21 | 21 | 21 |
10.1039_c8cc05026k | Cc1cccc(CCCCCl)c1C(=O)Nc1cccc2cccnc12 | 12 | 12 | [0.15395024 0.08745117 0.33636885 0.21328126] | [0.15035715 0.25000002 0.85128682 0.57109378] | 13C NMR | 100 MHz | CDCl3 | 168.7, 148.3, 138.49, 138.48, 137.8, 136.3, 134.6, 134.3, 129.1, 128.03, 128.01, 127.4, 126.7, 122.0, 121.7, 116.8, 44.7, 32.6, 32.2, 28.7, 19.5 | null | [(168.7, None, None), (148.3, None, None), (138.49, None, None), (138.48, None, None), (137.8, None, None), (136.3, None, None), (134.6, None, None), (134.3, None, None), (129.1, None, None), (128.03, None, None), (128.01, None, None), (127.4, None, None), (126.7, None, None), (122.0, None, None), (121.7, None, None), ... | 21 | 21 | 21 |
10.1039_c8cc05026k | Cc1cccc(CCCCBr)c1C(=O)Nc1cccc2cccnc12 | 12 | 12 | [0.15339747 0.58125004 0.33028823 0.70156251] | [0.15035715 0.74140629 0.85349793 0.86796878] | 13C NMR | 100 MHz | CDCl3 | 168.7, 148.3, 138.5, 138.4, 137.8, 136.4, 134.6, 134.3, 129.1, 128.1, 128.0, 127.4, 126.7, 122.0, 121.7, 116.8, 33.5, 32.5, 32.4, 30.0, 19.5 | null | [(168.7, None, None), (148.3, None, None), (138.5, None, None), (138.4, None, None), (137.8, None, None), (136.4, None, None), (134.6, None, None), (134.3, None, None), (129.1, None, None), (128.1, None, None), (128.0, None, None), (127.4, None, None), (126.7, None, None), (122.0, None, None), (121.7, None, None), (116... | 21 | 21 | 21 |
10.1039_c8cc05026k | C=CCCCc1cccc(C)c1C(=O)Nc1cccc2cccnc12 | 13 | 13 | [0.15256829 0.28203126 0.31370473 0.38789063] | [0.14980437 0.42656253 0.85460354 0.77343757] | 13C NMR | 100 MHz | CDCl3 | 168.8, 148.2, 139.1, 138.5, 138.3, 137.8, 136.3, 134.5, 134.3, 129.0, 127.9, 127.8, 127.4, 126.8, 121.9, 121.6, 116.7, 114.6, 33.5, 32.9, 30.8, 19.5 | null | [(168.8, None, None), (148.2, None, None), (139.1, None, None), (138.5, None, None), (138.3, None, None), (137.8, None, None), (136.3, None, None), (134.5, None, None), (134.3, None, None), (129.0, None, None), (127.9, None, None), (127.8, None, None), (127.4, None, None), (126.8, None, None), (121.9, None, None), (121... | 22 | 22 | 22 |
10.1039_c8cc05026k | Cc1cccc(CC(C)C)c1C(=O)Nc1cccc2cccnc12 | 14 | 14 | [0.15367385 0.09458008 0.33388133 0.18867188] | [0.14925159 0.23203125 0.85128682 0.55195317] | 13C NMR | 100 MHz | CDCl3 | 168.9, 148.2, 138.5, 138.3, 138.1, 136.3, 134.43, 134.38, 128.7, 128.0, 127.7, 127.4, 121.8, 121.6, 116.7, 45.5, 29.9, 22.6, 19.5 | null | [(168.9, None, None), (148.2, None, None), (138.5, None, None), (138.3, None, None), (138.1, None, None), (136.3, None, None), (134.43, None, None), (134.38, None, None), (128.7, None, None), (128.0, None, None), (127.7, None, None), (127.4, None, None), (121.8, None, None), (121.6, None, None), (116.7, None, None), (4... | 21 | 20 | 19 |
10.1039_c8cc05026k | Cc1cccc(CCCOc2ccccc2Cl)c1C(=O)Nc1cccc2cccnc12 | 14 | 14 | [0.15395024 0.56718753 0.33415771 0.71406254] | [0.1486988 0.76015626 0.85128682 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 168.6, 154.3, 148.3, 138.5, 138.1, 137.9, 136.3, 134.6, 134.3, 130.0, 129.1, 128.1, 128.0, 127.4, 127.3, 127.1, 122.8, 122.0, 121.6, 120.9, 116.8, 113.2, 67.9, 30.9, 29.7, 19.5 | null | [(168.6, None, None), (154.3, None, None), (148.3, None, None), (138.5, None, None), (138.1, None, None), (137.9, None, None), (136.3, None, None), (134.6, None, None), (134.3, None, None), (130.0, None, None), (129.1, None, None), (128.1, None, None), (128.0, None, None), (127.4, None, None), (127.3, None, None), (127... | 26 | 26 | 26 |
10.1039_c8cc05026k | O(c1cccc(CCCC)c1C(=O)Nc1cccc2cccnc12)C | 16 | 16 | [0.15367385 0.65234375 0.32973543 0.76015626] | [0.14980437 0.79726564 0.85073401 0.86875006] | 1H NMR | 400 MHz | CDCl3 | 10.04 (s, 1H), 9.02 (dd, J = 7.2, 0.9 Hz, 1H), 8.74 (dd, J = 4.0, 1.6 Hz, 1H), 8.16 (dd, J = 8.4, 1.6 Hz, 1H), 7.59 (t, J = 7.8 Hz, 1H), 7.54-7.52 (m, 1H), 7.43-7.40 (m, 1H), 7.32 (t, J = 7.8 Hz, 1H), 6.92 (d, J = 7.6 Hz, 1H), 6.84 (d, J = 8.0 Hz, 1H), 3.82 (s, 3H), 2.73 (t, J = 7.8 Hz, 2H), 1.69-1.62 (m, 2H), 1.33-1.2... | null | [('s', [], '1H', 10.04, 10.04), ('dd', ['7.2Hz', '0.9Hz'], '1H', 9.02, 9.02), ('dd', ['4.0Hz', '1.6Hz'], '1H', 8.74, 8.74), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.16, 8.16), ('t', ['7.8Hz'], '1H', 7.59, 7.59), ('m', [], '1H', 7.54, 7.52), ('m', [], '1H', 7.43, 7.4), ('t', ['7.8Hz'], '1H', 7.32, 7.32), ('d', ['7.6Hz'], '1H'... | 22 | 15 | 22 |
10.1039_c8cc05026k | O(c1cccc(CCCC)c1C(=O)Nc1cccc2cccnc12)C | 16 | 16 | [0.15367385 0.65234375 0.32973543 0.76015626] | [0.14980437 0.79726564 0.85073401 0.86875006] | 13C NMR | 100 MHz | CDCl3 | 166.5, 156.3, 148.1, 142.0, 138.5, 136.2, 134.7, 130.0, 127.9, 127.4, 126.9, 121.8, 121.6, 121.5, 116.7, 108.4, 55.7, 33.6, 32.9, 22.6, 13.8 | null | [(166.5, None, None), (156.3, None, None), (148.1, None, None), (142.0, None, None), (138.5, None, None), (136.2, None, None), (134.7, None, None), (130.0, None, None), (127.9, None, None), (127.4, None, None), (126.9, None, None), (121.8, None, None), (121.6, None, None), (121.5, None, None), (116.7, None, None), (108... | 21 | 21 | 21 |
10.1039_c8cc05026k | CCCCc1cccc(-c2ccccc2)c1C(=O)Nc1cccc2cccnc12 | 17 | 17 | [0.15256829 0.36640626 0.31674502 0.49140629] | [0.14980437 0.52890627 0.85128682 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 9.62 (s, 1H), 8.75 (d, J = 7.2 Hz, 1H), 8.60 (d, J = 4.0 Hz, 1H), 8.07-8.05 (m, 1H), 7.53-7.47 (m, 3H), 7.45-7.42 (m, 2H), 7.36-7.29 (m, 3H), 7.20 (t, J = 7.6 Hz, 2H), 7.07 (t, J = 7.4 Hz, 1H), 2.83 (t, J = 7.8 Hz, 2H), 1.75-1.67 (m, 2H), 1.39-1.29 (m, 2H), 0.83 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 9.62, 9.62), ('d', ['7.2Hz'], '1H', 8.75, 8.75), ('d', ['4.0Hz'], '1H', 8.6, 8.6), ('m', [], '1H', 8.07, 8.05), ('m', [], '3H', 7.53, 7.47), ('m', [], '2H', 7.45, 7.42), ('m', [], '3H', 7.36, 7.29), ('t', ['7.6Hz'], '2H', 7.2, 7.2), ('t', ['7.4Hz'], '1H', 7.07, 7.07), ('t', ['7.8Hz'], '2H', 2.83, 2.83)... | 24 | 17 | 24 |
10.1039_c8cc05026k | CCCCc1cccc(-c2ccccc2)c1C(=O)Nc1cccc2cccnc12 | 17 | 17 | [0.15256829 0.36640626 0.31674502 0.49140629] | [0.14980437 0.52890627 0.85128682 0.87656256] | 13C NMR | 100 MHz | CDCl3 | 168.2, 147.9, 140.7, 140.5, 139.7, 138.3, 136.6, 136.0, 134.4, 129.1, 128.7, 128.6, 128.1, 127.7, 127.6, 127.2, 127.1, 121.6, 121.4, 116.4, 33.8, 33.2, 22.7, 13.9 | null | [(168.2, None, None), (147.9, None, None), (140.7, None, None), (140.5, None, None), (139.7, None, None), (138.3, None, None), (136.6, None, None), (136.0, None, None), (134.4, None, None), (129.1, None, None), (128.7, None, None), (128.6, None, None), (128.1, None, None), (127.7, None, None), (127.6, None, None), (127... | 26 | 24 | 24 |
10.1039_c8cc05026k | CCCCc1ccc2ccccc2c1C(=O)Nc1cccc2cccnc12 | 18 | 18 | [0.15395024 0.08793945 0.34742452 0.19414064] | [0.14925159 0.23339846 0.85460354 0.57890628] | 1H NMR | 400 MHz | CDCl3 | 10.14 (s, 1H), 9.14 (dd, J = 7.2, 0.9 Hz, 1H), 8.67 (dd, J = 4.0, 1.6 Hz, 1H), 8.19 (dd, J = 8.4, 1.6 Hz, 1H), 8.00-7.98 (m, 1H), 7.89-7.85 (m, 2H), 7.66 (t, J = 8.0 Hz, 1H), 7.61-7.58 (m, 1H), 7.48-7.40 (m, 4H), 2.89 (t, J = 7.8 Hz, 2H), 1.80-1.72 (m, 2H), 1.39-1.29 (m, 2H), 0.82 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 10.14, 10.14), ('dd', ['7.2Hz', '0.9Hz'], '1H', 9.14, 9.14), ('dd', ['4.0Hz', '1.6Hz'], '1H', 8.67, 8.67), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.19, 8.19), ('m', [], '1H', 8.0, 7.98), ('m', [], '2H', 7.89, 7.85), ('t', ['8.0Hz'], '1H', 7.66, 7.66), ('m', [], '1H', 7.61, 7.58), ('m', [], '4H', 7.48, 7.4), ... | 22 | 17 | 22 |
10.1039_c8cc05026k | CCCCc1ccc2ccccc2c1C(=O)Nc1cccc2cccnc12 | 18 | 18 | [0.15395024 0.08793945 0.34742452 0.19414064] | [0.14925159 0.23339846 0.85460354 0.57890628] | 13C NMR | 100 MHz | CDCl3 | 168.4, 148.2, 138.5, 137.2, 136.3, 134.5, 133.9, 131.8, 130.3, 129.2, 128.0, 127.9, 127.5, 127.4, 126.9, 125.6, 124.9, 122.0, 121.7, 116.8, 33.8, 33.6, 22.7, 13.9 | null | [(168.4, None, None), (148.2, None, None), (138.5, None, None), (137.2, None, None), (136.3, None, None), (134.5, None, None), (133.9, None, None), (131.8, None, None), (130.3, None, None), (129.2, None, None), (128.0, None, None), (127.9, None, None), (127.5, None, None), (127.4, None, None), (126.9, None, None), (125... | 24 | 24 | 24 |
10.1039_c8cc05026k | CCCCc1ccc(C)c(C)c1C(=O)Nc1cccc2cccnc12 | 18 | 18 | [0.15422663 0.59062503 0.33885637 0.69218753] | [0.14925159 0.73203131 0.85128682 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 9.42 (s, 1H), 9.04 (d, J = 7.6 Hz, 1H), 8.74 (d, J = 3.6 Hz, 1H), 8.19 (d, J = 8.4 Hz, 1H), 7.64-7.56 (m, 2H), 7.46-7.42 (m, 1H), 7.19 (d, J = 7.6 Hz, 1H), 7.08 (d, J = 7.6 Hz, 1H), 2.69 (t, J = 7.8 Hz, 2H), 2.33 (s, 3H), 2.31 (s, 3H), 1.70-1.62 (m, 2H), 1.34-1.25 (m, 2H), 0.80 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 9.42, 9.42), ('d', ['7.6Hz'], '1H', 9.04, 9.04), ('d', ['3.6Hz'], '1H', 8.74, 8.74), ('d', ['8.4Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 7.64, 7.56), ('m', [], '1H', 7.46, 7.42), ('d', ['7.6Hz'], '1H', 7.19, 7.19), ('d', ['7.6Hz'], '1H', 7.08, 7.08), ('t', ['7.8Hz'], '2H', 2.69, 2.69), ('s', [], '3H', ... | 24 | 15 | 24 |
10.1039_c8cc05026k | CCCCc1ccc(C)c(C)c1C(=O)Nc1cccc2cccnc12 | 18 | 18 | [0.15422663 0.59062503 0.33885637 0.69218753] | [0.14925159 0.73203131 0.85128682 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 169.4, 148.2, 138.5, 138.0, 136.8, 136.2, 134.5, 134.4, 132.7, 130.3, 128.0, 127.4, 126.5, 121.8, 121.6, 116.7, 33.8, 32.9, 22.6, 19.8, 16.6, 13.8 | null | [(169.4, None, None), (148.2, None, None), (138.5, None, None), (138.0, None, None), (136.8, None, None), (136.2, None, None), (134.5, None, None), (134.4, None, None), (132.7, None, None), (130.3, None, None), (128.0, None, None), (127.4, None, None), (126.5, None, None), (121.8, None, None), (121.6, None, None), (116... | 22 | 22 | 22 |
10.1039_c8cc05026k | O(c1ccc(CCCC)c(C(=O)Nc2cccc3cccnc23)c1C)C | 19 | 19 | [0.15367385 0.31015627 0.37644566 0.41718751] | [0.14980437 0.45390628 0.85183962 0.80390629] | 1H NMR | 400 MHz | CDCl3 | 9.92 (s, 1H), 9.00 (d, J = 7.6 Hz, 1H), 8.73 (m, 1H), 8.18 (d, J = 8.4 Hz, 1H), 7.63-7.55 (m, 2H), 7.45-7.42 (m, 1H), 7.13 (d, J = 8.4 Hz, 1H), 6.89 (d, J = 8.4 Hz, 1H), 3.86 (s, 3H), 2.66 (t, J = 7.8 Hz, 2H), 2.29 (s, 3H), 1.67-1.60 (m, 2H), 1.31-1.24 (m, 2H), 0.80 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 9.92, 9.92), ('d', ['7.6Hz'], '1H', 9.0, 9.0), ('m', [], '1H', 8.73, 8.73), ('d', ['8.4Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.63, 7.55), ('m', [], '1H', 7.45, 7.42), ('d', ['8.4Hz'], '1H', 7.13, 7.13), ('d', ['8.4Hz'], '1H', 6.89, 6.89), ('s', [], '3H', 3.86, 3.86), ('t', ['7.8Hz'], '2H', 2.66, 2.6... | 24 | 15 | 24 |
10.1039_c8cc05026k | O(c1ccc(CCCC)c(C(=O)Nc2cccc3cccnc23)c1C)C | 19 | 19 | [0.15367385 0.31015627 0.37644566 0.41718751] | [0.14980437 0.45390628 0.85183962 0.80390629] | 13C NMR | 100 MHz | CDCl3 | 168.6, 155.8, 148.2, 138.9, 138.5, 136.3, 134.4, 131.1, 128.0, 127.4, 123.1, 121.8, 121.6, 116.7, 110.8, 55.6, 33.9, 32.5, 22.5, 13.8, 13.0 | null | [(168.6, None, None), (155.8, None, None), (148.2, None, None), (138.9, None, None), (138.5, None, None), (136.3, None, None), (134.4, None, None), (131.1, None, None), (128.0, None, None), (127.4, None, None), (123.1, None, None), (121.8, None, None), (121.6, None, None), (116.7, None, None), (110.8, None, None), (55.... | 22 | 22 | 21 |
10.1039_c8cc05026k | CCCCc1ccc(Cl)c(C)c1C(=O)Nc1cccc2cccnc12 | 20 | 20 | [0.15436483 0.08789063 0.36317885 0.19472658] | [0.15035715 0.23281251 0.85349793 0.55390629] | 1H NMR | 400 MHz | CDCl3 | 9.93 (s, 1H), 8.98 (dd, J = 7.2, 1.6 Hz, 1H), 8.76 (dd, J = 4.4, 1.6 Hz, 1H), 8.20 (dd, J = 8.4, 1.6 Hz, 1H), 7.64-7.57 (m, 2H), 7.47-7.44 (m, 1H), 7.38 (d, J = 8.0 Hz, 1H), 7.11 (d, J = 8.4 Hz, 1H), 2.67 (t, J = 7.8 Hz, 2H), 2.45 (s, 3H), 1.67-1.60 (m, 2H), 1.33-1.23 (m, 2H), 0.80 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 9.93, 9.93), ('dd', ['7.2Hz', '1.6Hz'], '1H', 8.98, 8.98), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.76, 8.76), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.2, 8.2), ('m', [], '2H', 7.64, 7.57), ('m', [], '1H', 7.47, 7.44), ('d', ['8.0Hz'], '1H', 7.38, 7.38), ('d', ['8.4Hz'], '1H', 7.11, 7.11), ('t', ['7.8Hz'], '2H', 2... | 21 | 14 | 21 |
10.1039_c8cc05026k | CCCCc1ccc(Cl)c(C)c1C(=O)Nc1cccc2cccnc12 | 20 | 20 | [0.15436483 0.08789063 0.36317885 0.19472658] | [0.15035715 0.23281251 0.85349793 0.55390629] | 13C NMR | 100 MHz | CDCl3 | 167.8, 148.3, 139.3, 138.4, 138.1, 136.3, 134.1, 132.4, 132.3, 130.0, 128.03, 127.98, 127.4, 122.2, 121.7, 116.8, 33.6, 32.8, 22.5, 17.3, 13.8 | null | [(167.8, None, None), (148.3, None, None), (139.3, None, None), (138.4, None, None), (138.1, None, None), (136.3, None, None), (134.1, None, None), (132.4, None, None), (132.3, None, None), (130.0, None, None), (128.03, None, None), (127.98, None, None), (127.4, None, None), (122.2, None, None), (121.7, None, None), (1... | 21 | 21 | 21 |
10.1039_c8cc05026k | CCCCc1cc(C)cc(C)c1C(=O)Nc1cccc2cccnc12 | 20 | 20 | [0.15395024 0.56015627 0.34908288 0.66796882] | [0.14925159 0.70390628 0.85018126 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 9.94 (s, 1H), 9.02 (d, J = 7.2 Hz, 1H), 8.73 (d, J = 4.0 Hz, 1H), 8.18 (d, J = 8.4 Hz, 1H), 7.64-7.55 (m, 2H), 7.45-7.42 (m, 1H), 6.97 (d, J = 10.4 Hz, 2H), 2.70 (t, J = 8.0 Hz, 2H), 2.41 (s, 3H), 2.36 (s, 3H), 1.71-1.63 (m, 2H), 1.35-1.26 (m, 2H), 0.82 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 9.94, 9.94), ('d', ['7.2Hz'], '1H', 9.02, 9.02), ('d', ['4.0Hz'], '1H', 8.73, 8.73), ('d', ['8.4Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.64, 7.55), ('m', [], '1H', 7.45, 7.42), ('d', ['10.4Hz'], '2H', 6.97, 6.97), ('t', ['8.0Hz'], '2H', 2.7, 2.7), ('s', [], '3H', 2.41, 2.41), ('s', [], '3H', 2.36, 2.... | 24 | 15 | 24 |
10.1039_c8cc05026k | CCCCc1cc(C)cc(C)c1C(=O)Nc1cccc2cccnc12 | 20 | 20 | [0.15395024 0.56015627 0.34908288 0.66796882] | [0.14925159 0.70390628 0.85018126 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 169.1, 148.1, 139.5, 138.6, 138.5, 136.2, 135.1, 134.5, 134.4, 128.4, 128.0, 127.4, 121.8, 121.6, 116.6, 33.8, 33.1, 22.6, 21.2, 19.4, 13.8 | null | [(169.1, None, None), (148.1, None, None), (139.5, None, None), (138.6, None, None), (138.5, None, None), (136.2, None, None), (135.1, None, None), (134.5, None, None), (134.4, None, None), (128.4, None, None), (128.0, None, None), (127.4, None, None), (121.8, None, None), (121.6, None, None), (116.6, None, None), (33.... | 22 | 22 | 21 |
10.1039_c8cc05026k | CCCCc1cc(F)cc(C)c1C(=O)Nc1cccc2cccnc12 | 21 | 21 | [0.15408845 0.25410157 0.35433432 0.3607422 ] | [0.14980437 0.39843754 0.85460354 0.77578126] | 13C NMR | 100 MHz | CDCl3 | 168.1, 163.9 (d, JC-F = 245.7 Hz), 148.3, 142.4 (d, JC-F = 8.0 Hz), 138.5, 137.4 (d, JC-F = 8.5 Hz), 136.3, 134.3, 134.0 (d, JC-F = 2.9 Hz), 128.0, 127.4, 122.0, 121.7, 116.8, 114.6 (d, JC-F = 21.2 Hz), 113.4 (d, JC-F = 21.0 Hz), 33.4, 33.1 (d, JC-F = 1.5 Hz), 22.5, 19.6 (d, JC-F = 1.6 Hz), 13.8 | null | [(168.1, None, None), (163.9, 'd', 245.7), (148.3, None, None), (142.4, 'd', 8.0), (138.5, None, None), (137.4, 'd', 8.5), (136.3, None, None), (134.3, None, None), (134.0, 'd', 2.9), (128.0, None, None), (127.4, None, None), (122.0, None, None), (121.7, None, None), (116.8, None, None), (114.6, 'd', 21.2), (113.4, 'd'... | 21 | 21 | 21 |
10.1039_c8cc05026k | CCCCc1cc(F)cc(C)c1C(=O)Nc1cccc2cccnc12 | 21 | 21 | [0.15408845 0.25410157 0.35433432 0.3607422 ] | [0.14980437 0.39843754 0.85460354 0.77578126] | 19F NMR | 377 MHz | CDCl3 | -112.97 | null | [(-112.97, None, None)] | 1 | 1 | 1 |
10.1039_c8cc05026k | CCCCc1c(C)ccc(C)c1C(=O)Nc1cccc2cccnc12 | 22 | 22 | [0.1522919 0.08769531 0.32724791 0.19472658] | [0.15035715 0.23300782 0.85128682 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 9.93 (s, 1H), 9.02 (d, J = 7.2 Hz, 1H), 8.74 (d, J = 4.0 Hz, 1H), 8.19 (d, J = 8.4 Hz, 1H), 7.64-7.56 (m, 2H), 7.46-7.42 (m, 1H), 7.15 (d, J = 7.6 Hz, 1H), 7.04 (d, J = 8.0 Hz, 1H), 2.69 (t, J = 8.4 Hz, 2H), 2.39 (s, 3H), 2.36 (s, 3H), 1.66-1.59 (m, 2H), 1.33-1.27 (m, 2H), 0.79 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 9.93, 9.93), ('d', ['7.2Hz'], '1H', 9.02, 9.02), ('d', ['4.0Hz'], '1H', 8.74, 8.74), ('d', ['8.4Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 7.64, 7.56), ('m', [], '1H', 7.46, 7.42), ('d', ['7.6Hz'], '1H', 7.15, 7.15), ('d', ['8.0Hz'], '1H', 7.04, 7.04), ('t', ['8.4Hz'], '2H', 2.69, 2.69), ('s', [], '3H', ... | 24 | 15 | 24 |
10.1039_c8cc05026k | CCCCc1c(C)ccc(C)c1C(=O)Nc1cccc2cccnc12 | 22 | 22 | [0.1522919 0.08769531 0.32724791 0.19472658] | [0.15035715 0.23300782 0.85128682 0.57968752] | 13C NMR | 100 MHz | CDCl3 | 169.4, 148.2, 138.5, 138.2, 137.6, 136.3, 134.4, 134.0, 131.9, 130.9, 128.0, 127.6, 127.4, 121.8, 121.6, 116.7, 32.8, 30.9, 23.2, 19.2, 19.1, 13.7 | null | [(169.4, None, None), (148.2, None, None), (138.5, None, None), (138.2, None, None), (137.6, None, None), (136.3, None, None), (134.4, None, None), (134.0, None, None), (131.9, None, None), (130.9, None, None), (128.0, None, None), (127.6, None, None), (127.4, None, None), (121.8, None, None), (121.6, None, None), (116... | 22 | 22 | 22 |
10.1039_c8cc05026k | CCCCc1c(F)ccc(C)c1C(=O)Nc1cccc2cccnc12 | 22 | 22 | [0.15367385 0.58671878 0.32973543 0.69609378] | [0.1486988 0.73203131 0.85239237 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 9.92 (s, 1H), 8.98 (dd, J = 7.2, 1.6 Hz, 1H), 8.76 (dd, J = 4.0, 1.6 Hz, 1H), 8.21 (dd, J = 8.4, 1.6 Hz, 1H), 7.64-7.57 (m, 2H), 7.48-7.44 (m, 1H), 7.09-6.99 (m, 2H), 2.73-2.69 (m, 2H), 2.39 (s, 3H), 1.69-1.61 (m, 2H), 1.33-1.24 (m, 2H), 0.78 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 9.92, 9.92), ('dd', ['7.2Hz', '1.6Hz'], '1H', 8.98, 8.98), ('dd', ['4.0Hz', '1.6Hz'], '1H', 8.76, 8.76), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.21, 8.21), ('m', [], '2H', 7.64, 7.57), ('m', [], '1H', 7.48, 7.44), ('m', [], '2H', 7.09, 6.99), ('m', [], '2H', 2.73, 2.69), ('s', [], '3H', 2.39, 2.39), ('m', [... | 21 | 14 | 21 |
10.1039_c8cc05026k | CCCCc1c(F)ccc(C)c1C(=O)Nc1cccc2cccnc12 | 22 | 22 | [0.15367385 0.58671878 0.32973543 0.69609378] | [0.1486988 0.73203131 0.85239237 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 167.5 (d, JC-F = 3.2 Hz), 160.8, 158.4, 148.3, 139.2 (d, JC-F = 4.1 Hz), 138.5, 136.4, 134.2, 130.1 (d, JC-F = 3.7 Hz), 129.1 (d, JC-F = 8.0 Hz), 128.0, 127.4, 127.0 (d, JC-F = 7.5 Hz), 122.1 (d, JC-F = 39.5 Hz), 116.8, 115.8 (d, JC-F = 22.6 Hz), 32.9 (d, JC-F = 0.9 Hz), 27.0 (d, JC-F = 2.1 Hz), 22.8, 18.9, 13.7 | null | [(167.5, 'd', 3.2), (160.8, None, None), (158.4, None, None), (148.3, None, None), (139.2, 'd', 4.1), (138.5, None, None), (136.4, None, None), (134.2, None, None), (130.1, 'd', 3.7), (129.1, 'd', 8.0), (128.0, None, None), (127.4, None, None), (127.0, 'd', 7.5), (122.1, 'd', 39.5), (116.8, None, None), (115.8, 'd', 22... | 21 | 21 | 21 |
10.1039_c8cc05026k | CCCCc1c(F)ccc(C)c1C(=O)Nc1cccc2cccnc12 | 22 | 22 | [0.15367385 0.58671878 0.32973543 0.69609378] | [0.1486988 0.73203131 0.85239237 0.85859379] | 19F NMR | 377 MHz | CDCl3 | -121.1 | null | [(-121.1, None, None)] | 1 | 1 | 1 |
10.1039_c8cc06223d | Cc1ccccc1N(C)C(CO)c1ccccc1 | 2 | 2 | [0.12258733 0.79804692 0.26286767 0.88593755] | [0.11525736 0.76875005 0.8826287 0.8898438 ] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.28 (m, 3H), 7.24-7.19 (m, 3H), 7.11-7.01 (m, 2H), 6.89 (dd, J = 8.0, 1.2 Hz, 1H), 4.12 (t, J = 6.8 Hz, 1H), 4.22 (dd, J = 10.8, 7.2 Hz, 1H), 3.82 (dd, J = 11.2, 6.4 Hz, 1H), 2.55 (s, 3H), 2.46 (s, 3H) | null | [('m', [], '3H', 7.36, 7.28), ('m', [], '3H', 7.24, 7.19), ('m', [], '2H', 7.11, 7.01), ('dd', ['8.0Hz', '1.2Hz'], '1H', 6.89, 6.89), ('t', ['6.8Hz'], '1H', 4.12, 4.12), ('dd', ['10.8Hz', '7.2Hz'], '1H', 4.22, 4.22), ('dd', ['11.2Hz', '6.4Hz'], '1H', 3.82, 3.82), ('s', [], '3H', 2.55, 2.55), ('s', [], '3H', 2.46, 2.46)... | 19 | 12 | 18 |
10.1039_c8cc06223d | C(c1cccc(N2COC[C@@H]2c2ccccc2)c1)C | 3 | 3 | [0.12182905 0.25468751 0.27803311 0.34179691] | [0.11576287 0.09248048 0.8841453 0.18759766] | 13C NMR | 100 MHz | CDCl3 | 150.7, 137.8, 134.3, 131.4, 128.9, 128.4, 127.9, 126.5, 124.5, 123.7, 68.6, 63.1, 38.0, 18.7 | null | [(150.7, None, None), (137.8, None, None), (134.3, None, None), (131.4, None, None), (128.9, None, None), (128.4, None, None), (127.9, None, None), (126.5, None, None), (124.5, None, None), (123.7, None, None), (68.6, None, None), (63.1, None, None), (38.0, None, None), (18.7, None, None)] | 17 | 15 | 14 |
10.1039_c8cc06223d | C(c1cccc(N2COC[C@@H]2c2ccccc2)c1)C | 3 | 3 | [0.12182905 0.25468751 0.27803311 0.34179691] | [0.11576287 0.09248048 0.8841453 0.18759766] | 1H NMR | 600 MHz | CDCl3 | 3.37-3.33 (m, 4H), 7.28-7.27 (m, 1H), 7.08 (t, J = 7.8 Hz, 1H), 6.61 (d, J = 7.8 Hz, 1H), 6.33-6.30 (m, 2H), 5.32 (d, J = 1.8 Hz, 1H), 5.03 (d, J = 2.4 Hz, 1H), 4.70 (dd, J = 7.2, 4.8 Hz, 1H), 4.39 (t, J = 7.2 Hz, 1H), 3.98 (dd, J = 8.4, 4.2 Hz, 1H), 2.57 (q, J = 7.8 Hz, 2H), 1.17 (t, J = 7.8 Hz, 3H) | null | [('m', [], '4H', 3.37, 3.33), ('m', [], '1H', 7.28, 7.27), ('t', ['7.8Hz'], '1H', 7.08, 7.08), ('d', ['7.8Hz'], '1H', 6.61, 6.61), ('m', [], '2H', 6.33, 6.3), ('d', ['1.8Hz'], '1H', 5.32, 5.32), ('d', ['2.4Hz'], '1H', 5.03, 5.03), ('dd', ['7.2Hz', '4.8Hz'], '1H', 4.7, 4.7), ('t', ['7.2Hz'], '1H', 4.39, 4.39), ('dd', ['... | 19 | 12 | 19 |
10.1039_c8cc06223d | C(c1cccc(N2COC[C@@H]2c2ccccc2)c1)C | 3 | 3 | [0.12182905 0.25468751 0.27803311 0.34179691] | [0.11576287 0.09248048 0.8841453 0.18759766] | 13C NMR | 150 MHz | CDCl3 | 145.6, 145.3, 141.8, 129.3, 129.0, 127.7, 126.4, 117.6, 112.5, 110.5, 83.0, 75.9, 61.9, 29.3, 15.7 | null | [(145.6, None, None), (145.3, None, None), (141.8, None, None), (129.3, None, None), (129.0, None, None), (127.7, None, None), (126.4, None, None), (117.6, None, None), (112.5, None, None), (110.5, None, None), (83.0, None, None), (75.9, None, None), (61.9, None, None), (29.3, None, None), (15.7, None, None)] | 17 | 15 | 15 |
10.1039_c8cc06223d | Cc1cccc(N2COCC2c2ccccc2)c1 | 3 | 3 | [0.12208181 0.63437502 0.28485756 0.72187505] | [0.11525736 0.59453128 0.88363977 0.8195313 ] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.33 (m, 4H), 7.29-7.27 (m, 1H), 7.05 (t, J = 7.8 Hz, 1H), 6.56 (d, J = 7.2 Hz, 1H), 6.30-6.28 (m, 2H), 5.31 (d, J = 1.8 Hz, 1H), 5.01 (d, J = 1.8 Hz, 1H), 4.69 (dd, J = 6.6, 4.2 Hz, 1H), 4.40 (dd, J = 8.4, 7.2 Hz, 1H), 3.98 (dd, J = 8.4, 4.2 Hz, 1H), 2.25 (s, 3H) | null | [('m', [], '4H', 7.36, 7.33), ('m', [], '1H', 7.29, 7.27), ('t', ['7.8Hz'], '1H', 7.05, 7.05), ('d', ['7.2Hz'], '1H', 6.56, 6.56), ('m', [], '2H', 6.3, 6.28), ('d', ['1.8Hz'], '1H', 5.31, 5.31), ('d', ['1.8Hz'], '1H', 5.01, 5.01), ('dd', ['6.6Hz', '4.2Hz'], '1H', 4.69, 4.69), ('dd', ['8.4Hz', '7.2Hz'], '1H', 4.4, 4.4),... | 17 | 11 | 17 |
10.1039_c8cc06223d | Cc1cccc(N2COCC2c2ccccc2)c1 | 3 | 3 | [0.12208181 0.63437502 0.28485756 0.72187505] | [0.11525736 0.59453128 0.88363977 0.8195313 ] | 13C NMR | 150 MHz | CDCl3 | 145.3, 141.8, 139.2, 129.3, 129.0, 127.7, 126.3, 118.8, 113.6, 110.2, 83.0, 75.9, 61.8, 22.0 | null | [(145.3, None, None), (141.8, None, None), (139.2, None, None), (129.3, None, None), (129.0, None, None), (127.7, None, None), (126.3, None, None), (118.8, None, None), (113.6, None, None), (110.2, None, None), (83.0, None, None), (75.9, None, None), (61.8, None, None), (22.0, None, None)] | 16 | 14 | 14 |
10.1039_c8cc06223d | FC(C1C=C(N2C(C3C=CC=CC=3)COC2)C=CC=1)(F)F | 3 | 4 | [0.12208181 0.88437506 0.29193477 0.97187505] | [0.11525736 0.09291993 0.88313423 0.26640626] | 13C NMR | 150 MHz | CDCl3 | 145.1, 140.7, 132.0 (q, J = 31.5 Hz), 129.8, 129.2, 128.1, 126.3, 114.3 (q, J = 3.0 Hz), 109.1 (q, J = 3.0 Hz), 115.9, 82.7, 76.0, 61.8 | null | [(145.1, None, None), (140.7, None, None), (132.0, 'q', 31.5), (129.8, None, None), (129.2, None, None), (128.1, None, None), (126.3, None, None), (114.3, 'q', 3.0), (109.1, 'q', 3.0), (115.9, None, None), (82.7, None, None), (76.0, None, None), (61.8, None, None)] | 16 | 14 | 13 |
10.1039_c8cc06223d | FC(C1C=C(N2C(C3C=CC=CC=3)COC2)C=CC=1)(F)F | 3 | 4 | [0.12208181 0.88437506 0.29193477 0.97187505] | [0.11525736 0.09291993 0.88313423 0.26640626] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.27 (m, 5H), 7.25 (d, J = 9.0 Hz, 2H), 6.34 (d, J = 9.0 Hz, 2H), 5.28 (d, J = 2.4 Hz, 1H), 4.98 (d, J = 2.4 Hz, 1H), 4.66 (dd, J = 6.6, 4.2 Hz, 1H), 4.43 (dd, J = 8.4, 6.6 Hz, 1H), 3.98 (dd, J = 8.4, 4.8 Hz, 1H) | null | [('m', [], '5H', 7.36, 7.27), ('d', ['9.0Hz'], '2H', 7.25, 7.25), ('d', ['9.0Hz'], '2H', 6.34, 6.34), ('d', ['2.4Hz'], '1H', 5.28, 5.28), ('d', ['2.4Hz'], '1H', 4.98, 4.98), ('dd', ['6.6Hz', '4.2Hz'], '1H', 4.66, 4.66), ('dd', ['8.4Hz', '6.6Hz'], '1H', 4.43, 4.43), ('dd', ['8.4Hz', '4.8Hz'], '1H', 3.98, 3.98)] | 14 | 10 | 14 |
10.1039_c8cc06223d | Clc1ccc(N2COC[C@@H]2c2ccccc2)cc1 | 4 | 4 | [0.12258733 0.67460941 0.2471967 0.78554689] | [0.10818015 0.63828127 0.88363977 0.86796878] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.27 (m, 5H), 7.11 (d, J = 9.0 Hz, 2H), 6.38 (d, J = 9.0 Hz, 2H), 5.28 (d, J = 2.4 Hz, 1H), 4.99 (d, J = 2.4 Hz, 1H), 4.66 (dd, J = 6.6, 4.8 Hz, 1H), 4.43 (dd, J = 8.4, 7.2 Hz, 1H), 3.97 (dd, J = 8.4, 4.8 Hz, 1H) | null | [('m', [], '5H', 7.36, 7.27), ('d', ['9.0Hz'], '2H', 7.11, 7.11), ('d', ['9.0Hz'], '2H', 6.38, 6.38), ('d', ['2.4Hz'], '1H', 5.28, 5.28), ('d', ['2.4Hz'], '1H', 4.99, 4.99), ('dd', ['6.6Hz', '4.8Hz'], '1H', 4.66, 4.66), ('dd', ['8.4Hz', '7.2Hz'], '1H', 4.43, 4.43), ('dd', ['8.4Hz', '4.8Hz'], '1H', 3.97, 3.97)] | 14 | 8 | 14 |
10.1039_c8cc06223d | Clc1ccc(N2COC[C@@H]2c2ccccc2)cc1 | 4 | 4 | [0.12258733 0.67460941 0.2471967 0.78554689] | [0.10818015 0.63828127 0.88363977 0.86796878] | 13C NMR | 100 MHz | CDCl3 | 143.7, 141.0, 129.3, 129.1, 127.9, 126.3, 122.8, 114.0, 82.9, 76.0, 62.0 | null | [(143.7, None, None), (141.0, None, None), (129.3, None, None), (129.1, None, None), (127.9, None, None), (126.3, None, None), (122.8, None, None), (114.0, None, None), (82.9, None, None), (76.0, None, None), (62.0, None, None)] | 15 | 11 | 11 |
10.1039_c8cc06223d | [C-]#[N+]c1ccc(N(C)C(CO)c2ccccc2)cc1 | 5 | 5 | [0.12385112 0.20273438 0.30027574 0.28945314] | [0.11374082 0.09326173 0.88212326 0.13544923] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 9.2 Hz, 2H), 7.37-7.31 (m, 3H), 7.20 (d, J = 7.2 Hz, 2H), 6.85 (d, J = 8.8 Hz, 2H), 5.17 (dd, J = 8.8, 5.2 Hz, 1H), 4.23 (dd, J = 11.2, 4.8 Hz, 1H), 4.15 (dd, J = 11.2, 8.8 Hz, 1H), 2.90 (s, 3H), 2.19 (br s, 1H) | null | [('d', ['9.2Hz'], '2H', 7.47, 7.47), ('m', [], '3H', 7.37, 7.31), ('d', ['7.2Hz'], '2H', 7.2, 7.2), ('d', ['8.8Hz'], '2H', 6.85, 6.85), ('dd', ['8.8Hz', '5.2Hz'], '1H', 5.17, 5.17), ('dd', ['11.2Hz', '4.8Hz'], '1H', 4.23, 4.23), ('dd', ['11.2Hz', '8.8Hz'], '1H', 4.15, 4.15), ('s', [], '3H', 2.9, 2.9), ('brs', [], '1H',... | 16 | 9 | 16 |
10.1039_c8cc06223d | [C-]#[N+]c1ccc(N(C)C(CO)c2ccccc2)cc1 | 5 | 5 | [0.12385112 0.20273438 0.30027574 0.28945314] | [0.11374082 0.09326173 0.88212326 0.13544923] | 13C NMR | 100 MHz | CDCl3 | 153.4, 137.3, 133.6, 129.0, 128.9, 127.9, 126.9, 120.4, 112.6, 77.4, 63.2, 62.5, 32.5 | null | [(153.4, None, None), (137.3, None, None), (133.6, None, None), (129.0, None, None), (128.9, None, None), (127.9, None, None), (126.9, None, None), (120.4, None, None), (112.6, None, None), (77.4, None, None), (63.2, None, None), (62.5, None, None), (32.5, None, None)] | 16 | 12 | 13 |
10.1039_c8cc06223d | Fc1ccc(N2COC[C@@H]2c2ccccc2)cc1 | 5 | 5 | [0.12005976 0.46562503 0.24087776 0.57578127] | [0.11272979 0.42890626 0.88313423 0.73398444] | 1H NMR | 600 MHz | CDCl3 | 7.37-7.34 (m, 4H), 7.31-7.27 (m, 1H), 6.89 (t, J = 9.0, 2H), 6.41-6.39 (m, 2H), 5.29 (d, J = 2.4 Hz, 1H), 4.97 (d, J = 2.4 Hz, 1H), 4.64 (dd, J = 6.6, 4.8 Hz, 1H), 4.43 (dd, J = 8.4, 7.2 Hz, 1H), 3.96 (dd, J = 8.4, 4.2 Hz, 1H) | null | [('m', [], '4H', 7.37, 7.34), ('m', [], '1H', 7.31, 7.27), ('t', "['9.0Hz']", '2H', 6.89, 6.89), ('m', [], '2H', 6.41, 6.39), ('d', ['2.4Hz'], '1H', 5.29, 5.29), ('d', ['2.4Hz'], '1H', 4.97, 4.97), ('dd', ['6.6Hz', '4.8Hz'], '1H', 4.64, 4.64), ('dd', ['8.4Hz', '7.2Hz'], '1H', 4.43, 4.43), ('dd', ['8.4Hz', '4.2Hz'], '1H... | 14 | 8 | 14 |
10.1039_c8cc06223d | Fc1ccc(N2COC[C@@H]2c2ccccc2)cc1 | 5 | 5 | [0.12005976 0.46562503 0.24087776 0.57578127] | [0.11272979 0.42890626 0.88313423 0.73398444] | 13C NMR | 150 MHz | CDCl3 | 156.9 (J = 234 Hz), 141.89 (J = 1.5 Hz), 141.3, 129.1, 127.9, 126.4, 115.97 (J = 22.5 Hz), 113.7 (J = 7.5 Hz), 83.4, 76.0, 62.4 | null | [(156.9, None, 234.0), (141.89, None, 1.5), (141.3, None, None), (129.1, None, None), (127.9, None, None), (126.4, None, None), (115.97, None, 22.5), (113.7, None, 7.5), (83.4, None, None), (76.0, None, None), (62.4, None, None)] | 15 | 11 | 11 |
10.1039_c8cc06223d | Cc1ccc(N2COC[C@@H]2c2ccccc2)cc1C | 7 | 7 | [0.12840074 0.58046877 0.28637409 0.68984377] | [0.11374082 0.46171878 0.88363977 0.79921877] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.32 (m, 4H), 7.27-7.25 (m, 1H), 6.92 (d, J = 8.4 Hz, 1H), 6.31 (d, J = 1.8 Hz, 1H), 6.24 (dd, J = 7.8, 2.4 Hz, 1H), 5.30 (d, J = 1.8 Hz, 1H), 5.98 (d, J = 2.4 Hz, 1H), 4.66 (dd, J = 7.2, 4.8 Hz, 1H), 4.38 (dd, J = 8.4, 7.2 Hz, 1H), 3.95 (dd, J = 8.4, 4.2 Hz, 1H), 2.16 (s, 3H), 2.13 (s, 3H) | null | [('m', [], '4H', 7.36, 7.32), ('m', [], '1H', 7.27, 7.25), ('d', ['8.4Hz'], '1H', 6.92, 6.92), ('d', ['1.8Hz'], '1H', 6.31, 6.31), ('dd', ['7.8Hz', '2.4Hz'], '1H', 6.24, 6.24), ('d', ['1.8Hz'], '1H', 5.3, 5.3), ('d', ['2.4Hz'], '1H', 5.98, 5.98), ('dd', ['7.2Hz', '4.8Hz'], '1H', 4.66, 4.66), ('dd', ['8.4Hz', '7.2Hz'], ... | 19 | 11 | 19 |
10.1039_c8cc06223d | Cc1ccc(N2COC[C@@H]2c2ccccc2)cc1C | 7 | 7 | [0.12840074 0.58046877 0.28637409 0.68984377] | [0.11374082 0.46171878 0.88363977 0.79921877] | 13C NMR | 150 MHz | CDCl3 | 143.6, 141.9, 137.6, 130.4, 129.0, 127.6, 126.4, 126.0, 114.5, 110.6, 83.3, 75.9, 62.0, 20.4, 18.9 | null | [(143.6, None, None), (141.9, None, None), (137.6, None, None), (130.4, None, None), (129.0, None, None), (127.6, None, None), (126.4, None, None), (126.0, None, None), (114.5, None, None), (110.6, None, None), (83.3, None, None), (75.9, None, None), (62.0, None, None), (20.4, None, None), (18.9, None, None)] | 17 | 15 | 15 |
10.1039_c8cc06223d | Clc1ccccc1C1COCN1c1ccccc1 | 8 | 8 | [0.12764248 0.64218752 0.24972427 0.72890627] | [0.26994486 0.61328129 0.8826287 0.73203131] | 1H NMR | 600 MHz | CDCl3 | 7.42 (dd, J = 7.8, 1.8 Hz, 1H), 7.37 (dd, J = 7.2, 1.8 Hz, 1H), 7.24-7.19 (m, 4H), 6.77 (t, J = 7.8 Hz, 1H), 6.43 (d, J = 8.4 Hz, 2H), 5.34 (d, J = 1.8 Hz, 1H), 5.10 (dd, J = 7.2, 3.0 Hz, 1H), 5.01 (d, J = 2.4 Hz, 1H), 4.47 (dd, J = 9.0, 7.0 Hz, 1H), 4.05 (dd, J = 8.4, 3.0 Hz, 1H) | null | [('dd', ['7.8Hz', '1.8Hz'], '1H', 7.42, 7.42), ('dd', ['7.2Hz', '1.8Hz'], '1H', 7.37, 7.37), ('m', [], '4H', 7.24, 7.19), ('t', ['7.8Hz'], '1H', 6.77, 6.77), ('d', ['8.4Hz'], '2H', 6.43, 6.43), ('d', ['1.8Hz'], '1H', 5.34, 5.34), ('dd', ['7.2Hz', '3.0Hz'], '1H', 5.1, 5.1), ('d', ['2.4Hz'], '1H', 5.01, 5.01), ('dd', ['9... | 14 | 10 | 14 |
10.1039_c8cc06223d | Clc1ccccc1C1COCN1c1ccccc1 | 8 | 8 | [0.12764248 0.64218752 0.24972427 0.72890627] | [0.26994486 0.61328129 0.8826287 0.73203131] | 13C NMR | 150 MHz | CDCl3 | 144.7, 138.6, 132.4, 129.8, 129.6, 128.9, 127.9, 127.4, 118.1, 112.9, 82.7, 74.5, 59.2 | null | [(144.7, None, None), (138.6, None, None), (132.4, None, None), (129.8, None, None), (129.6, None, None), (128.9, None, None), (127.9, None, None), (127.4, None, None), (118.1, None, None), (112.9, None, None), (82.7, None, None), (74.5, None, None), (59.2, None, None)] | 15 | 13 | 13 |
10.1039_c8cc06223d | O(c1cccc(C2COCN2c2ccccc2)c1)C | 9 | 9 | [0.12840074 0.13632813 0.30078127 0.22421875] | [0.31847429 0.09375001 0.88363977 0.23925783] | 1H NMR | 600 MHz | CDCl3 | 7.28-7.25 (m, 1H), 7.19-7.16 (m, 2H), 6.95 (d, J = 7.8 Hz, 1H), 6.90 (s, 1H), 6.82 (dd, J = 8.4, 1.8 Hz, 1H), 6.74 (t, J = 7.8 Hz, 1H), 6.49 (d, J = 7.8 Hz, 2H), 5.31 (d, J = 2.4 Hz, 1H), 5.01 (d, J = 2.4 Hz, 1H), 4.66 (dd, J = 6.6, 4.2 Hz, 1H), 4.40 (dd, J = 8.4, 6.6 Hz, 1H), 3.98 (dd, J = 8.4, 4.2 Hz, 1H), 3.79 (s, 3... | null | [('m', [], '1H', 7.28, 7.25), ('m', [], '2H', 7.19, 7.16), ('d', ['7.8Hz'], '1H', 6.95, 6.95), ('s', [], '1H', 6.9, 6.9), ('dd', ['8.4Hz', '1.8Hz'], '1H', 6.82, 6.82), ('t', ['7.8Hz'], '1H', 6.74, 6.74), ('d', ['7.8Hz'], '2H', 6.49, 6.49), ('d', ['2.4Hz'], '1H', 5.31, 5.31), ('d', ['2.4Hz'], '1H', 5.01, 5.01), ('dd', [... | 17 | 11 | 17 |
10.1039_c8cc06223d | O(c1cccc(C2COCN2c2ccccc2)c1)C | 9 | 9 | [0.12840074 0.13632813 0.30078127 0.22421875] | [0.31847429 0.09375001 0.88363977 0.23925783] | 13C NMR | 150 MHz | CDCl3 | 160.3, 145.3, 143.5, 130.1, 129.4, 118.7, 117.9, 113.0, 112.9, 112.1, 83.0, 75.8, 61.9, 55.4 | null | [(160.3, None, None), (145.3, None, None), (143.5, None, None), (130.1, None, None), (129.4, None, None), (118.7, None, None), (117.9, None, None), (113.0, None, None), (112.9, None, None), (112.1, None, None), (83.0, None, None), (75.8, None, None), (61.9, None, None), (55.4, None, None)] | 16 | 14 | 14 |
10.1039_c8cc06223d | Cc1cccc(C2COCN2c2ccccc2)c1 | 9 | 9 | [0.13067556 0.37929689 0.29142923 0.46679691] | [0.31341914 0.37675784 0.8826287 0.47031252] | 1H NMR | 600 MHz | CDCl3 | 7.25 (t, J = 7.8 Hz, 1H), 7.21-7.16 (m, 4H), 7.12 (d, J = 7.2 Hz, 1H), 6.76 (t, J = 7.2 Hz, 1H), 6.51 (d, J = 7.8 Hz, 2H), 5.34 (d, J = 2.4 Hz, 1H), 5.04 (d, J = 2.4 Hz, 1H), 4.68 (dd, J = 7.2, 4.8 Hz, 1H), 4.41 (dd, J = 8.4, 6.6 Hz, 1H), 3.99 (dd, J = 8.4, 4.2 Hz, 1H), 2.36 (s, 3H) | null | [('t', ['7.8Hz'], '1H', 7.25, 7.25), ('m', [], '4H', 7.21, 7.16), ('d', ['7.2Hz'], '1H', 7.12, 7.12), ('t', ['7.2Hz'], '1H', 6.76, 6.76), ('d', ['7.8Hz'], '2H', 6.51, 6.51), ('d', ['2.4Hz'], '1H', 5.34, 5.34), ('d', ['2.4Hz'], '1H', 5.04, 5.04), ('dd', ['7.2Hz', '4.8Hz'], '1H', 4.68, 4.68), ('dd', ['8.4Hz', '6.6Hz'], '... | 17 | 11 | 17 |
10.1039_c8cc06223d | Cc1cccc(C2COCN2c2ccccc2)c1 | 9 | 9 | [0.13067556 0.37929689 0.29142923 0.46679691] | [0.31341914 0.37675784 0.8826287 0.47031252] | 13C NMR | 150 MHz | CDCl3 | 145.3, 141.7, 138.7, 129.4, 128.9, 128.6, 126.9, 123.4, 117.8, 112.9, 83.0, 76.0, 61.9, 21.7 | null | [(145.3, None, None), (141.7, None, None), (138.7, None, None), (129.4, None, None), (128.9, None, None), (128.6, None, None), (126.9, None, None), (123.4, None, None), (117.8, None, None), (112.9, None, None), (83.0, None, None), (76.0, None, None), (61.9, None, None), (21.7, None, None)] | 16 | 14 | 14 |
10.1039_c8cc06223d | O(c1ccc(C2COCN2c2ccccc2)cc1)C(C)=O | 10 | 10 | [0.13952207 0.48671877 0.30255057 0.57578127] | [0.24492189 0.45664065 0.88363977 0.57539067] | 1H NMR | 600 MHz | CDCl3 | 7.36 (d, J = 7.8 Hz, 2H), 7.18 (t, J = 7.2 Hz, 2H), 7.07 (d, J = 9.0 Hz, 2H), 6.75 (t, J = 7.2 Hz, 1H), 6.47 (d, J = 7.8 Hz, 2H), 5.31 (d, J = 2.4 Hz, 1H), 5.00 (d, J = 2.4 Hz, 1H), 4.69 (dd, J = 6.6, 4.2 Hz, 1H), 4.38 (dd, J = 8.4, 6.6 Hz, 1H), 3.97 (dd, J = 8.4, 4.2 Hz, 1H), 2.29 (s, 3H) | null | [('d', ['7.8Hz'], '2H', 7.36, 7.36), ('t', ['7.2Hz'], '2H', 7.18, 7.18), ('d', ['9.0Hz'], '2H', 7.07, 7.07), ('t', ['7.2Hz'], '1H', 6.75, 6.75), ('d', ['7.8Hz'], '2H', 6.47, 6.47), ('d', ['2.4Hz'], '1H', 5.31, 5.31), ('d', ['2.4Hz'], '1H', 5.0, 5.0), ('dd', ['6.6Hz', '4.2Hz'], '1H', 4.69, 4.69), ('dd', ['8.4Hz', '6.6Hz... | 17 | 9 | 17 |
10.1039_c8cc06223d | O(c1ccc(C2COCN2c2ccccc2)cc1)C(C)=O | 10 | 10 | [0.13952207 0.48671877 0.30255057 0.57578127] | [0.24492189 0.45664065 0.88363977 0.57539067] | 13C NMR | 150 MHz | CDCl3 | 169.7, 150.2, 145.1, 139.9, 129.5, 127.4, 122.1, 118.0, 113.0, 83.0, 75.8, 61.4, 21.4 | null | [(169.7, None, None), (150.2, None, None), (145.1, None, None), (139.9, None, None), (129.5, None, None), (127.4, None, None), (122.1, None, None), (118.0, None, None), (113.0, None, None), (83.0, None, None), (75.8, None, None), (61.4, None, None), (21.4, None, None)] | 17 | 13 | 13 |
10.1039_c8cc06223d | Fc1ccc(C2COCN2c2ccccc2)cc1 | 11 | 11 | [0.12991728 0.48437504 0.27247243 0.57343755] | [0.11374082 0.45078127 0.88363977 0.70078131] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.34 (m, 2H), 7.21 (t, J = 7.8 Hz, 2H), 7.06 (t, J = 9.0 Hz, 2H), 6.78 (t, J = 7.2 Hz, 1H), 6.49 (d, J = 8.4 Hz, 2H), 5.35 (d, J = 2.4 Hz, 1H), 5.03 (d, J = 2.4 Hz, 1H), 4.71 (dd, J = 7.2, 4.2 Hz, 1H), 4.41 (dd, J = 8.4, 7.2 Hz, 1H), 3.98 (dd, J = 8.4, 4.2 Hz, 1H) | null | [('m', [], '2H', 7.36, 7.34), ('t', ['7.8Hz'], '2H', 7.21, 7.21), ('t', ['9.0Hz'], '2H', 7.06, 7.06), ('t', ['7.2Hz'], '1H', 6.78, 6.78), ('d', ['8.4Hz'], '2H', 6.49, 6.49), ('d', ['2.4Hz'], '1H', 5.35, 5.35), ('d', ['2.4Hz'], '1H', 5.03, 5.03), ('dd', ['7.2Hz', '4.2Hz'], '1H', 4.71, 4.71), ('dd', ['8.4Hz', '7.2Hz'], '... | 14 | 8 | 14 |
10.1039_c8cc06223d | Fc1ccc(C2COCN2c2ccccc2)cc1 | 11 | 11 | [0.12991728 0.48437504 0.27247243 0.57343755] | [0.11374082 0.45078127 0.88363977 0.70078131] | 13C NMR | 150 MHz | CDCl3 | 163.2 (d, J = 224.5 Hz), 145.0, 137.4 (d, J = 3.0 Hz), 129.5, 127.9 (d, J = 9.0 Hz), 118.0, 116.0 (d, J = 21.0 Hz), 112.9, 82.9, 75.9, 61.2 | null | [(163.2, 'd', 224.5), (145.0, None, None), (137.4, 'd', 3.0), (129.5, None, None), (127.9, 'd', 9.0), (118.0, None, None), (116.0, 'd', 21.0), (112.9, None, None), (82.9, None, None), (75.9, None, None), (61.2, None, None)] | 15 | 11 | 11 |
10.1039_c8cc06223d | Fc1ccc(C2COCN2c2ccc(Cl)cc2)cc1 | 12 | 12 | [0.12056526 0.42226564 0.26514248 0.53320316] | [0.11525736 0.39218752 0.88363977 0.64140628] | 1H NMR | 600 MHz | CDCl3 | 7.30-7.27 (m, 2H), 7.12 (d, J = 9.0 Hz, 2H), 7.03 (t, J = 8.4 Hz, 2H), 6.36 (d, J = 9.0 Hz, 2H), 5.28 (d, J = 2.4 Hz, 1H), 4.96 (d, J = 2.4 Hz, 1H), 4.64 (dd, J = 6.6, 4.2 Hz, 1H), 4.40 (dd, J = 8.4, 6.6 Hz, 1H), 3.94 (dd, J = 9.0, 4.8 Hz, 1H) | null | [('m', [], '2H', 7.3, 7.27), ('d', ['9.0Hz'], '2H', 7.12, 7.12), ('t', ['8.4Hz'], '2H', 7.03, 7.03), ('d', ['9.0Hz'], '2H', 6.36, 6.36), ('d', ['2.4Hz'], '1H', 5.28, 5.28), ('d', ['2.4Hz'], '1H', 4.96, 4.96), ('dd', ['6.6Hz', '4.2Hz'], '1H', 4.64, 4.64), ('dd', ['8.4Hz', '6.6Hz'], '1H', 4.4, 4.4), ('dd', ['9.0Hz', '4.8... | 13 | 7 | 13 |
10.1039_c8cc06223d | Fc1ccc(C2COCN2c2ccc(Cl)cc2)cc1 | 12 | 12 | [0.12056526 0.42226564 0.26514248 0.53320316] | [0.11525736 0.39218752 0.88363977 0.64140628] | 13C NMR | 150 MHz | CDCl3 | 163.3 (d, J = 244.5 Hz), 143.5, 136.8 (d, J = 3.0 Hz), 129.3, 127.9 (d, J = 127.0 Hz), 123.0, 116.1 (d, J = 21.0 Hz), 114.0, 82.9, 75.9, 61.3 | null | [(163.3, 'd', 244.5), (143.5, None, None), (136.8, 'd', 3.0), (129.3, None, None), (127.9, 'd', 127.0), (123.0, None, None), (116.1, 'd', 21.0), (114.0, None, None), (82.9, None, None), (75.9, None, None), (61.3, None, None)] | 15 | 11 | 11 |
10.1039_c8cc06223d | O(c1ccc(C2COCN2c2ccc(C)cc2)cc1)C(C)=O | 12 | 12 | [0.12814799 0.71250006 0.2982537 0.82187506] | [0.31417742 0.67500005 0.8826287 0.82031258] | 1H NMR | 600 MHz | CDCl3 | 7.37 (d, J = 8.4 Hz, 2H), 7.06 (d, J = 8.4 Hz, 2H), 7.00 (d, J = 8.4 Hz, 2H), 6.40 (d, J = 8.4 Hz, 2H), 5.30 (d, J = 2.4 Hz, 1H), 4.97 (d, J = 2.4 Hz, 1H), 4.66 (dd, J = 7.2, 4.8 Hz, 1H), 4.38 (dd, J = 8.4, 6.6 Hz, 1H), 3.96 (dd, J = 8.4, 4.2 Hz, 1H), 2.29 (s, 3H), 2.22 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.37, 7.37), ('d', ['8.4Hz'], '2H', 7.06, 7.06), ('d', ['8.4Hz'], '2H', 7.0, 7.0), ('d', ['8.4Hz'], '2H', 6.4, 6.4), ('d', ['2.4Hz'], '1H', 5.3, 5.3), ('d', ['2.4Hz'], '1H', 4.97, 4.97), ('dd', ['7.2Hz', '4.8Hz'], '1H', 4.66, 4.66), ('dd', ['8.4Hz', '6.6Hz'], '1H', 4.38, 4.38), ('dd', ['8.4Hz', ... | 19 | 9 | 19 |
10.1039_c8cc06223d | O(c1ccc(C2COCN2c2ccc(C)cc2)cc1)C(C)=O | 12 | 12 | [0.12814799 0.71250006 0.2982537 0.82187506] | [0.31417742 0.67500005 0.8826287 0.82031258] | 13C NMR | 150 MHz | CDCl3 | 169.7, 150.1, 143.1, 139.3, 130.0, 127.4, 127.3, 122.1, 113.1, 83.3, 75.8, 61.6, 21.4, 20.5 | null | [(169.7, None, None), (150.1, None, None), (143.1, None, None), (139.3, None, None), (130.0, None, None), (127.4, None, None), (127.3, None, None), (122.1, None, None), (113.1, None, None), (83.3, None, None), (75.8, None, None), (61.6, None, None), (21.4, None, None), (20.5, None, None)] | 18 | 14 | 14 |
10.1039_c8cc06223d | CCc1cccc(N2COCC2c2ccc(F)cc2)c1 | 13 | 13 | [0.11829045 0.20234376 0.25882354 0.30468752] | [0.2851103 0.16953125 0.8826287 0.33984379] | 1H NMR | 600 MHz | CDCl3 | 7.34-7.31 (m, 2H), 7.09 (t, J = 7.8 Hz, 1H), 7.03 (t, J = 9.0 Hz, 2H), 6.62 (d, J = 7.2 Hz, 1H), 6.30-6.27 (m, 2H), 5.32 (d, J = 1.2 Hz, 1H), 5.00 (d, J = 2.4 Hz, 1H), 4.68 (dd, J = 7.2, 4.2 Hz, 1H), 4.37 (dd, J = 8.4, 6.6 Hz, 1H), 3.95 (dd, J = 8.4, 4.2 Hz, 1H), 2.56 (q, J = 7.2 Hz, 2H), 1.17 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.34, 7.31), ('t', ['7.8Hz'], '1H', 7.09, 7.09), ('t', ['9.0Hz'], '2H', 7.03, 7.03), ('d', ['7.2Hz'], '1H', 6.62, 6.62), ('m', [], '2H', 6.3, 6.27), ('d', ['1.2Hz'], '1H', 5.32, 5.32), ('d', ['2.4Hz'], '1H', 5.0, 5.0), ('dd', ['7.2Hz', '4.2Hz'], '1H', 4.68, 4.68), ('dd', ['8.4Hz', '6.6Hz'], '1H', 4.37,... | 18 | 11 | 18 |
10.1021_acs.orglett.3c02507 | O(C)C(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.43191387 0.12832032 0.56391821 0.21347657] | [0.1474693 0.26328127 0.84781045 0.41562502] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.48 (m, 2H), 7.33-7.30 (m, 2H), 7.24-7.21 (m, 1H), 7.17-7.06 (m, 8H), 6.87-6.85 (m, 2H), 5.09 (s, 1H), 3.31 (s, 3H), 2.00 (s, 2H) | null | [('m', [], '2H', 7.51, 7.48), ('m', [], '2H', 7.33, 7.3), ('m', [], '1H', 7.24, 7.21), ('m', [], '8H', 7.17, 7.06), ('m', [], '2H', 6.87, 6.85), ('s', [], '1H', 5.09, 5.09), ('s', [], '3H', 3.31, 3.31), ('s', [], '2H', 2.0, 2.0)] | 21 | 9 | 21 |
10.1021_acs.orglett.3c02507 | O(C)C(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.43191387 0.12832032 0.56391821 0.21347657] | [0.1474693 0.26328127 0.84781045 0.41562502] | 13C NMR | 151 MHz | CDCl3 | 147.0, 145.6, 136.9, 128.9, 128.0, 127.8, 127.7, 127.6, 127.4, 127.1, 126.5, 126.4, 87.4, 65.3, 56.6 | null | [(147.0, None, None), (145.6, None, None), (136.9, None, None), (128.9, None, None), (128.0, None, None), (127.8, None, None), (127.7, None, None), (127.6, None, None), (127.4, None, None), (127.1, None, None), (126.5, None, None), (126.4, None, None), (87.4, None, None), (65.3, None, None), (56.6, None, None)] | 21 | 11 | 15 |
10.1021_acs.orglett.3c02507 | O(C)c1ccc(C(OC)C(N)(c2ccccc2)c2ccccc2)cc1 | 5 | 5 | [0.40761179 0.65390631 0.58932493 0.74453126] | [0.14802163 0.80156253 0.84836274 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.47 (m, 2H), 7.34-7.29 (m, 2H), 7.25-7.21 (m, 1H), 7.16-7.06 (m, 5H), 6.79-6.75 (m, 2H), 6.68-6.64 (m, 2H), 5.04 (s, 1H), 3.75 (s, 3H), 3.30 (s, 3H), 1.83 (s, 2H) | null | [('m', [], '2H', 7.49, 7.47), ('m', [], '2H', 7.34, 7.29), ('m', [], '1H', 7.25, 7.21), ('m', [], '5H', 7.16, 7.06), ('m', [], '2H', 6.79, 6.75), ('m', [], '2H', 6.68, 6.64), ('s', [], '1H', 5.04, 5.04), ('s', [], '3H', 3.75, 3.75), ('s', [], '3H', 3.3, 3.3), ('s', [], '2H', 1.83, 1.83)] | 23 | 9 | 23 |
10.1021_acs.orglett.3c02507 | O(C)c1ccc(C(OC)C(N)(c2ccccc2)c2ccccc2)cc1 | 5 | 5 | [0.40761179 0.65390631 0.58932493 0.74453126] | [0.14802163 0.80156253 0.84836274 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 159.1, 147.0, 145.9, 130.0, 128.9, 128.1, 127.9, 127.8, 127.2, 126.5, 126.4, 112.9, 87.0, 65.3, 56.5, 55.3 | null | [(159.1, None, None), (147.0, None, None), (145.9, None, None), (130.0, None, None), (128.9, None, None), (128.1, None, None), (127.9, None, None), (127.8, None, None), (127.2, None, None), (126.5, None, None), (126.4, None, None), (112.9, None, None), (87.0, None, None), (65.3, None, None), (56.5, None, None), (55.3, ... | 22 | 12 | 16 |
10.1021_acs.orglett.3c02507 | COC(c1ccc2ccccc2c1)C(N)(c1ccccc1)c1ccccc1 | 6 | 6 | [0.41203035 0.3667969 0.58435402 0.45195315] | [0.1474693 0.50156252 0.84781045 0.65390631] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 9.5 Hz, 1H), 7.67 (d, J = 6.0 Hz, 1H), 7.54-7.50 (m, 3H), 7.42-7.40 (m, 3H), 7.34-7.30 (m, 2H), 7.26-7.21 (m, 1H), 7.08 (s, 5H), 6.85 (d, J = 8.5 Hz, 1H), 5.24 (s, 1H), 3.34 (s, 3H), 1.92 (s, 2H) | null | [('d', ['9.5Hz'], '1H', 7.74, 7.74), ('d', ['6.0Hz'], '1H', 7.67, 7.67), ('m', [], '3H', 7.54, 7.5), ('m', [], '3H', 7.42, 7.4), ('m', [], '2H', 7.34, 7.3), ('m', [], '1H', 7.26, 7.21), ('s', [], '5H', 7.08, 7.08), ('d', ['8.5Hz'], '1H', 6.85, 6.85), ('s', [], '1H', 5.24, 5.24), ('s', [], '3H', 3.34, 3.34), ('s', [], '... | 23 | 13 | 23 |
10.1021_acs.orglett.3c02507 | COC(c1ccc2ccccc2c1)C(N)(c1ccccc1)c1ccccc1 | 6 | 6 | [0.41203035 0.3667969 0.58435402 0.45195315] | [0.1474693 0.50156252 0.84781045 0.65390631] | 13C NMR | 101 MHz | CDCl3 | 146.8, 145.7, 134.8, 133.0, 132.8, 128.2, 128.1 (2C), 127.9, 127.8, 127.6, 127.2, 126.9, 126.8, 126.6, 126.5, 125.9 (2C), 87.6, 65.4, 56.8 | null | [(146.8, None, None), (145.7, None, None), (134.8, None, None), (133.0, None, None), (132.8, None, None), (128.2, None, None), (128.1, None, None), (127.9, None, None), (127.8, None, None), (127.6, None, None), (127.2, None, None), (126.9, None, None), (126.8, None, None), (126.6, None, None), (126.5, None, None), (125... | 25 | 17 | 19 |
10.1021_acs.orglett.3c02507 | C(OCc1ccccc1)(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.43191387 0.09770508 0.56336592 0.18320313] | [0.14691699 0.23359376 0.84725811 0.38515626] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.45 (m, 2H), 7.32-7.25 (m, 5H), 7.23-7.21 (m, 3H), 7.19-7.05 (m, 8H), 6.95-6.93 (m, 2H), 5.31 (s, 1H), 4.46 (s, 2H), 1.99 (s, 2H) | null | [('m', [], '2H', 7.48, 7.45), ('m', [], '5H', 7.32, 7.25), ('m', [], '3H', 7.23, 7.21), ('m', [], '8H', 7.19, 7.05), ('m', [], '2H', 6.95, 6.93), ('s', [], '1H', 5.31, 5.31), ('s', [], '2H', 4.46, 4.46), ('s', [], '2H', 1.99, 1.99)] | 25 | 12 | 25 |
10.1021_acs.orglett.3c02507 | C(OCc1ccccc1)(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.43191387 0.09770508 0.56336592 0.18320313] | [0.14691699 0.23359376 0.84725811 0.38515626] | 13C NMR | 101 MHz | CDCl3 | 146.7, 145.7, 137.9, 137.1, 129.1, 128.4, 128.2, 128.1, 127.7 (2C), 127.5, 127.2, 126.5, 126.4, 85.3, 70.7, 65.4 | null | [(146.7, None, None), (145.7, None, None), (137.9, None, None), (137.1, None, None), (129.1, None, None), (128.4, None, None), (128.2, None, None), (128.1, None, None), (127.7, None, None), (127.5, None, None), (127.2, None, None), (126.5, None, None), (126.4, None, None), (85.3, None, None), (70.7, None, None), (65.4,... | 27 | 15 | 16 |
10.1021_acs.orglett.3c02507 | C(O[Si](C)(C)C(C)(C)C)(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.43412313 0.61679693 0.56170895 0.70195315] | [0.14691699 0.75117192 0.84836274 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.68-7.66 (m, 2H), 7.36-7.25 (m, 5H), 7.21-7.11 (m, 6H), 7.03-7.00 (m, 2H), 5.63 (s, 1H), 1.95 (s, 2H), 0.79 (s, 9H), 0.06 (s, 3H),-0.37 (s, 3H) | null | [('m', [], '2H', 7.68, 7.66), ('m', [], '5H', 7.36, 7.25), ('m', [], '6H', 7.21, 7.11), ('m', [], '2H', 7.03, 7.0), ('s', [], '1H', 5.63, 5.63), ('s', [], '2H', 1.95, 1.95), ('s', [], '9H', 0.79, 0.79), ('s', [], '3H', 0.06, 0.06), ('s', [], '3H', -0.37, -0.37)] | 33 | 10 | 33 |
10.1021_acs.orglett.3c02507 | C(O[Si](C)(C)C(C)(C)C)(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.43412313 0.61679693 0.56170895 0.70195315] | [0.14691699 0.75117192 0.84836274 0.90468751] | 13C NMR | 101 MHz | CDCl3 | 145.8, 145.5, 140.2, 129.0, 128.3, 127.7, 127.5 (2C), 127.4, 127.1, 126.5, 126.4, 80.4, 65.9, 25.9, 18.1,-3.9,-5.1 | null | [(145.8, None, None), (145.5, None, None), (140.2, None, None), (129.0, None, None), (128.3, None, None), (127.7, None, None), (127.5, None, None), (127.4, None, None), (127.1, None, None), (126.5, None, None), (126.4, None, None), (80.4, None, None), (65.9, None, None), (25.9, None, None), (18.1, None, None), (-3.9, N... | 26 | 13 | 17 |
10.1021_acs.orglett.3c02507 | C(F)(F)(F)c1ccc(C(O[Si](C)(C)C(C)(C)C)C(N)(c2ccccc2)c2ccccc2)cc1 | 8 | 8 | [0.41368732 0.32695315 0.58380173 0.41757815] | [0.14802163 0.47343753 0.85057205 0.79375003] | 1H NMR | 400 MHz | CDCl3 | 7.59 (d, J = 7.3 Hz, 2H), 7.34-7.28 (m, 4H), 7.24-7.22 (m, 3H), 7.15-7.07 (m, 5H), 5.60 (s, 1H), 1.88 (s, 2H), 0.73 (s, 9H), 0.00 (s, 3H),-0.43 (s, 3H) | null | [('d', ['7.3Hz'], '2H', 7.59, 7.59), ('m', [], '4H', 7.34, 7.28), ('m', [], '3H', 7.24, 7.22), ('m', [], '5H', 7.15, 7.07), ('s', [], '1H', 5.6, 5.6), ('s', [], '2H', 1.88, 1.88), ('s', [], '9H', 0.73, 0.73), ('s', [], '3H', 0.0, 0.0), ('s', [], '3H', -0.43, -0.43)] | 32 | 9 | 32 |
10.1021_acs.orglett.3c02507 | C(F)(F)(F)c1ccc(C(O[Si](C)(C)C(C)(C)C)C(N)(c2ccccc2)c2ccccc2)cc1 | 8 | 8 | [0.41368732 0.32695315 0.58380173 0.41757815] | [0.14802163 0.47343753 0.85057205 0.79375003] | 13C NMR | 101 MHz | CDCl3 | 145.6, 145.1, 144.7, 130.1 (q, J = 32.3 Hz), 129.3, 128.4 (q, J = 272.7 Hz), 128.2, 127.9, 127.7, 127.4, 126.7, 124.0 (q, J = 4.0 Hz), 80.0, 65.9, 25.8, 18.1,-3.8,-5.1 | null | [(145.6, None, None), (145.1, None, None), (144.7, None, None), (130.1, 'q', 32.3), (129.3, None, None), (128.4, 'q', 272.7), (128.2, None, None), (127.9, None, None), (127.7, None, None), (127.4, None, None), (126.7, None, None), (124.0, 'q', 4.0), (80.0, None, None), (65.9, None, None), (25.8, None, None), (18.1, Non... | 27 | 14 | 18 |
10.1021_acs.orglett.3c02507 | C(F)(F)(F)c1ccc(C(O[Si](C)(C)C(C)(C)C)C(N)(c2ccccc2)c2ccccc2)cc1 | 8 | 8 | [0.41368732 0.32695315 0.58380173 0.41757815] | [0.14802163 0.47343753 0.85057205 0.79375003] | 19F NMR | 376 MHz | CDCl3 | -62.36 | null | [(-62.36, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c02507 | C(O[Si](C)(C)C(C)(C)C)(c1cccs1)C(N)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.43246616 0.0975586 0.56336592 0.18154298] | [0.1474693 0.23320314 0.84836274 0.38632815] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 7.9 Hz, 2H), 7.53 (d, J = 8.1 Hz, 2H), 7.42 (t, J = 7.7 Hz, 2H), 7.35-7.28 (m, 3H), 7.23-7.20 (m, 2H), 6.90-6.88 (m, 2H), 5.99 (s, 1H), 2.23 (s, 2H), 0.83 (s, 9H),-0.00 (s, 3H),-0.20 (s, 3H) | null | [('d', ['7.9Hz'], '2H', 7.79, 7.79), ('d', ['8.1Hz'], '2H', 7.53, 7.53), ('t', ['7.7Hz'], '2H', 7.42, 7.42), ('m', [], '3H', 7.35, 7.28), ('m', [], '2H', 7.23, 7.2), ('m', [], '2H', 6.9, 6.88), ('s', [], '1H', 5.99, 5.99), ('s', [], '2H', 2.23, 2.23), ('s', [], '9H', 0.83, 0.83), ('s', [], '3H', -0.0, -0.0), ('s', [], ... | 31 | 10 | 31 |
10.1021_acs.orglett.3c02507 | C(O[Si](C)(C)C(C)(C)C)(c1cccs1)C(N)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.43246616 0.0975586 0.56336592 0.18154298] | [0.1474693 0.23320314 0.84836274 0.38632815] | 13C NMR | 101 MHz | CDCl3 | 146.1, 145.2, 144.0, 127.9, 127.8, 127.2, 127.0, 126.5 (2C), 125.4 (2C), 77.4, 65.6, 25.8, 18.1,-4.7,-5.4 | null | [(146.1, None, None), (145.2, None, None), (144.0, None, None), (127.9, None, None), (127.8, None, None), (127.2, None, None), (127.0, None, None), (126.5, None, None), (125.4, None, None), (77.4, None, None), (65.6, None, None), (25.8, None, None), (18.1, None, None), (-4.7, None, None), (-5.4, None, None)] | 24 | 13 | 15 |
10.1021_acs.orglett.3c02507 | C(O[Si](C)(C)C(C)(C)C)(c1ccco1)C(N)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.43412313 0.63593754 0.56226124 0.71875007] | [0.14857395 0.77109381 0.84891508 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.58 (m, 2H), 7.35-7.33 (m, 2H), 7.30-7.24 (m, 3H), 7.20-7.14 (m, 3H), 7.10-7.05 (m, 1H), 6.15 (dd, J = 3.3, 1.9 Hz, 1H), 5.97 (d, J = 4.0 Hz, 1H), 5.59 (s, 1H), 2.21 (s, 2H), 0.71 (s, 9H),-0.12 (s, 3H),-0.33 (s, 3H) | null | [('m', [], '2H', 7.6, 7.58), ('m', [], '2H', 7.35, 7.33), ('m', [], '3H', 7.3, 7.24), ('m', [], '3H', 7.2, 7.14), ('m', [], '1H', 7.1, 7.05), ('dd', ['3.3Hz', '1.9Hz'], '1H', 6.15, 6.15), ('d', ['4.0Hz'], '1H', 5.97, 5.97), ('s', [], '1H', 5.59, 5.59), ('s', [], '2H', 2.21, 2.21), ('s', [], '9H', 0.71, 0.71), ('s', [],... | 31 | 10 | 31 |
10.1021_acs.orglett.3c02507 | C(O[Si](C)(C)C(C)(C)C)(c1ccco1)C(N)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.43412313 0.63593754 0.56226124 0.71875007] | [0.14857395 0.77109381 0.84891508 0.89609381] | 13C NMR | 101 MHz | CDCl3 | 154.2, 146.4, 145.3, 141.5, 127.8 (2C), 127.6, 126.9, 126.4 (2C), 110.2, 109.4, 74.3, 65.6, 25.7, 18.1,-5.2,-5.5 | null | [(154.2, None, None), (146.4, None, None), (145.3, None, None), (141.5, None, None), (127.8, None, None), (127.6, None, None), (126.9, None, None), (126.4, None, None), (110.2, None, None), (109.4, None, None), (74.3, None, None), (65.6, None, None), (25.7, None, None), (18.1, None, None), (-5.2, None, None), (-5.5, No... | 24 | 13 | 16 |
10.1021_acs.orglett.3c02507 | O(C)C(c1cccnc1)C(N)(c1ccccc1)c1ccccc1 | 10 | 10 | [0.43136153 0.35468751 0.56336592 0.44531254] | [0.1474693 0.50156252 0.84836274 0.65390631] | 1H NMR | 400 MHz | CDCl3 | 8.39 (d, J = 5.0 Hz, 1H), 8.05 (s, 1H), 7.44 (d, J = 7.8 Hz, 2H), 7.32 (t, J = 7.6 Hz, 2H), 7.26-7.22 (m, 2H), 7.12-7.02 (m, 6H), 5.06 (s, 1H), 3.31 (s, 3H), 2.06 (s, 2H) | null | [('d', ['5.0Hz'], '1H', 8.39, 8.39), ('s', [], '1H', 8.05, 8.05), ('d', ['7.8Hz'], '2H', 7.44, 7.44), ('t', ['7.6Hz'], '2H', 7.32, 7.32), ('m', [], '2H', 7.26, 7.22), ('m', [], '6H', 7.12, 7.02), ('s', [], '1H', 5.06, 5.06), ('s', [], '3H', 3.31, 3.31), ('s', [], '2H', 2.06, 2.06)] | 20 | 10 | 20 |
10.1021_acs.orglett.3c02507 | O(C)C(c1cccnc1)C(N)(c1ccccc1)c1ccccc1 | 10 | 10 | [0.43136153 0.35468751 0.56336592 0.44531254] | [0.1474693 0.50156252 0.84836274 0.65390631] | 13C NMR | 101 MHz | CDCl3 | 150.3, 148.8, 147.1, 145.0, 136.4, 132.8, 128.0, 127.9, 127.7, 127.0, 126.8, 126.7, 122.4, 85.5, 65.3, 56.8 | null | [(150.3, None, None), (148.8, None, None), (147.1, None, None), (145.0, None, None), (136.4, None, None), (132.8, None, None), (128.0, None, None), (127.9, None, None), (127.7, None, None), (127.0, None, None), (126.8, None, None), (126.7, None, None), (122.4, None, None), (85.5, None, None), (65.3, None, None), (56.8,... | 20 | 12 | 16 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1OCc2ccccc21 | 11 | 11 | [0.43246616 0.09462891 0.56391821 0.18603517] | [0.14802163 0.2417969 0.84725811 0.39414065] | 1H NMR | 400 MHz | CDCl3 | 7.69-7.66 (m, 2H), 7.46-7.44 (m, 2H), 7.35-7.29 (m, 4H), 7.28-7.16 (m, 4H), 6.95-6.91 (m, 1H), 6.40-6.39 (m, 1H), 5.76 (d, J = 7.8 Hz, 1H), 5.19-5.12 (m, 2H), 1.68 (s, 2H) | null | [('m', [], '2H', 7.69, 7.66), ('m', [], '2H', 7.46, 7.44), ('m', [], '4H', 7.35, 7.29), ('m', [], '4H', 7.28, 7.16), ('m', [], '1H', 6.95, 6.91), ('m', [], '1H', 6.4, 6.39), ('d', ['7.8Hz'], '1H', 5.76, 5.76), ('m', [], '2H', 5.19, 5.12), ('s', [], '2H', 1.68, 1.68)] | 19 | 10 | 19 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1OCc2ccccc21 | 11 | 11 | [0.43246616 0.09462891 0.56391821 0.18603517] | [0.14802163 0.2417969 0.84725811 0.39414065] | 13C NMR | 101 MHz | CDCl3 | 147.2, 144.7, 141.1, 137.7, 128.4, 128.3, 128.1, 127.6, 127.1, 126.9, 126.8, 126.7, 123.7, 120.8, 88.9, 74.0, 65.5 | null | [(147.2, None, None), (144.7, None, None), (141.1, None, None), (137.7, None, None), (128.4, None, None), (128.3, None, None), (128.1, None, None), (127.6, None, None), (127.1, None, None), (126.9, None, None), (126.8, None, None), (126.7, None, None), (123.7, None, None), (120.8, None, None), (88.9, None, None), (74.0... | 21 | 13 | 17 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1OCCc2ccccc21 | 11 | 11 | [0.43191387 0.65312503 0.56391821 0.73906253] | [0.14857395 0.78828129 0.84781045 0.88671882] | 1H NMR | 400 MHz | CDCl3 | 7.64 (d, J = 7.9 Hz, 2H), 7.36 (d, J = 7.9 Hz, 2H), 7.31-7.23 (m, 4H), 7.20-7.15 (m, 2H), 7.10-7.05 (m, 2H), 6.76 (t, J = 7.4 Hz, 1H), 6.00-5.96 (m, 2H), 4.16 (dd, J = 10.7, 5.1 Hz, 1H), 3.68-3.61 (m, 1H), 2.92-2.84 (m, 1H), 2.50 (d, J = 15.7 Hz, 1H), 1.86 (s, 2H) | null | [('d', ['7.9Hz'], '2H', 7.64, 7.64), ('d', ['7.9Hz'], '2H', 7.36, 7.36), ('m', [], '4H', 7.31, 7.23), ('m', [], '2H', 7.2, 7.15), ('m', [], '2H', 7.1, 7.05), ('t', ['7.4Hz'], '1H', 6.76, 6.76), ('m', [], '2H', 6.0, 5.96), ('dd', ['10.7Hz', '5.1Hz'], '1H', 4.16, 4.16), ('m', [], '1H', 3.68, 3.61), ('m', [], '1H', 2.92, ... | 21 | 11 | 21 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1OCCc2ccccc21 | 11 | 11 | [0.43191387 0.65312503 0.56391821 0.73906253] | [0.14857395 0.78828129 0.84781045 0.88671882] | 13C NMR | 101 MHz | CDCl3 | 147.0, 145.8, 137.7, 133.8, 128.6, 128.2, 127.9, 127.8, 127.4, 127.3, 126.6 (2C), 126.3, 125.3, 81.0, 66.4, 64.3, 30.6 | null | [(147.0, None, None), (145.8, None, None), (137.7, None, None), (133.8, None, None), (128.6, None, None), (128.2, None, None), (127.9, None, None), (127.8, None, None), (127.4, None, None), (127.3, None, None), (126.6, None, None), (126.3, None, None), (125.3, None, None), (81.0, None, None), (66.4, None, None), (64.3,... | 22 | 14 | 17 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1(c2ccccc2)OCCO1 | 12 | 12 | [0.42804762 0.3824219 0.56833678 0.4714844 ] | [0.1474693 0.52968751 0.84836274 0.68125006] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J = 7.6 Hz, 4H), 7.25-7.17 (m, 8H), 7.16-7.10 (m, 3H), 3.99-3.90 (m, 2H), 3.76-3.67 (m, 2H), 2.11 (s, 2H) | null | [('d', ['7.6Hz'], '4H', 7.6, 7.6), ('m', [], '8H', 7.25, 7.17), ('m', [], '3H', 7.16, 7.1), ('m', [], '2H', 3.99, 3.9), ('m', [], '2H', 3.76, 3.67), ('s', [], '2H', 2.11, 2.11)] | 21 | 8 | 21 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1(c2ccccc2)OCCO1 | 12 | 12 | [0.42804762 0.3824219 0.56833678 0.4714844 ] | [0.1474693 0.52968751 0.84836274 0.68125006] | 13C NMR | 101 MHz | CDCl3 | 144.5, 139.5, 128.8 (2C), 127.9, 127.4, 127.1, 126.6, 113.9, 66.9, 64.6 | null | [(144.5, None, None), (139.5, None, None), (128.8, None, None), (127.9, None, None), (127.4, None, None), (127.1, None, None), (126.6, None, None), (113.9, None, None), (66.9, None, None), (64.6, None, None)] | 22 | 11 | 10 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1(c2ccc(Br)cc2)OCCO1 | 13 | 13 | [0.41203035 0.09794922 0.58324939 0.18291017] | [0.1474693 0.23359376 0.84891508 0.38515626] | 1H NMR | 600 MHz | CDCl3 | 7.58-7.55 (m, 4H), 7.24-7.17 (m, 8H), 7.05 (d, J = 8.6 Hz, 2H), 3.96-3.93 (m, 2H), 3.70-3.68 (m, 2H), 2.05 (s, 2H) | null | [('m', [], '4H', 7.58, 7.55), ('m', [], '8H', 7.24, 7.17), ('d', ['8.6Hz'], '2H', 7.05, 7.05), ('m', [], '2H', 3.96, 3.93), ('m', [], '2H', 3.7, 3.68), ('s', [], '2H', 2.05, 2.05)] | 20 | 7 | 20 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1(c2ccc(Br)cc2)OCCO1 | 13 | 13 | [0.41203035 0.09794922 0.58324939 0.18291017] | [0.1474693 0.23359376 0.84891508 0.38515626] | 13C NMR | 151 MHz | CDCl3 | 144.3, 138.8, 130.6, 130.2, 128.8, 127.5, 126.8, 122.3, 113.6, 66.9, 64.6 | null | [(144.3, None, None), (138.8, None, None), (130.6, None, None), (130.2, None, None), (128.8, None, None), (127.5, None, None), (126.8, None, None), (122.3, None, None), (113.6, None, None), (66.9, None, None), (64.6, None, None)] | 22 | 11 | 11 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1CCCO1 | 13 | 13 | [0.43246616 0.59140627 0.56336592 0.67109379] | [0.1474693 0.72421881 0.84836274 0.84921881] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 7.9 Hz, 2H), 7.36 (d, J = 7.8 Hz, 2H), 7.30-7.25 (m, 4H), 7.20-7.16 (m, 2H), 4.81 (t, J = 7.2 Hz, 1H), 3.92-3.89 (m, 2H), 1.87 (s, 2H), 1.83-1.72 (m, 3H), 1.58-1.50 (m, 1H) | null | [('d', ['7.9Hz'], '2H', 7.48, 7.48), ('d', ['7.8Hz'], '2H', 7.36, 7.36), ('m', [], '4H', 7.3, 7.25), ('m', [], '2H', 7.2, 7.16), ('t', ['7.2Hz'], '1H', 4.81, 4.81), ('m', [], '2H', 3.92, 3.89), ('s', [], '2H', 1.87, 1.87), ('m', [], '3H', 1.83, 1.72), ('m', [], '1H', 1.58, 1.5)] | 19 | 8 | 19 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1CCCO1 | 13 | 13 | [0.43246616 0.59140627 0.56336592 0.67109379] | [0.1474693 0.72421881 0.84836274 0.84921881] | 13C NMR | 101 MHz | CDCl3 | 149.0, 146.6, 128.2, 128.1, 127.5, 126.8, 126.6, 126.4, 83.7, 69.7, 63.6, 27.7, 26.3 | null | [(149.0, None, None), (146.6, None, None), (128.2, None, None), (128.1, None, None), (127.5, None, None), (126.8, None, None), (126.6, None, None), (126.4, None, None), (83.7, None, None), (69.7, None, None), (63.6, None, None), (27.7, None, None), (26.3, None, None)] | 17 | 9 | 13 |
10.1021_acs.orglett.3c02507 | COCC(OC)C(N)(c1ccccc1)c1ccccc1 | 14 | 14 | [0.43191387 0.2203125 0.56447055 0.29921876] | [0.14691699 0.35390626 0.84836274 0.47890626] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.43 (m, 2H), 7.38-7.35 (m, 2H), 7.31-7.25 (m, 4H), 7.21-7.16 (m, 2H), 4.16 (dd, J = 5.0, 2.4 Hz, 1H), 3.60 (dd, J = 10.6, 2.4 Hz, 1H), 3.46 (s, 3H), 3.30 (dd, J = 10.6, 5.0 Hz, 1H), 3.20 (s, 3H), 2.09 (s, 2H) | null | [('m', [], '2H', 7.46, 7.43), ('m', [], '2H', 7.38, 7.35), ('m', [], '4H', 7.31, 7.25), ('m', [], '2H', 7.21, 7.16), ('dd', ['5.0Hz', '2.4Hz'], '1H', 4.16, 4.16), ('dd', ['10.6Hz', '2.4Hz'], '1H', 3.6, 3.6), ('s', [], '3H', 3.46, 3.46), ('dd', ['10.6Hz', '5.0Hz'], '1H', 3.3, 3.3), ('s', [], '3H', 3.2, 3.2), ('s', [], '... | 21 | 8 | 21 |
10.1021_acs.orglett.3c02507 | COCC(OC)C(N)(c1ccccc1)c1ccccc1 | 14 | 14 | [0.43191387 0.2203125 0.56447055 0.29921876] | [0.14691699 0.35390626 0.84836274 0.47890626] | 13C NMR | 101 MHz | CDCl3 | 147.2, 146.1, 128.2, 128.1, 127.0, 126.6 (2C), 126.5, 84.7, 73.7, 64.4, 59.2, 58.8 | null | [(147.2, None, None), (146.1, None, None), (128.2, None, None), (128.1, None, None), (127.0, None, None), (126.6, None, None), (126.5, None, None), (84.7, None, None), (73.7, None, None), (64.4, None, None), (59.2, None, None), (58.8, None, None)] | 17 | 9 | 12 |
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