Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_ajoc.201600431 | Clc1ccccc1-c1ncc2ccccc2n1 | 5 | 5 | [0.06289538 0.58710942 0.21319533 0.64882814] | [0.05799355 0.64609381 0.93783854 0.72578129] | 13C NMR | 125 MHz | CDCl3 | 162.0, 160.2, 150.3, 138.2, 134.4, 132.9, 131.8, 130.5, 130.3, 128.6, 128.1, 127.1, 126.9, 123.3 | null | [(162.0, None, None), (160.2, None, None), (150.3, None, None), (138.2, None, None), (134.4, None, None), (132.9, None, None), (131.8, None, None), (130.5, None, None), (130.3, None, None), (128.6, None, None), (128.1, None, None), (127.1, None, None), (126.9, None, None), (123.3, None, None)] | 14 | 14 | 14 |
10.1002_ajoc.201600431 | c1ccc2nc(C3CC3)ncc2c1 | 5 | 5 | [0.06268826 0.77890631 0.19717807 0.83046876] | [0.13918451 0.77460942 0.93783854 0.83125004] | 1H NMR | 500 MHz | CDCl3 | 9.24 (s, 1H), 7.91 (d, J = 8.6 Hz, 1H), 7.86-7.83 (m, 2H), 7.53 (ddd, J = 8.6, 6.9, 1.2 Hz, 1H), 2.40 (tt, J = 8.0, 4.6 Hz, 1H), 1.29-1.26 (m, 2H), 1.16-1.12 (m, 2H) | null | [('s', [], '1H', 9.24, 9.24), ('d', ['8.6Hz'], '1H', 7.91, 7.91), ('m', [], '2H', 7.86, 7.83), ('ddd', ['8.6Hz', '6.9Hz', '1.2Hz'], '1H', 7.53, 7.53), ('tt', ['8.0Hz', '4.6Hz'], '1H', 2.4, 2.4), ('m', [], '2H', 1.29, 1.26), ('m', [], '2H', 1.16, 1.12)] | 10 | 7 | 10 |
10.1002_ajoc.201600431 | c1ccc2nc(C3CC3)ncc2c1 | 5 | 5 | [0.06268826 0.77890631 0.19717807 0.83046876] | [0.13918451 0.77460942 0.93783854 0.83125004] | 13C NMR | 125 MHz | CDCl3 | 168.3, 160.3, 150.3, 133.9, 127.4, 127.1, 126.3, 123.2, 18.6, 10.6 | null | [(168.3, None, None), (160.3, None, None), (150.3, None, None), (133.9, None, None), (127.4, None, None), (127.1, None, None), (126.3, None, None), (123.2, None, None), (18.6, None, None), (10.6, None, None)] | 11 | 10 | 10 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1ccc2ccccc2c1)(OC)=O | 5 | 6 | [0.75557311 0.77968751 0.90138543 0.82656251] | [0.09223736 0.09394532 0.90469937 0.22500001] | 1H NMR | 400 MHz | CDCl3 | 7.78-7.76 (m, 2H), 7.74 (d, J = 8.4 Hz, 1H), 7.68 (s, 1H), 7.55 (dd, J = 8.4, 1.2 Hz, 1H), 7.45-7.39 (m, 2H), 7.15-7.13 (m, 1H), 6.62 (d, J = 16.0, 1H), 6.35 (dd, J = 15.6, 7.6 Hz, 1H), 6.17-6.11 (m, 2H), 3.78 (s, 3H), 3.60 (t, J = 8.0 Hz, 1H), 2.73-2.66 (m, 1H), 2.55-2.49 (m, 1H) | null | [('m', [], '2H', 7.78, 7.76), ('d', ['8.4Hz'], '1H', 7.74, 7.74), ('s', [], '1H', 7.68, 7.68), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.45, 7.39), ('m', [], '1H', 7.15, 7.13), ('d', "['16.0Hz']", '1H', 6.62, 6.62), ('dd', ['15.6Hz', '7.6Hz'], '1H', 6.35, 6.35), ('m', [], '2H', 6.17, 6.11), ('s', ... | 18 | 15 | 18 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1ccc2ccccc2c1)(OC)=O | 5 | 6 | [0.75557311 0.77968751 0.90138543 0.82656251] | [0.09223736 0.09394532 0.90469937 0.22500001] | 13C NMR | 101 MHz | CDCl3 | 167.6, 135.0, 133.8, 133.2, 132.9, 132.1, 129.9, 129.6, 128.9, 128.1, 128.0, 127.7, 126.2, 126.1, 125.7, 123.9, 123.8, 51.9, 33.9, 29.4 | null | [(167.6, None, None), (135.0, None, None), (133.8, None, None), (133.2, None, None), (132.9, None, None), (132.1, None, None), (129.9, None, None), (129.6, None, None), (128.9, None, None), (128.1, None, None), (128.0, None, None), (127.7, None, None), (126.2, None, None), (126.1, None, None), (125.7, None, None), (123... | 20 | 20 | 20 |
10.1021_jacs.3c14409 | C=CC=Cc1ccc(C(=O)OCC[C@@H](C)CCC=C(C)C)cc1 | 19 | 19 | [0.09417048 0.43281251 0.33304866 0.47343753] | [0.09223736 0.22734376 0.90414703 0.38671879] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 8.4 Hz, 2H), 7.45 (d, J = 8.4 Hz, 2H), 6.88 (dd, J = 15.6, 10.4 Hz, 1H), 6.59 (d, J = 15.6 Hz, 1H), 6.55-6.47 (m, 1H), 5.41 (d, J = 16.8 Hz, 1H), 5.26 (d, J = 10.0 Hz, 1H), 5.10 (t, J = 7.2 Hz, 1H), 4.37-4.33 (m, 2H), 2.09-1.93 (m, 2H), 1.86-1.78 (m, 1H), 1.68-1.63 (m, 4H), 1.61 (s, 3H), 1.58-1.53 (m, 1H),... | null | [('d', ['8.4Hz'], '2H', 7.98, 7.98), ('d', ['8.4Hz'], '2H', 7.45, 7.45), ('dd', ['15.6Hz', '10.4Hz'], '1H', 6.88, 6.88), ('d', ['15.6Hz'], '1H', 6.59, 6.59), ('m', [], '1H', 6.55, 6.47), ('d', ['16.8Hz'], '1H', 5.41, 5.41), ('d', ['10.0Hz'], '1H', 5.26, 5.26), ('t', ['7.2Hz'], '1H', 5.1, 5.1), ('m', [], '2H', 4.37, 4.3... | 28 | 14 | 28 |
10.1021_jacs.3c14409 | C=CC=Cc1ccc(C(=O)OCC[C@@H](C)CCC=C(C)C)cc1 | 19 | 19 | [0.09417048 0.43281251 0.33304866 0.47343753] | [0.09223736 0.22734376 0.90414703 0.38671879] | 13C NMR | 101 MHz | CDCl3 | 166.6, 141.6, 137.0, 132.1, 131.9, 131.5, 130.1, 129.5, 126.4, 124.7, 119.4, 63.6, 37.1, 35.7, 29.7, 25.9, 25.5, 19.7, 17.8 | null | [(166.6, None, None), (141.6, None, None), (137.0, None, None), (132.1, None, None), (131.9, None, None), (131.5, None, None), (130.1, None, None), (129.5, None, None), (126.4, None, None), (124.7, None, None), (119.4, None, None), (63.6, None, None), (37.1, None, None), (35.7, None, None), (29.7, None, None), (25.9, N... | 21 | 18 | 19 |
10.1021_jacs.3c14409 | COc1ccc(-c2ccc3cc(/C=C/C=C)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 | 20 | 20 | [0.09417048 0.84375007 0.29272935 0.90468751] | [0.305985 0.84765632 0.90249011 0.89296876] | 1H NMR | 400 MHz | CDCl3 | 7.93 (s, 1H), 7.83 (dd, J = 8.4, 4.4 Hz, 2H), 7.76 (s, 1H), 7.71 (dd, J = 8.8, 1.6 Hz, 1H), 7.63 (d, J = 8.4 Hz, 1H), 7.58 (d, J = 2.4 Hz, 1H), 7.52 (dd, J = 8.4, 2.4 Hz, 1H), 6.99 (d, J = 8.4 Hz, 1H), 6.93 (dd, J = 16.0, 10.8 Hz, 1H), 6.74 (d, J = 15.6 Hz, 1H), 6.58 (dt, J = 16.8, 10.4 Hz, 1H), 5.38 (d, J = 16.8 Hz, 1... | null | [('s', [], '1H', 7.93, 7.93), ('dd', ['8.4Hz', '4.4Hz'], '2H', 7.83, 7.83), ('s', [], '1H', 7.76, 7.76), ('dd', ['8.8Hz', '1.6Hz'], '1H', 7.71, 7.71), ('d', ['8.4Hz'], '1H', 7.63, 7.63), ('d', ['2.4Hz'], '1H', 7.58, 7.58), ('dd', ['8.4Hz', '2.4Hz'], '1H', 7.52, 7.52), ('d', ['8.4Hz'], '1H', 6.99, 6.99), ('dd', ['16.0Hz... | 32 | 17 | 32 |
10.1021_jacs.3c14409 | COc1ccc(-c2ccc3cc(/C=C/C=C)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 | 20 | 20 | [0.09417048 0.84375007 0.29272935 0.90468751] | [0.305985 0.84765632 0.90249011 0.89296876] | 13C NMR | 101 MHz | CDCl3 | 158.8, 139.2, 139.0, 137.4, 134.5, 133.5, 133.2, 132.6, 129.9, 128.52, 128.47, 126.4, 126.3, 126.0, 125.7, 125.0, 123.9, 117.8, 112.2, 55.3, 40.8, 37.3, 29.3 | null | [(158.8, None, None), (139.2, None, None), (139.0, None, None), (137.4, None, None), (134.5, None, None), (133.5, None, None), (133.2, None, None), (132.6, None, None), (129.9, None, None), (128.52, None, None), (128.47, None, None), (126.4, None, None), (126.3, None, None), (126.0, None, None), (125.7, None, None), (1... | 31 | 25 | 23 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1ccccc1)(OC)=O | 21 | 21 | [0.09396335 0.75312504 0.19993967 0.79687507] | [0.10162679 0.75351568 0.90580395 0.7988282 ] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.31 (m, 2H), 7.28-7.24 (m, 2H), 7.17 (t, J = 7.2 Hz, 1H), 7.11-7.09 (m, 1H), 6.44 (d, J = 16.0 Hz, 1H), 6.22 (dd, J = 15.6, 7.6 Hz, 1H), 6.14-6.07 (m, 2H), 3.76 (s, 3H), 3.53 (t, J = 8.0 Hz, 1H), 2.65 (dd, J = 18.4, 8.8 Hz, 1H), 2.47 (dd, J = 18.8, 4.0 Hz, 1H) | null | [('m', [], '2H', 7.33, 7.31), ('m', [], '2H', 7.28, 7.24), ('t', ['7.2Hz'], '1H', 7.17, 7.17), ('m', [], '1H', 7.11, 7.09), ('d', ['16.0Hz'], '1H', 6.44, 6.44), ('dd', ['15.6Hz', '7.6Hz'], '1H', 6.22, 6.22), ('m', [], '2H', 6.14, 6.07), ('s', [], '3H', 3.76, 3.76), ('t', ['8.0Hz'], '1H', 3.53, 3.53), ('dd', ['18.4Hz', ... | 16 | 11 | 16 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1ccccc1)(OC)=O | 21 | 21 | [0.09396335 0.75312504 0.19993967 0.79687507] | [0.10162679 0.75351568 0.90580395 0.7988282 ] | 13C NMR | 101 MHz | CDCl3 | 167.5, 137.6, 133.2, 132.0, 129.8, 129.1, 128.9, 128.6, 127.3, 126.4, 123.8, 51.8, 33.7, 29.4 | null | [(167.5, None, None), (137.6, None, None), (133.2, None, None), (132.0, None, None), (129.8, None, None), (129.1, None, None), (128.9, None, None), (128.6, None, None), (127.3, None, None), (126.4, None, None), (123.8, None, None), (51.8, None, None), (33.7, None, None), (29.4, None, None)] | 16 | 14 | 14 |
10.1021_jacs.3c14409 | COC(=O)C1=CC=CC[C@H]1/C=C/c1ccc(F)cc1 | 29 | 30 | [0.09430855 0.81953129 0.21830428 0.86640629] | [0.09168504 0.09311524 0.90469937 0.28300782] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.26 (m, 2H), 7.11-7.09 (m, 1H), 6.97-6.93 (m, 2H), 6.40 (d, J = 8.8 Hz, 1H), 6.16-6.10 (m, 3H), 3.76 (s, 3H), 3.51 (t, J = 8.0 Hz, 1H), 2.68-2.61 (m,1H), 2.49-2.43 (m, 1H) | null | [('m', [], '2H', 7.3, 7.26), ('m', [], '1H', 7.11, 7.09), ('m', [], '2H', 6.97, 6.93), ('d', ['8.8Hz'], '1H', 6.4, 6.4), ('m', [], '3H', 6.16, 6.1), ('s', [], '3H', 3.76, 3.76), ('t', ['8.0Hz'], '1H', 3.51, 3.51), ('m', [], '1H', 2.68, 2.61), ('m', [], '1H', 2.49, 2.43)] | 15 | 10 | 15 |
10.1021_jacs.3c14409 | COC(=O)C1=CC=CC[C@H]1/C=C/c1ccc(F)cc1 | 29 | 30 | [0.09430855 0.81953129 0.21830428 0.86640629] | [0.09168504 0.09311524 0.90469937 0.28300782] | 13C NMR | 101 MHz | CDCl3 | 167.5, 162.2 (d, J = 246.4 Hz), 133.7 (d, J = 3.0 Hz), 133.2, 132.0, 128.8 (d, J = 2.0 Hz), 128.8, 128.6, 127.8 (d, J = 7.1 Hz), 123.8, 115.4 (d, J = 21.2 Hz), 51.9, 33.7, 29.4 | null | [(167.5, None, None), (162.2, 'd', 246.4), (133.7, 'd', 3.0), (133.2, None, None), (132.0, None, None), (128.8, 'd', 2.0), (128.8, None, None), (128.6, None, None), (127.8, 'd', 7.1), (123.8, None, None), (115.4, 'd', 21.2), (51.9, None, None), (33.7, None, None), (29.4, None, None)] | 16 | 14 | 14 |
10.1021_jacs.3c14409 | COC(=O)C1=CC=CC[C@H]1/C=C/c1ccc(Cl)cc1 | 30 | 31 | [0.09389432 0.85156257 0.21982316 0.89843757] | [0.09223736 0.09257813 0.90469937 0.28300782] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.20 (m, 4H), 7.11-7.09 (m, 1H), 6.39 (d, J = 16.0 Hz, 1H), 6.18 (d, J = 15.6, 7.6 Hz, 1H), 6.14-6.07 (m, 2H), 3.76 (s, 3H), 3.52 (t, J = 8.4 Hz, 1H), 2.68-2.61 (m, 1H), 2.49-2.42 (m, 1H) | null | [('m', [], '4H', 7.26, 7.2), ('m', [], '1H', 7.11, 7.09), ('d', ['16.0Hz'], '1H', 6.39, 6.39), ('d', ['15.6Hz', '7.6Hz'], '1H', 6.18, 6.18), ('m', [], '2H', 6.14, 6.07), ('s', [], '3H', 3.76, 3.76), ('t', ['8.4Hz'], '1H', 3.52, 3.52), ('m', [], '1H', 2.68, 2.61), ('m', [], '1H', 2.49, 2.42)] | 15 | 10 | 15 |
10.1021_jacs.3c14409 | COC(=O)C1=CC=CC[C@H]1/C=C/c1ccc(Cl)cc1 | 30 | 31 | [0.09389432 0.85156257 0.21982316 0.89843757] | [0.09223736 0.09257813 0.90469937 0.28300782] | 13C NMR | 101 MHz | CDCl3 | 167.4, 136.1, 133.3, 132.8, 132.0, 129.8, 128.64, 128.58, 127.6, 123.8, 51.9, 33.7, 29.3 | null | [(167.4, None, None), (136.1, None, None), (133.3, None, None), (132.8, None, None), (132.0, None, None), (129.8, None, None), (128.64, None, None), (128.58, None, None), (127.6, None, None), (123.8, None, None), (51.9, None, None), (33.7, None, None), (29.3, None, None)] | 16 | 14 | 13 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1cccc(F)c1)(OC)=O | 35 | 35 | [0.09444664 0.10087891 0.21733774 0.14541016] | [0.22534636 0.09394532 0.90359469 0.16718751] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.18 (m, 1H), 7.12-7.10 (m, 1H), 7.07 (d, J = 8.0 Hz, 1H), 7.02 (dt, J = 10.4, 2.0 Hz, 1H), 6.86 (td, J = 8.4, 2.4 Hz, 1H), 6.41 (d, J = 15.6 Hz, 1H), 6.22 (dd, J = 15.6, 7.6 Hz, 1H), 6.14-6.04 (m, 2H), 3.76 (s, 3H), 3.53 (t, J = 8.0 Hz, 1H), 2.68-2.61 (m, 1H), 2.49-2.43 (m, 1H) | null | [('m', [], '1H', 7.23, 7.18), ('m', [], '1H', 7.12, 7.1), ('d', ['8.0Hz'], '1H', 7.07, 7.07), ('dt', ['10.4Hz', '2.0Hz'], '1H', 7.02, 7.02), ('td', ['8.4Hz', '2.4Hz'], '1H', 6.86, 6.86), ('d', ['15.6Hz'], '1H', 6.41, 6.41), ('dd', ['15.6Hz', '7.6Hz'], '1H', 6.22, 6.22), ('m', [], '2H', 6.14, 6.04), ('s', [], '3H', 3.76... | 15 | 12 | 15 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1cccc(F)c1)(OC)=O | 35 | 35 | [0.09444664 0.10087891 0.21733774 0.14541016] | [0.22534636 0.09394532 0.90359469 0.16718751] | 13C NMR | 101 MHz | CDCl3 | 167.4, 163.2 (d, JC-F = 245.4 Hz), 139.9 (d, JC-F = 7.1 Hz), 133.3, 132.0, 130.1, 129.9 (d, JC-F = 9.1 Hz), 128.7 (d, JC-F = 3.0 Hz), 128.5, 123.8, 122.3 (d, JC-F = 2.0 Hz), 114.0 (d, JC-F = 21.2 Hz), 112.8 (d, JC-F = 22.2 Hz), 51.8, 33.6, 29.2 | null | [(167.4, None, None), (163.2, 'd', 245.4), (139.9, 'd', 7.1), (133.3, None, None), (132.0, None, None), (130.1, None, None), (129.9, 'd', 9.1), (128.7, 'd', 3.0), (128.5, None, None), (123.8, None, None), (122.3, 'd', 2.0), (114.0, 'd', 21.2), (112.8, 'd', 22.2), (51.8, None, None), (33.6, None, None), (29.2, None, Non... | 16 | 16 | 16 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1cccc(C(F)(F)F)c1)(OC)=O | 36 | 36 | [0.0943776 0.09775391 0.22755564 0.14111329] | [0.24191594 0.09414063 0.90359469 0.16718751] | 1H NMR | 400 MHz | CDCl3 | 7.56 (s, 1H), 7.48 (d, J = 7.6 Hz, 1H), 7.43 (d, J = 7.6 Hz, 1H), 7.39-7.35 (m, 1H), 7.13-7.12 (m, 1H), 6.47 (d, J = 16.0 Hz, 1H), 6.28 (dd, J = 16.0, 7.6 Hz, 1H), 6.16-6.09 (m, 2H), 3.77 (s, 3H), 3.56 (t, J = 8.0 Hz, 1H), 2.70-2.63 (m, 1H), 2.51-2.45 (m, 1H) | null | [('s', [], '1H', 7.56, 7.56), ('d', ['7.6Hz'], '1H', 7.48, 7.48), ('d', ['7.6Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 7.39, 7.35), ('m', [], '1H', 7.13, 7.12), ('d', ['16.0Hz'], '1H', 6.47, 6.47), ('dd', ['16.0Hz', '7.6Hz'], '1H', 6.28, 6.28), ('m', [], '2H', 6.16, 6.09), ('s', [], '3H', 3.77, 3.77), ('t', ['8.0Hz'], '... | 15 | 12 | 15 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1cccc(C(F)(F)F)c1)(OC)=O | 36 | 36 | [0.0943776 0.09775391 0.22755564 0.14111329] | [0.24191594 0.09414063 0.90359469 0.16718751] | 13C NMR | 101 MHz | CDCl3 | 167.4, 138.3, 133.5, 132.0, 131.1, 130.9 (q, 2JC-F = 32.3 Hz), 129.6, 129.0, 128.5, 128.4, 124.3 (q, J = 272.7 Hz), 123.9, 123.8 (q, J = 4.0 Hz), 123.0 (q, J = 4.0 Hz), 51.9, 33.7, 29.2 | null | [(167.4, None, None), (138.3, None, None), (133.5, None, None), (132.0, None, None), (131.1, None, None), (130.9, 'q', 32.3), (129.6, None, None), (129.0, None, None), (128.5, None, None), (128.4, None, None), (124.3, 'q', 272.7), (123.9, None, None), (123.8, 'q', 4.0), (123.0, 'q', 4.0), (51.9, None, None), (33.7, Non... | 17 | 17 | 17 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC)=O | 39 | 39 | [0.09223736 0.09487305 0.22672716 0.15351563] | [0.08947576 0.09384766 0.90414703 0.37031251] | 1H NMR | 400 MHz | CDCl3 | 7.72 (s, 2H), 7.67 (s, 1H), 7.16-7.14 (m, 1H), 6.50 (d, J = 16.0 Hz, 1H), 6.36 (dd, J = 16.0, 7.2 Hz, 1H), 6.18-6.11 (m, 2H), 3.78 (s, 3H), 3.59 (t, J = 8.0 Hz, 1H), 2.68 (dd, J = 18.8, 9.2 Hz, 1H), 2.51-2.46 (m, 1H) | null | [('s', [], '2H', 7.72, 7.72), ('s', [], '1H', 7.67, 7.67), ('m', [], '1H', 7.16, 7.14), ('d', ['16.0Hz'], '1H', 6.5, 6.5), ('dd', ['16.0Hz', '7.2Hz'], '1H', 6.36, 6.36), ('m', [], '2H', 6.18, 6.11), ('s', [], '3H', 3.78, 3.78), ('t', ['8.0Hz'], '1H', 3.59, 3.59), ('dd', ['18.8Hz', '9.2Hz'], '1H', 2.68, 2.68), ('m', [],... | 14 | 10 | 14 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC)=O | 39 | 39 | [0.09223736 0.09487305 0.22672716 0.15351563] | [0.08947576 0.09384766 0.90414703 0.37031251] | 13C NMR | 101 MHz | CDCl3 | 167.3, 139.6, 133.8, 133.4, 131.94, 131.86 (q, J = 33.3 Hz), 128.0, 127.3, 126.3 (d, J = 2.0 Hz), 124.0, 123.5 (q, J = 273.7 Hz), 120.6 (t, J = 4.0 Hz), 52.0, 33.7, 29.0 | null | [(167.3, None, None), (139.6, None, None), (133.8, None, None), (133.4, None, None), (131.94, None, None), (131.86, 'q', 33.3), (128.0, None, None), (127.3, None, None), (126.3, 'd', 2.0), (124.0, None, None), (123.5, 'q', 273.7), (120.6, 't', 4.0), (52.0, None, None), (33.7, None, None), (29.0, None, None)] | 18 | 15 | 15 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1cccc2ccccc12)(OC)=O | 40 | 40 | [0.09382528 0.09316407 0.2154046 0.13691407] | [0.22838413 0.09414063 0.90359469 0.13808594] | 1H NMR | 400 MHz | CDCl3 | 8.06 (d, J = 7.6 Hz, 1H), 7.83-7.81 (m, 1H), 7.73 (d, J = 8.0 Hz, 1H), 7.53-7.46 (m, 3H), 7.40 (t, J = 7.6 Hz, 1H), 7.21 (d, J = 15.6, 1H), 7.16 (dd, J = 3.6, 2.4 Hz, 1H), 6.23 (dd, J = 15.6, 7.6 Hz, 1H), 6.17-6.13 (m, 2H), 3.80 (s, 3H), 3.67 (t, J = 8.0 Hz, 1H), 2.76-2.69 (m, 1H), 2.60-2.55 (m, 1H) | null | [('d', ['7.6Hz'], '1H', 8.06, 8.06), ('m', [], '1H', 7.83, 7.81), ('d', ['8.0Hz'], '1H', 7.73, 7.73), ('m', [], '3H', 7.53, 7.46), ('t', ['7.6Hz'], '1H', 7.4, 7.4), ('d', "['15.6Hz']", '1H', 7.21, 7.21), ('dd', ['3.6Hz', '2.4Hz'], '1H', 7.16, 7.16), ('dd', ['15.6Hz', '7.6Hz'], '1H', 6.23, 6.23), ('m', [], '2H', 6.17, 6... | 18 | 15 | 18 |
10.1021_jacs.3c14409 | C(C1=CC=CC[C@H]1/C=C/c1cccc2ccccc12)(OC)=O | 40 | 40 | [0.09382528 0.09316407 0.2154046 0.13691407] | [0.22838413 0.09414063 0.90359469 0.13808594] | 13C NMR | 101 MHz | CDCl3 | 167.6, 135.4, 133.7, 133.3, 132.2, 132.0, 131.3, 129.0, 128.6, 127.6, 127.1, 126.0, 125.8, 125.7, 124.0, 123.84, 123.75, 51.9, 34.1, 29.4 | null | [(167.6, None, None), (135.4, None, None), (133.7, None, None), (133.3, None, None), (132.2, None, None), (132.0, None, None), (131.3, None, None), (129.0, None, None), (128.6, None, None), (127.6, None, None), (127.1, None, None), (126.0, None, None), (125.8, None, None), (125.7, None, None), (124.0, None, None), (123... | 20 | 20 | 20 |
10.1021_jacs.3c14409 | COC(=O)C1=CC=CC[C@H]1/C=C/c1ccco1 | 41 | 41 | [0.10328375 0.10644532 0.20546286 0.14707032] | [0.21844236 0.09414063 0.90249011 0.13808594] | 1H NMR | 400 MHz | CDCl3 | 7.28 (s, 1H), 7.10-7.09 (m, 1H), 6.33-6.31 (m, 1H), 6.26 (d, J = 16.0 Hz, 1H), 6.18-6.14 (m, 2H), 6.12-6.08 (m, 2H), 3.76 (s, 3H), 3.49 (t, J = 8.0 Hz, 1H), 2.63 (dd, J = 18.4, 8.8 Hz, 1H), 2.45 (dd, J = 18.8, 5.2 Hz, 1H) | null | [('s', [], '1H', 7.28, 7.28), ('m', [], '1H', 7.1, 7.09), ('m', [], '1H', 6.33, 6.31), ('d', ['16.0Hz'], '1H', 6.26, 6.26), ('m', [], '2H', 6.18, 6.14), ('m', [], '2H', 6.12, 6.08), ('s', [], '3H', 3.76, 3.76), ('t', ['8.0Hz'], '1H', 3.49, 3.49), ('dd', ['18.4Hz', '8.8Hz'], '1H', 2.63, 2.63), ('dd', ['18.8Hz', '5.2Hz']... | 14 | 11 | 14 |
10.1021_jacs.3c14409 | COC(=O)C1=CC=CC[C@H]1/C=C/c1ccco1 | 41 | 41 | [0.10328375 0.10644532 0.20546286 0.14707032] | [0.21844236 0.09414063 0.90249011 0.13808594] | 13C NMR | 101 MHz | CDCl3 | 167.5, 153.1, 141.6, 133.3, 132.0, 128.6, 128.0, 123.8, 118.5, 111.3, 107.3, 51.9, 33.4, 29.3 | null | [(167.5, None, None), (153.1, None, None), (141.6, None, None), (133.3, None, None), (132.0, None, None), (128.6, None, None), (128.0, None, None), (123.8, None, None), (118.5, None, None), (111.3, None, None), (107.3, None, None), (51.9, None, None), (33.4, None, None), (29.3, None, None)] | 14 | 14 | 14 |
10.1021_jacs.3c14409 | COC(=O)C1=CC=CC[C@H]1/C=C/c1ccoc1 | 42 | 42 | [0.09444664 0.0991211 0.19745423 0.14189454] | [0.21015757 0.0940918 0.90690863 0.13828125] | 1H NMR | 400 MHz | CDCl3 | 7.33 (d, J = 14.0 Hz, 2H), 7.09-7.08 (m, 1H), 6.46 (s, 1H), 6.29 (d, J = 16.0 Hz, 1H), 6.13-6.06 (m, 2H), 5.92 (dd, J = 15.6, 7.6 Hz, 1H), 3.76 (s, 3H), 3.47 (t, J = 8.4 Hz, 1H), 2.66-2.59 (m, 1H), 2.47-2.42 (m, 1H) | null | [('d', ['14.0Hz'], '2H', 7.33, 7.33), ('m', [], '1H', 7.09, 7.08), ('s', [], '1H', 6.46, 6.46), ('d', ['16.0Hz'], '1H', 6.29, 6.29), ('m', [], '2H', 6.13, 6.06), ('dd', ['15.6Hz', '7.6Hz'], '1H', 5.92, 5.92), ('s', [], '3H', 3.76, 3.76), ('t', ['8.4Hz'], '1H', 3.47, 3.47), ('m', [], '1H', 2.66, 2.59), ('m', [], '1H', 2... | 14 | 11 | 14 |
10.1021_jacs.3c14409 | COC(=O)C1=CC=CC[C@H]1/C=C/c1ccoc1 | 42 | 42 | [0.09444664 0.0991211 0.19745423 0.14189454] | [0.21015757 0.0940918 0.90690863 0.13828125] | 13C NMR | 101 MHz | CDCl3 | 167.6, 143.4, 140.3, 133.1, 132.0, 128.9, 128.8, 124.3, 123.8, 119.4, 107.7, 51.8, 33.5, 29.4 | null | [(167.6, None, None), (143.4, None, None), (140.3, None, None), (133.1, None, None), (132.0, None, None), (128.9, None, None), (128.8, None, None), (124.3, None, None), (123.8, None, None), (119.4, None, None), (107.7, None, None), (51.8, None, None), (33.5, None, None), (29.4, None, None)] | 14 | 14 | 14 |
10.1021_jacs.3c14409 | COC(=O)C1=CC(c2cccc(F)c2)=CC[C@H]1/C=C/c1ccccc1 | 46 | 46 | [0.09417048 0.09189453 0.26152329 0.15341797] | [0.0905804 0.09375001 0.90359469 0.42890626] | 1H NMR | 400 MHz | CDCl3 | 7.47 (s, 1H), 7.35-7.29 (m, 3H), 7.27-7.23 (m, 2H), 7.22-7.15 (m, 2H), 7.13 (dt, J = 10.4, 1.2 Hz, 1H), 6.99 (td, J = 8.4, 2.4 Hz, 1H), 6.49 (d, J = 16.0 Hz, 1H), 6.37-6.35 (m, 1H), 6.22 (dd, J = 16.0, 7.6 Hz, 1H), 3.80 (s, 3H), 3.62 (t, J = 8.0 Hz, 1H), 2.80 (ddd, J = 18.4, 8.8, 2.8 Hz, 1H), 2.66 (ddd, J = 18.4, 6.4, ... | null | [('s', [], '1H', 7.47, 7.47), ('m', [], '3H', 7.35, 7.29), ('m', [], '2H', 7.27, 7.23), ('m', [], '2H', 7.22, 7.15), ('dt', ['10.4Hz', '1.2Hz'], '1H', 7.13, 7.13), ('td', ['8.4Hz', '2.4Hz'], '1H', 6.99, 6.99), ('d', ['16.0Hz'], '1H', 6.49, 6.49), ('m', [], '1H', 6.37, 6.35), ('dd', ['16.0Hz', '7.6Hz'], '1H', 6.22, 6.22... | 19 | 14 | 19 |
10.1021_jacs.3c14409 | COC(=O)C1=CC(c2cccc(F)c2)=CC[C@H]1/C=C/c1ccccc1 | 46 | 46 | [0.09417048 0.09189453 0.26152329 0.15341797] | [0.0905804 0.09375001 0.90359469 0.42890626] | 13C NMR | 101 MHz | CDCl3 | 167.3, 163.2 (d, J = 247.5 Hz), 141.4 (d, J = 7.1 Hz), 137.4, 134.8 (d, J = 3.0 Hz), 133.7, 130.8, 130.23, 130.22 (d, J = 9.1 Hz), 128.72, 128.65, 128.57, 127.4, 126.4, 121.3 (d, J = 3.0 Hz), 114.4 (d, J = 21.2 Hz), 112.6 (d, J = 22.2 Hz), 52.0, 33.9, 30.2 | null | [(167.3, None, None), (163.2, 'd', 247.5), (141.4, 'd', 7.1), (137.4, None, None), (134.8, 'd', 3.0), (133.7, None, None), (130.8, None, None), (130.23, None, None), (130.22, 'd', 9.1), (128.72, None, None), (128.65, None, None), (128.57, None, None), (127.4, None, None), (126.4, None, None), (121.3, 'd', 3.0), (114.4,... | 22 | 20 | 20 |
10.1021_jacs.3c14409 | C(C1=CC(c2ccccc2F)=CC[C@H]1/C=C/c1ccccc1)(OC)=O | 48 | 48 | [0.09389432 0.09316407 0.24522985 0.15429688] | [0.25848553 0.09389649 0.90359469 0.16660157] | 1H NMR | 400 MHz | CDCl3 | 7.38 (s, 1H), 7.34-7.23 (m, 6H), 7.19-7.05 (m, 3H), 6.52 (d, J = 16.0 Hz, 1H), 6.31-6.23 (m, 2H), 3.78 (s, 3H), 3.61 (t, J = 8.0 Hz, 1H), 2.82 (ddd, J = 18.0, 8.8, 2.8 Hz, 1H), 2.64 (ddd, J = 18.0, 6.4, 1.2 Hz, 1H) | null | [('s', [], '1H', 7.38, 7.38), ('m', [], '6H', 7.34, 7.23), ('m', [], '3H', 7.19, 7.05), ('d', ['16.0Hz'], '1H', 6.52, 6.52), ('m', [], '2H', 6.31, 6.23), ('s', [], '3H', 3.78, 3.78), ('t', ['8.0Hz'], '1H', 3.61, 3.61), ('ddd', ['18.0Hz', '8.8Hz', '2.8Hz'], '1H', 2.82, 2.82), ('ddd', ['18.0Hz', '6.4Hz', '1.2Hz'], '1H', ... | 19 | 14 | 19 |
10.1021_jacs.3c14409 | C(C1=CC(c2ccccc2F)=CC[C@H]1/C=C/c1ccccc1)(OC)=O | 48 | 48 | [0.09389432 0.09316407 0.24522985 0.15429688] | [0.25848553 0.09389649 0.90359469 0.16660157] | 13C NMR | 101 MHz | CDCl3 | 167.4, 160.1 (d, J = 249.5 Hz), 137.5, 135.3 (d, J = 2.0 Hz), 131.5, 131.1 (d, J = 3.0 Hz), 130.1, 129.44 (d, J = 7.0 Hz), 129.43, 129.2 (d, J = 8.1 Hz), 128.8, 128.6, 127.6 (d, J = 13.1 Hz), 127.3, 126.4, 124.3 (d, J = 3.0 Hz), 116.1 (d, J = 22.2 Hz), 52.0, 33.6, 30.2 | null | [(167.4, None, None), (160.1, 'd', 249.5), (137.5, None, None), (135.3, 'd', 2.0), (131.5, None, None), (131.1, 'd', 3.0), (130.1, None, None), (129.44, 'd', 7.0), (129.43, None, None), (129.2, 'd', 8.1), (128.8, None, None), (128.6, None, None), (127.6, 'd', 13.1), (127.3, None, None), (126.4, None, None), (124.3, 'd'... | 22 | 20 | 20 |
10.1021_jacs.3c14409 | COC(=O)C1=CC(c2ccc3ccccc3c2)=CC[C@H]1/C=C/c1ccccc1 | 49 | 49 | [0.09444664 0.09013672 0.27477897 0.15205079] | [0.28416839 0.09365235 0.90249011 0.16748049] | 1H NMR | 400 MHz | CDCl3 | 7.88 (t, J = 8.4 Hz, 2H), 7.81 (d, J = 8.0 Hz, 1H), 7.50-7.38 (m, 5H), 7.34 (dd, J = 7.2, 1.2 Hz, 1H), 7.32-7.28 (m, 3H), 7.22 (tt, J = 7.2, 1.6 Hz, 1H), 6.62 (d, J = 15.6 Hz, 1H), 6.41 (dd, J = 16.0, 7.2 Hz, 1H), 6.23-6.21 (m, 1H), 3.76 (s, 3H), 3.70 (t, J = 8.0 Hz, 1H), 2.91 (ddd, J = 18.4, 8.8, 2.8 Hz, 1H), 2.73 (dd... | null | [('t', ['8.4Hz'], '2H', 7.88, 7.88), ('d', ['8.0Hz'], '1H', 7.81, 7.81), ('m', [], '5H', 7.5, 7.38), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.34, 7.34), ('m', [], '3H', 7.32, 7.28), ('tt', ['7.2Hz', '1.6Hz'], '1H', 7.22, 7.22), ('d', ['15.6Hz'], '1H', 6.62, 6.62), ('dd', ['16.0Hz', '7.2Hz'], '1H', 6.41, 6.41), ('m', [], '1H'... | 22 | 17 | 22 |
10.1021_jacs.3c14409 | COC(=O)C1=CC(c2ccc3ccccc3c2)=CC[C@H]1/C=C/c1ccccc1 | 49 | 49 | [0.09444664 0.09013672 0.27477897 0.15205079] | [0.28416839 0.09365235 0.90249011 0.16748049] | 13C NMR | 101 MHz | CDCl3 | 167.5, 138.8, 137.6, 136.9, 136.1, 133.9, 131.5, 130.9, 130.1, 129.1, 128.9, 128.7, 128.6, 128.1, 127.4, 126.5, 126.3, 126.0, 125.8, 125.7, 125.6, 51.9, 33.7, 29.9 | null | [(167.5, None, None), (138.8, None, None), (137.6, None, None), (136.9, None, None), (136.1, None, None), (133.9, None, None), (131.5, None, None), (130.9, None, None), (130.1, None, None), (129.1, None, None), (128.9, None, None), (128.7, None, None), (128.6, None, None), (128.1, None, None), (127.4, None, None), (126... | 26 | 24 | 24 |
10.1021_jacs.3c14409 | c1(/C=C/[C@@H]2CC=CC=C2CO)ccccc1 | 55 | 55 | [0.58766796 0.21796876 0.67162051 0.26132815] | [0.09168504 0.3074219 0.90525171 0.46718751] | 1H NMR | 400 MHz | CDCl3 | 7.34 (d, J = 7.6 Hz, 2H), 7.29 (d, J = 7.2 Hz, 2H), 7.20 (d, J = 7.2 Hz, 1H), 6.44 (d, J = 16.0 Hz, 1H), 6.25 (dd, J = 16.0, 8.8 Hz, 1H), 6.01-5.95 (m, 2H), 5.77-5.73 (m, 1H), 4.20-4.11 (m, 2H), 3.01 (td, J = 8.4, 4.4 Hz, 1H), 2.59-2.53 (m, 1H), 2.32 (dt, J = 17.6, 4.8 Hz, 1H) | null | [('d', ['7.6Hz'], '2H', 7.34, 7.34), ('d', ['7.2Hz'], '2H', 7.29, 7.29), ('d', ['7.2Hz'], '1H', 7.2, 7.2), ('d', ['16.0Hz'], '1H', 6.44, 6.44), ('dd', ['16.0Hz', '8.8Hz'], '1H', 6.25, 6.25), ('m', [], '2H', 6.01, 5.95), ('m', [], '1H', 5.77, 5.73), ('m', [], '2H', 4.2, 4.11), ('td', ['8.4Hz', '4.4Hz'], '1H', 3.01, 3.01... | 16 | 12 | 15 |
10.1021_jacs.3c14409 | c1(/C=C/[C@@H]2CC=CC=C2CO)ccccc1 | 55 | 55 | [0.58766796 0.21796876 0.67162051 0.26132815] | [0.09168504 0.3074219 0.90525171 0.46718751] | 13C NMR | 101 MHz | CDCl3 | 139.5, 137.5, 130.2, 130.0, 128.6, 127.3, 126.3, 124.6, 124.0, 120.0, 65.2, 37.6, 29.7 | null | [(139.5, None, None), (137.5, None, None), (130.2, None, None), (130.0, None, None), (128.6, None, None), (127.3, None, None), (126.3, None, None), (124.6, None, None), (124.0, None, None), (120.0, None, None), (65.2, None, None), (37.6, None, None), (29.7, None, None)] | 15 | 13 | 13 |
10.1021_jacs.3c14409 | c1(CC[C@@H]2CCCC=C2C(OC)=O)ccccc1 | 56 | 56 | [0.58214476 0.609375 0.68377158 0.65625 ] | [0.09168504 0.69375001 0.90469937 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.25 (m, 2H), 7.18 (dd, J = 17.2, 8.0 Hz, 3H), 6.94 (t, J = 3.6 Hz, 1H), 3.70 (s, 3H), 2.73 (td, J = 13.6, 4.8 Hz, 1H), 2.63-2.56 (m, 2H), 2.25-2.09 (m, 2H), 1.92-1.79 (m, 2H), 1.66-1.51 (m, 4H) | null | [('m', [], '2H', 7.29, 7.25), ('dd', ['17.2Hz', '8.0Hz'], '3H', 7.18, 7.18), ('t', ['3.6Hz'], '1H', 6.94, 6.94), ('s', [], '3H', 3.7, 3.7), ('td', ['13.6Hz', '4.8Hz'], '1H', 2.73, 2.73), ('m', [], '2H', 2.63, 2.56), ('m', [], '2H', 2.25, 2.09), ('m', [], '2H', 1.92, 1.79), ('m', [], '4H', 1.66, 1.51)] | 20 | 11 | 20 |
10.1021_jacs.3c14409 | c1(CC[C@@H]2CCCC=C2C(OC)=O)ccccc1 | 56 | 56 | [0.58214476 0.609375 0.68377158 0.65625 ] | [0.09168504 0.69375001 0.90469937 0.91250001] | 13C NMR | 101 MHz | CDCl3 | 168.1, 142.6, 139.9, 134.7, 128.5, 128.4, 125.8, 51.5, 35.4, 34.1, 32.7, 26.0, 25.6, 17.4 | null | [(168.1, None, None), (142.6, None, None), (139.9, None, None), (134.7, None, None), (128.5, None, None), (128.4, None, None), (125.8, None, None), (51.5, None, None), (35.4, None, None), (34.1, None, None), (32.7, None, None), (26.0, None, None), (25.6, None, None), (17.4, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c00425 | C1Nc2ccccc2-c2ccccc21 | 1 | 1 | [0.63737671 0.41640626 0.73679422 0.46953128] | [0.14857395 0.51093754 0.84891508 0.63515626] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.62 (m, 2H), 7.28 (td, J = 7.6, 1.4 Hz, 1H), 7.19 (td, J = 7.4, 1.3 Hz, 1H), 7.12-7.03 (m, 2H), 6.82 (td, J = 7.5, 1.2 Hz, 1H), 6.62 (dd, J = 7.9, 1.2 Hz, 1H), 4.33 (s, 2H), 3.90 (s, 1H) | null | [('m', [], '2H', 7.7, 7.62), ('td', ['7.6Hz', '1.4Hz'], '1H', 7.28, 7.28), ('td', ['7.4Hz', '1.3Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 7.12, 7.03), ('td', ['7.5Hz', '1.2Hz'], '1H', 6.82, 6.82), ('dd', ['7.9Hz', '1.2Hz'], '1H', 6.62, 6.62), ('s', [], '2H', 4.33, 4.33), ('s', [], '1H', 3.9, 3.9)] | 11 | 10 | 11 |
10.1021_acs.orglett.4c00425 | C1Nc2ccccc2-c2ccccc21 | 1 | 1 | [0.63737671 0.41640626 0.73679422 0.46953128] | [0.14857395 0.51093754 0.84891508 0.63515626] | 13C NMR | 100 MHz | CDCl3 | 145.8, 132.9, 132.2, 128.9, 127.8, 127.3, 126.1, 123.7, 122.5, 122.2, 119.4, 115.2, 46.5 | null | [(145.8, None, None), (132.9, None, None), (132.2, None, None), (128.9, None, None), (127.8, None, None), (127.3, None, None), (126.1, None, None), (123.7, None, None), (122.5, None, None), (122.2, None, None), (119.4, None, None), (115.2, None, None), (46.5, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.4c00425 | Cc1cccc2c1OC(=O)[C@H](c1ccccc1)N2 | 2 | 3 | [0.72022463 0.83906254 0.83842103 0.90468751] | [0.14857395 0.0888672 0.85001971 0.15820312] | 13C NMR | 100 MHz | CDCl3 | 165.5, 139.5, 136.5, 132.5, 129.1, 127.7, 126.7, 124.7, 122.3, 112.7, 59.4, 15.6 | null | [(165.5, None, None), (139.5, None, None), (136.5, None, None), (132.5, None, None), (129.1, None, None), (127.7, None, None), (126.7, None, None), (124.7, None, None), (122.3, None, None), (112.7, None, None), (59.4, None, None), (15.6, None, None)] | 15 | 13 | 12 |
10.1021_acs.orglett.4c00425 | Cc1cccc2c1OC(=O)[C@H](c1ccccc1)N2 | 2 | 3 | [0.72022463 0.83906254 0.83842103 0.90468751] | [0.14857395 0.0888672 0.85001971 0.15820312] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.29 (m, 5H), 6.87-6.78 (m, 2H), 6.69 (d, J = 7.9 Hz, 1H), 4.99 (s, 1H), 4.16 (s, 1H), 2.28 (s, 3H) | null | [('m', [], '5H', 7.43, 7.29), ('m', [], '2H', 6.87, 6.78), ('d', ['7.9Hz'], '1H', 6.69, 6.69), ('s', [], '1H', 4.99, 4.99), ('s', [], '1H', 4.16, 4.16), ('s', [], '3H', 2.28, 2.28)] | 13 | 9 | 13 |
10.1021_acs.orglett.4c00425 | Cc1cccc2c1OC(=O)[C@H](c1ccccc1)N2 | 2 | 3 | [0.72022463 0.83906254 0.83842103 0.90468751] | [0.14857395 0.0888672 0.85001971 0.15820312] | 13C NMR | 100 MHz | CDCl3 | 165.6, 141.0, 136.5, 130.5, 129.9, 129.1, 129.0, 127.6, 125.8, 117.4, 114.9, 59.5, 20.8 | null | [(165.6, None, None), (141.0, None, None), (136.5, None, None), (130.5, None, None), (129.9, None, None), (129.1, None, None), (129.0, None, None), (127.6, None, None), (125.8, None, None), (117.4, None, None), (114.9, None, None), (59.5, None, None), (20.8, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c00425 | Cc1ccc2c(c1)OC(=O)[C@H](c1ccccc1)N2 | 3 | 3 | [0.1516117 0.23027345 0.30129029 0.28300782] | [0.14802163 0.3777344 0.70807361 0.3902344 ] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.33 (m, 5H), 6.92 (d, J = 8.1 Hz, 1H), 6.66 (dd, J = 8.2, 2.0 Hz, 1H), 6.62 (d, J = 1.9 Hz, 1H), 5.03 (d, J = 1.9 Hz, 1H), 4.20 (s, 1H), 2.29 (s, 3H) | null | [('m', [], '5H', 7.43, 7.33), ('d', ['8.1Hz'], '1H', 6.92, 6.92), ('dd', ['8.2Hz', '2.0Hz'], '1H', 6.66, 6.66), ('d', ['1.9Hz'], '1H', 6.62, 6.62), ('d', ['1.9Hz'], '1H', 5.03, 5.03), ('s', [], '1H', 4.2, 4.2), ('s', [], '3H', 2.29, 2.29)] | 13 | 9 | 13 |
10.1021_acs.orglett.4c00425 | Cc1ccc2c(c1)OC(=O)[C@H](c1ccccc1)N2 | 3 | 3 | [0.1516117 0.23027345 0.30129029 0.28300782] | [0.14802163 0.3777344 0.70807361 0.3902344 ] | 13C NMR | 100 MHz | CDCl3 | 165.5, 139.0, 136.7, 135.2, 132.1, 129.1, 129.1, 127.6, 121.1, 116.8, 115.4, 59.4, 21.1 | null | [(165.5, None, None), (139.0, None, None), (136.7, None, None), (135.2, None, None), (132.1, None, None), (129.1, None, None), (129.1, None, None), (127.6, None, None), (121.1, None, None), (116.8, None, None), (115.4, None, None), (59.4, None, None), (21.1, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccc(Cl)cc2N[C@H]1c1ccccc1 | 3 | 3 | [0.15133554 0.61171876 0.299081 0.6640625 ] | [0.15244018 0.58671878 0.84946742 0.67343756] | 1H NMR | 400 MHz | CDCl3 | 7.38 (s, 5H), 6.95 (d, J = 8.3 Hz, 1H), 6.84-6.79 (m, 2H), 5.07 (d, J = 2.0 Hz, 1H), 4.38 (s, 1H) | null | [('s', [], '5H', 7.38, 7.38), ('d', ['8.3Hz'], '1H', 6.95, 6.95), ('m', [], '2H', 6.84, 6.79), ('d', ['2.0Hz'], '1H', 5.07, 5.07), ('s', [], '1H', 4.38, 4.38)] | 10 | 8 | 10 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccc(Cl)cc2N[C@H]1c1ccccc1 | 3 | 3 | [0.15133554 0.61171876 0.299081 0.6640625 ] | [0.15244018 0.58671878 0.84946742 0.67343756] | 13C NMR | 100 MHz | CDCl3 | 164.5, 139.4, 136.1, 133.3, 130.3, 129.3, 129.3, 127.4, 120.3, 118.1, 114.8, 58.9 | null | [(164.5, None, None), (139.4, None, None), (136.1, None, None), (133.3, None, None), (130.3, None, None), (129.3, None, None), (129.3, None, None), (127.4, None, None), (120.3, None, None), (118.1, None, None), (114.8, None, None), (58.9, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.4c00425 | O(C)c1ccc2c(c1)N[C@@H](c1ccccc1)C(=O)O2 | 3 | 3 | [0.15105939 0.80156253 0.31123205 0.85468754] | [0.32365924 0.77734382 0.84836274 0.86328132] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.33 (m, 5H), 6.95 (d, J = 8.8 Hz, 1H), 6.39 (dd, J = 8.8, 2.8 Hz, 1H), 6.35 (d, J = 2.8 Hz, 1H), 5.03 (d, J = 1.9 Hz, 1H), 4.30 (s, 1H), 3.76 (s, 3H) | null | [('m', [], '5H', 7.43, 7.33), ('d', ['8.8Hz'], '1H', 6.95, 6.95), ('dd', ['8.8Hz', '2.8Hz'], '1H', 6.39, 6.39), ('d', ['2.8Hz'], '1H', 6.35, 6.35), ('d', ['1.9Hz'], '1H', 5.03, 5.03), ('s', [], '1H', 4.3, 4.3), ('s', [], '3H', 3.76, 3.76)] | 13 | 9 | 13 |
10.1021_acs.orglett.4c00425 | O(C)c1ccc2c(c1)N[C@@H](c1ccccc1)C(=O)O2 | 3 | 3 | [0.15105939 0.80156253 0.31123205 0.85468754] | [0.32365924 0.77734382 0.84836274 0.86328132] | 13C NMR | 100 MHz | CDCl3 | 165.4, 157.1, 136.6, 135.2, 133.1, 129.1, 129.1, 127.5, 117.6, 105.1, 100.7, 59.2, 55.7 | null | [(165.4, None, None), (157.1, None, None), (136.6, None, None), (135.2, None, None), (133.1, None, None), (129.1, None, None), (129.1, None, None), (127.5, None, None), (117.6, None, None), (105.1, None, None), (100.7, None, None), (59.2, None, None), (55.7, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccccc2N[C@H]1c1cccc(F)c1 | 5 | 5 | [0.15105939 0.19287111 0.29190087 0.24531251] | [0.26732263 0.17050782 0.85057205 0.25488283] | 1H NMR | 400 MHz | CDCl3 | 7.34 (td, J = 8.0, 5.7 Hz, 1H), 7.20 (dt, J = 7.7, 1.2 Hz, 1H), 7.14 (dt, J = 9.5, 2.2 Hz, 1H), 7.09-7.00 (m, 3H), 6.91-6.82 (m, 2H), 5.06 (d, J = 1.9 Hz, 1H), 4.32 (s, 1H) | null | [('td', ['8.0Hz', '5.7Hz'], '1H', 7.34, 7.34), ('dt', ['7.7Hz', '1.2Hz'], '1H', 7.2, 7.2), ('dt', ['9.5Hz', '2.2Hz'], '1H', 7.14, 7.14), ('m', [], '3H', 7.09, 7.0), ('m', [], '2H', 6.91, 6.82), ('d', ['1.9Hz'], '1H', 5.06, 5.06), ('s', [], '1H', 4.32, 4.32)] | 10 | 10 | 10 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccccc2N[C@H]1c1ccc(F)cc1 | 5 | 5 | [0.14995474 0.41992191 0.2902439 0.47539065] | [0.14415539 0.39589845 0.84891508 0.55859379] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.37 (m, 2H), 7.11-7.01 (m, 4H), 6.89 (td, J = 7.8, 1.5 Hz, 1H), 6.83 (dd, J = 7.7, 1.5 Hz, 1H), 5.04 (d, J = 1.9 Hz, 1H), 4.23 (s, 1H) | null | [('m', [], '2H', 7.43, 7.37), ('m', [], '4H', 7.11, 7.01), ('td', ['7.8Hz', '1.5Hz'], '1H', 6.89, 6.89), ('dd', ['7.7Hz', '1.5Hz'], '1H', 6.83, 6.83), ('d', ['1.9Hz'], '1H', 5.04, 5.04), ('s', [], '1H', 4.23, 4.23)] | 10 | 8 | 10 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccccc2N[C@H]1c1ccc(F)cc1 | 5 | 5 | [0.14995474 0.41992191 0.2902439 0.47539065] | [0.14415539 0.39589845 0.84891508 0.55859379] | 13C NMR | 100 MHz | CDCl3 | 165.2, 163.0 (d, 1JF-C = 248.3 Hz), 140.9, 132.3, 132.1 (d, 4JF-C = 3.1 Hz), 129.5 (d, 3JF-C = 8.4 Hz), 125.3, 120.7, 120.7, 117.0, 116.0 (d, 2JF-C = 21.7 Hz), 115.0, 58.7 | null | [(165.2, None, None), (163.0, 'd', 248.3), (140.9, None, None), (132.3, None, None), (132.1, 'd', 3.1), (129.5, 'd', 8.4), (125.3, None, None), (120.7, None, None), (120.7, None, None), (117.0, None, None), (116.0, 'd', 21.7), (115.0, None, None), (58.7, None, None)] | 14 | 12 | 13 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccccc2N[C@H]1c1ccc(Cl)cc1 | 5 | 5 | [0.14967859 0.63046881 0.29383398 0.68671879] | [0.14857395 0.58671878 0.71635841 0.59921877] | 1H NMR | 400 MHz | CDCl3 | 7.35 (s, 4H), 7.07-7.01 (m, 2H), 6.91-6.86 (m, 1H), 6.83 (d, J = 7.3 Hz, 1H), 5.03 (d, J = 2.1 Hz, 1H), 4.26 (s, 1H) | null | [('s', [], '4H', 7.35, 7.35), ('m', [], '2H', 7.07, 7.01), ('m', [], '1H', 6.91, 6.86), ('d', ['7.3Hz'], '1H', 6.83, 6.83), ('d', ['2.1Hz'], '1H', 5.03, 5.03), ('s', [], '1H', 4.26, 4.26)] | 10 | 8 | 10 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccccc2N[C@H]1c1ccc(Cl)cc1 | 5 | 5 | [0.14967859 0.63046881 0.29383398 0.68671879] | [0.14857395 0.58671878 0.71635841 0.59921877] | 13C NMR | 100 MHz | CDCl3 | 165.0, 141.0, 135.1, 134.8, 132.2, 129.3, 129.1, 125.4, 120.8, 117.2, 115.1, 58.8 | null | [(165.0, None, None), (141.0, None, None), (135.1, None, None), (134.8, None, None), (132.2, None, None), (129.3, None, None), (129.1, None, None), (125.4, None, None), (120.8, None, None), (117.2, None, None), (115.1, None, None), (58.8, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccccc2N[C@H]1c1ccc(Br)cc1 | 5 | 5 | [0.14995474 0.81953129 0.29466246 0.87578128] | [0.30543268 0.79609379 0.85001971 0.88203129] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.45 (m, 2H), 7.34-7.27 (m, 2H), 7.10-6.99 (m, 2H), 6.89 (td, J = 7.7, 1.5 Hz, 1H), 6.85-6.81 (m, 1H), 5.03 (d, J = 2.1 Hz, 1H), 4.23 (s, 1H) | null | [('m', [], '2H', 7.56, 7.45), ('m', [], '2H', 7.34, 7.27), ('m', [], '2H', 7.1, 6.99), ('td', ['7.7Hz', '1.5Hz'], '1H', 6.89, 6.89), ('m', [], '1H', 6.85, 6.81), ('d', ['2.1Hz'], '1H', 5.03, 5.03), ('s', [], '1H', 4.23, 4.23)] | 10 | 8 | 10 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccccc2N[C@H]1c1ccc(Br)cc1 | 5 | 5 | [0.14995474 0.81953129 0.29466246 0.87578128] | [0.30543268 0.79609379 0.85001971 0.88203129] | 13C NMR | 100 MHz | CDCl3 | 164.9, 141.0, 135.3, 132.3, 132.2, 129.4, 125.4, 123.3, 120.9, 117.2, 115.1, 58.9 | null | [(164.9, None, None), (141.0, None, None), (135.3, None, None), (132.3, None, None), (132.2, None, None), (129.4, None, None), (125.4, None, None), (123.3, None, None), (120.9, None, None), (117.2, None, None), (115.1, None, None), (58.9, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccccc2N[C@H]1c1cccs1 | 6 | 6 | [0.14995474 0.18789064 0.2675988 0.23671876] | [0.14857395 0.16923829 0.84946742 0.31132815] | 1H NMR | 400 MHz | CDCl3 | 7.27 (dd, J = 5.1, 1.3 Hz, 1H), 7.10-7.01 (m, 3H), 6.96 (dd, J = 5.1, 3.5 Hz, 1H), 6.90 (td, J = 7.7, 1.5 Hz, 1H), 6.83 (dd, J = 7.7, 1.6 Hz, 1H), 5.37 (d, J = 2.0 Hz, 1H), 4.40 (s, 1H) | null | [('dd', ['5.1Hz', '1.3Hz'], '1H', 7.27, 7.27), ('m', [], '3H', 7.1, 7.01), ('dd', ['5.1Hz', '3.5Hz'], '1H', 6.96, 6.96), ('td', ['7.7Hz', '1.5Hz'], '1H', 6.9, 6.9), ('dd', ['7.7Hz', '1.6Hz'], '1H', 6.83, 6.83), ('d', ['2.0Hz'], '1H', 5.37, 5.37), ('s', [], '1H', 4.4, 4.4)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c00425 | O=C1Oc2ccccc2N[C@H]1c1cccs1 | 6 | 6 | [0.14995474 0.18789064 0.2675988 0.23671876] | [0.14857395 0.16923829 0.84946742 0.31132815] | 13C NMR | 100 MHz | CDCl3 | 164.2, 141.0, 138.7, 131.6, 127.2, 127.0, 126.6, 125.4, 121.0, 117.1, 115.6, 55.3 | null | [(164.2, None, None), (141.0, None, None), (138.7, None, None), (131.6, None, None), (127.2, None, None), (127.0, None, None), (126.6, None, None), (125.4, None, None), (121.0, None, None), (117.1, None, None), (115.6, None, None), (55.3, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.4c00425 | C[C@@H]1Nc2ccccc2OC1=O | 6 | 6 | [0.15105939 0.37910157 0.2504769 0.42734377] | [0.1502309 0.3589844 0.84891508 0.48242191] | 1H NMR | 400 MHz | CDCl3 | 7.04-6.96 (m, 2H), 6.85 (td, J = 7.7, 1.5 Hz, 1H), 6.77 (dd, J = 7.8, 1.5 Hz, 1H), 3.98 (q, J = 6.6 Hz, 1H), 3.88 (s, 1H), 1.54 (d, J = 6.6 Hz, 3H) | null | [('m', [], '2H', 7.04, 6.96), ('td', ['7.7Hz', '1.5Hz'], '1H', 6.85, 6.85), ('dd', ['7.8Hz', '1.5Hz'], '1H', 6.77, 6.77), ('q', ['6.6Hz'], '1H', 3.98, 3.98), ('s', [], '1H', 3.88, 3.88), ('d', ['6.6Hz'], '3H', 1.54, 1.54)] | 9 | 7 | 9 |
10.1021_acs.orglett.4c00425 | C[C@@H]1Nc2ccccc2OC1=O | 6 | 6 | [0.15105939 0.37910157 0.2504769 0.42734377] | [0.1502309 0.3589844 0.84891508 0.48242191] | 13C NMR | 100 MHz | CDCl3 | 167.4, 141.5, 133.1, 125.0, 120.6, 117.0, 115.1, 50.7, 17.3 | null | [(167.4, None, None), (141.5, None, None), (133.1, None, None), (125.0, None, None), (120.6, None, None), (117.0, None, None), (115.1, None, None), (50.7, None, None), (17.3, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c00425 | CCCC[C@@H]1Nc2ccccc2OC1=O | 6 | 6 | [0.15078323 0.54765628 0.28858695 0.59765629] | [0.14249844 0.52968751 0.84836274 0.67343756] | 1H NMR | 400 MHz | CDCl3 | 7.14-6.89 (m, 2H), 6.84 (td, J = 7.8, 1.5 Hz, 1H), 6.77 (dd, J = 7.8, 1.5 Hz, 1H), 4.06-3.74 (m, 2H), 1.98-1.88 (m, 1H), 1.84-1.70 (m, 1H), 1.49-1.31 (m, 4H), 0.92 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.14, 6.89), ('td', ['7.8Hz', '1.5Hz'], '1H', 6.84, 6.84), ('dd', ['7.8Hz', '1.5Hz'], '1H', 6.77, 6.77), ('m', [], '2H', 4.06, 3.74), ('m', [], '1H', 1.98, 1.88), ('m', [], '1H', 1.84, 1.7), ('m', [], '4H', 1.49, 1.31), ('t', ['7.1Hz'], '3H', 0.92, 0.92)] | 15 | 10 | 15 |
10.1021_acs.orglett.4c00425 | CCCC[C@@H]1Nc2ccccc2OC1=O | 6 | 6 | [0.15078323 0.54765628 0.28858695 0.59765629] | [0.14249844 0.52968751 0.84836274 0.67343756] | 13C NMR | 100 MHz | CDCl3 | 166.8, 141.2, 132.5, 125.1, 120.4, 116.9, 115.2, 55.0, 31.1, 27.5, 22.5, 14.0 | null | [(166.8, None, None), (141.2, None, None), (132.5, None, None), (125.1, None, None), (120.4, None, None), (116.9, None, None), (115.2, None, None), (55.0, None, None), (31.1, None, None), (27.5, None, None), (22.5, None, None), (14.0, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.4c00425 | c1(CC[C@@H]2Nc3ccccc3OC2=O)ccccc1 | 6 | 6 | [0.15354483 0.73828132 0.28416839 0.78828129] | [0.13807988 0.72109376 0.84946742 0.86406253] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.27 (m, 2H), 7.25-7.19 (m, 3H), 7.08-6.89 (m, 2H), 6.83 (td, J = 7.7, 1.5 Hz, 1H), 6.69-6.62 (m, 1H), 3.97-3.87 (m, 1H), 3.77 (s, 1H), 2.91-2.74 (m, 2H), 2.34-2.24 (m, 1H), 2.13-2.02 (m, 1H) | null | [('m', [], '2H', 7.33, 7.27), ('m', [], '3H', 7.25, 7.19), ('m', [], '2H', 7.08, 6.89), ('td', ['7.7Hz', '1.5Hz'], '1H', 6.83, 6.83), ('m', [], '1H', 6.69, 6.62), ('m', [], '1H', 3.97, 3.87), ('s', [], '1H', 3.77, 3.77), ('m', [], '2H', 2.91, 2.74), ('m', [], '1H', 2.34, 2.24), ('m', [], '1H', 2.13, 2.02)] | 15 | 11 | 15 |
10.1021_acs.orglett.4c00425 | c1(CC[C@@H]2Nc3ccccc3OC2=O)ccccc1 | 6 | 6 | [0.15354483 0.73828132 0.28416839 0.78828129] | [0.13807988 0.72109376 0.84946742 0.86406253] | 13C NMR | 100 MHz | CDCl3 | 166.5, 141.1, 140.4, 132.2, 128.8, 128.5, 126.5, 125.0, 120.4, 116.8, 115.2, 54.5, 32.7, 31.8 | null | [(166.5, None, None), (141.1, None, None), (140.4, None, None), (132.2, None, None), (128.8, None, None), (128.5, None, None), (126.5, None, None), (125.0, None, None), (120.4, None, None), (116.8, None, None), (115.2, None, None), (54.5, None, None), (32.7, None, None), (31.8, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c00425 | CN1C(=O)[C@H](c2ccccc2)Nc2ccccc21 | 7 | 7 | [0.15409714 0.5386719 0.27422663 0.60507815] | [0.14526003 0.52226565 0.85057205 0.66445314] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.35 (m, 2H), 7.35-7.26 (m, 3H), 6.99-6.91 (m, 2H), 6.91-6.84 (m, 1H), 6.75 (dd, J = 7.6, 1.5 Hz, 1H), 5.06 (s, 1H), 4.38 (s, 1H), 3.39 (s, 3H) | null | [('m', [], '2H', 7.41, 7.35), ('m', [], '3H', 7.35, 7.26), ('m', [], '2H', 6.99, 6.91), ('m', [], '1H', 6.91, 6.84), ('dd', ['7.6Hz', '1.5Hz'], '1H', 6.75, 6.75), ('s', [], '1H', 5.06, 5.06), ('s', [], '1H', 4.38, 4.38), ('s', [], '3H', 3.39, 3.39)] | 14 | 10 | 14 |
10.1021_acs.orglett.4c00425 | CN1C(=O)[C@H](c2ccccc2)Nc2ccccc21 | 7 | 7 | [0.15409714 0.5386719 0.27422663 0.60507815] | [0.14526003 0.52226565 0.85057205 0.66445314] | 13C NMR | 100 MHz | CDCl3 | 166.1, 139.1, 134.5, 128.7, 128.3, 128.3, 127.1, 123.8, 119.5, 114.8, 114.0, 60.8, 29.3 | null | [(166.1, None, None), (139.1, None, None), (134.5, None, None), (128.7, None, None), (128.3, None, None), (128.3, None, None), (127.1, None, None), (123.8, None, None), (119.5, None, None), (114.8, None, None), (114.0, None, None), (60.8, None, None), (29.3, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c00425 | Cc1ccc(N2C(=O)[C@H](c3ccccc3)Nc3ccccc32)cc1 | 7 | 7 | [0.15409714 0.72890626 0.27477897 0.83515629] | [0.14912627 0.71250006 0.84946742 0.87265631] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J = 7.2 Hz, 2H), 7.33-7.20 (m, 5H), 7.07 (d, J = 7.9 Hz, 2H), 6.85 (t, J = 7.6 Hz, 1H), 6.67 (d, J = 7.8 Hz, 1H), 6.59 (t, J = 7.7 Hz, 1H), 6.30 (d, J = 8.1 Hz, 1H), 5.09 (s, 1H), 4.59 (s, 1H), 2.37 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 7.39, 7.39), ('m', [], '5H', 7.33, 7.2), ('d', ['7.9Hz'], '2H', 7.07, 7.07), ('t', ['7.6Hz'], '1H', 6.85, 6.85), ('d', ['7.8Hz'], '1H', 6.67, 6.67), ('t', ['7.7Hz'], '1H', 6.59, 6.59), ('d', ['8.1Hz'], '1H', 6.3, 6.3), ('s', [], '1H', 5.09, 5.09), ('s', [], '1H', 4.59, 4.59), ('s', [], '3H', 2.3... | 18 | 12 | 18 |
10.1021_acs.orglett.4c00425 | Cc1ccc(N2C(=O)[C@H](c3ccccc3)Nc3ccccc32)cc1 | 7 | 7 | [0.15409714 0.72890626 0.27477897 0.83515629] | [0.14912627 0.71250006 0.84946742 0.87265631] | 13C NMR | 100 MHz | CDCl3 | 165.8, 139.0, 138.3, 134.8, 134.1, 130.5, 129.5, 128.8, 128.6, 128.2, 127.0, 123.8, 119.1, 116.8, 114.4, 61.0, 21.3 | null | [(165.8, None, None), (139.0, None, None), (138.3, None, None), (134.8, None, None), (134.1, None, None), (130.5, None, None), (129.5, None, None), (128.8, None, None), (128.6, None, None), (128.2, None, None), (127.0, None, None), (123.8, None, None), (119.1, None, None), (116.8, None, None), (114.4, None, None), (61.... | 21 | 17 | 17 |
10.1021_acs.orglett.4c00425 | c1ccc([C@H]2COc3ccccc3N2)cc1 | 8 | 8 | [0.15382098 0.15644532 0.273122 0.20976564] | [0.1474693 0.13183595 0.84891508 0.27519532] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.32 (m, 5H), 6.90-6.79 (m, 2H), 6.76-6.65 (m, 2H), 4.52 (dd, J = 8.6, 3.0 Hz, 1H), 4.30 (dd, J = 10.6, 3.0 Hz, 1H), 4.09-3.94 (m, 2H) | null | [('m', [], '5H', 7.45, 7.32), ('m', [], '2H', 6.9, 6.79), ('m', [], '2H', 6.76, 6.65), ('dd', ['8.6Hz', '3.0Hz'], '1H', 4.52, 4.52), ('dd', ['10.6Hz', '3.0Hz'], '1H', 4.3, 4.3), ('m', [], '2H', 4.09, 3.94)] | 13 | 10 | 13 |
10.1021_acs.orglett.4c00425 | c1ccc([C@H]2COc3ccccc3N2)cc1 | 8 | 8 | [0.15382098 0.15644532 0.273122 0.20976564] | [0.1474693 0.13183595 0.84891508 0.27519532] | 13C NMR | 100 MHz | CDCl3 | 143.7, 139.3, 134.0, 129.0, 128.5, 127.3, 121.6, 119.1, 116.7, 115.5, 71.1, 54.4 | null | [(143.7, None, None), (139.3, None, None), (134.0, None, None), (129.0, None, None), (128.5, None, None), (127.3, None, None), (121.6, None, None), (119.1, None, None), (116.7, None, None), (115.5, None, None), (71.1, None, None), (54.4, None, None)] | 14 | 12 | 12 |
10.1021_jacs.0c03426 | [N+](c1ccc(SSCC)nc1)(=O)[O-] | 6 | 6 | [0.15422663 0.72812506 0.28606555 0.76406251] | [0.15090994 0.77148445 0.85018126 0.83750006] | 1H NMR | 300 MHz | CDCl3 | 9.24 (d, J = 2.6, 1H), 8.39 (dd, J = 8.9, 2.6, 1H), 7.92 (d, J = 8.9, 1H), 2.85 (q, J = 7.3, 2H), 1.34 (t, J = 7.3, 3H) | null | [('d', "['2.6Hz']", '1H', 9.24, 9.24), ('dd', "['8.9Hz', '2.6Hz']", '1H', 8.39, 8.39), ('d', "['8.9Hz']", '1H', 7.92, 7.92), ('q', "['7.3Hz']", '2H', 2.85, 2.85), ('t', "['7.3Hz']", '3H', 1.34, 1.34)] | 8 | 5 | 8 |
10.1021_jacs.0c03426 | [N+](c1ccc(SSCC)nc1)(=O)[O-] | 6 | 6 | [0.15422663 0.72812506 0.28606555 0.76406251] | [0.15090994 0.77148445 0.85018126 0.83750006] | 13C NMR | 75 MHz | CDCl3 | 169.40, 145.13, 141.97, 131.65, 119.16, 32.99, 14.34 | null | [(169.4, None, None), (145.13, None, None), (141.97, None, None), (131.65, None, None), (119.16, None, None), (32.99, None, None), (14.34, None, None)] | 7 | 7 | 7 |
10.1021_jacs.0c03426 | O=[N+]([O-])c1ccc(SSCc2ccccc2)nc1 | 7 | 7 | [0.15367385 0.12207032 0.31563946 0.15683594] | [0.15201551 0.16191407 0.85073401 0.22871094] | 1H NMR | 300 MHz | CDCl3 | 9.18 (d, J = 2.6, 1H), 8.15 (dd, J = 8.9, 2.6, 1H), 7.49 (d, J = 8.9, 1H), 7.30-7.24 (m, 2H), 7.24-7.17 (m, 3H), 4.04 (s, 2H) | null | [('d', "['2.6Hz']", '1H', 9.18, 9.18), ('dd', "['8.9Hz', '2.6Hz']", '1H', 8.15, 8.15), ('d', "['8.9Hz']", '1H', 7.49, 7.49), ('m', [], '2H', 7.3, 7.24), ('m', [], '3H', 7.24, 7.17), ('s', [], '2H', 4.04, 4.04)] | 10 | 7 | 10 |
10.1021_jacs.0c03426 | O=[N+]([O-])c1ccc(SSCc2ccccc2)nc1 | 7 | 7 | [0.15367385 0.12207032 0.31563946 0.15683594] | [0.15201551 0.16191407 0.85073401 0.22871094] | 13C NMR | 75 MHz | CDCl3 | 168.90, 144.86, 141.81, 136.10, 131.17, 129.50 (2C), 128.83 (2C), 128.04, 119.03, 77.36, 43.86 | null | [(168.9, None, None), (144.86, None, None), (141.81, None, None), (136.1, None, None), (131.17, None, None), (129.5, None, None), (128.83, None, None), (128.04, None, None), (119.03, None, None), (77.36, None, None), (43.86, None, None)] | 12 | 10 | 11 |
10.1021_jacs.0c03426 | [N+](c1ccc(SSCCC(=O)O)nc1)(=O)[O-] | 8 | 8 | [0.15395024 0.12207032 0.33028823 0.17089846] | [0.15146272 0.17490235 0.85128682 0.25859376] | 13C NMR | 75 MHz | CDCl3 | 177.25, 168.05, 145.34, 142.35, 131.91, 119.68, 33.69, 33.33 | null | [(177.25, None, None), (168.05, None, None), (145.34, None, None), (142.35, None, None), (131.91, None, None), (119.68, None, None), (33.69, None, None), (33.33, None, None)] | 8 | 8 | 8 |
10.1021_jacs.0c03426 | C=CP(=O)(OCC)SCC | 10 | 10 | [0.15367385 0.12226563 0.22664128 0.17656251] | [0.15090994 0.18134766 0.85073401 0.24687501] | 1H NMR | 300 MHz | CDCl3 | 6.40-5.98 (m, 3H), 4.30-4.06 (m, 2H), 2.89-2.72 (m, 2H), 1.41-1.30 (m, 6H) | null | [('m', [], '3H', 6.4, 5.98), ('m', [], '2H', 4.3, 4.06), ('m', [], '2H', 2.89, 2.72), ('m', [], '6H', 1.41, 1.3)] | 13 | 6 | 13 |
10.1021_jacs.0c03426 | C=CP(=O)(OCC)SCC | 10 | 10 | [0.15367385 0.12226563 0.22664128 0.17656251] | [0.15090994 0.18134766 0.85073401 0.24687501] | 13C NMR | 75 MHz | CDCl3 | 133.92 (d, J = 1.5 Hz), 131.82, 129.90, 61.83 (d, J = 6.7 Hz), 24.98 (d, J = 3.0 Hz), 16.51 (dd, J = 9.1, 6.1 Hz) | null | [(133.92, 'd', 1.5), (131.82, None, None), (129.9, None, None), (61.83, 'd', 6.7), (24.98, 'd', 3.0), (16.51, 'dd', [9.1, 6.1])] | 6 | 6 | 6 |
10.1021_jacs.0c03426 | C=CP(=O)(OCC)SCC | 10 | 10 | [0.15367385 0.12226563 0.22664128 0.17656251] | [0.15090994 0.18134766 0.85073401 0.24687501] | 31P NMR | 122 MHz | CDCl3 | 42.12 | null | [(42.12, None, None)] | 1 | 1 | 1 |
10.1021_jacs.0c03426 | C=CP(=O)(OCC)SCc1ccccc1 | 10 | 10 | [0.15395024 0.39921878 0.27666821 0.44062501] | [0.15146272 0.44609378 0.85128682 0.51171879] | 1H NMR | 300 MHz | CDCl3 | 7.39-7.18 (m, 5H), 6.34-5.88 (m, 3H), 4.29-3.90 (m, 4H), 1.31 (t, J = 7.0 Hz, 3H) | null | [('m', [], '5H', 7.39, 7.18), ('m', [], '3H', 6.34, 5.88), ('m', [], '4H', 4.29, 3.9), ('t', ['7.0Hz'], '3H', 1.31, 1.31)] | 15 | 8 | 15 |
10.1021_jacs.0c03426 | C=CP(=O)(OCC)SCc1ccccc1 | 10 | 10 | [0.15395024 0.39921878 0.27666821 0.44062501] | [0.15146272 0.44609378 0.85128682 0.51171879] | 13C NMR | 75 MHz | CDCl3 | 162.92, 137.01, 134.54, 130.53, 128.87, 128.59, 128.57, 127.56, 62.23, 34.37, 16.08 | null | [(162.92, None, None), (137.01, None, None), (134.54, None, None), (130.53, None, None), (128.87, None, None), (128.59, None, None), (128.57, None, None), (127.56, None, None), (62.23, None, None), (34.37, None, None), (16.08, None, None)] | 11 | 9 | 11 |
10.1021_jacs.0c03426 | C=CP(=O)(OCC)SCc1ccccc1 | 10 | 10 | [0.15395024 0.39921878 0.27666821 0.44062501] | [0.15146272 0.44609378 0.85128682 0.51171879] | 31P NMR | 122 MHz | CDCl3 | 42.69 | null | [(42.69, None, None)] | 1 | 1 | 1 |
10.1021_jacs.0c03426 | CCOP(=O)(C=C)SCCC(=O)O | 11 | 11 | [0.15367385 0.45546876 0.28578914 0.51718752] | [0.15090994 0.52421878 0.85128682 0.58984379] | 1H NMR | 600 MHz | CDCl3 | 9.25 (s, 1H), 6.38-6.07 (m, 3H), 4.26-4.13 (m, 2H), 3.09-2.96 (m, 2H), 2.74 (t, J = 7.2 Hz, 2H), 1.35 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 9.25, 9.25), ('m', [], '3H', 6.38, 6.07), ('m', [], '2H', 4.26, 4.13), ('m', [], '2H', 3.09, 2.96), ('t', ['7.2Hz'], '2H', 2.74, 2.74), ('t', ['7.1Hz'], '3H', 1.35, 1.35)] | 13 | 7 | 13 |
10.1021_jacs.0c03426 | CCOP(=O)(C=C)SCCC(=O)O | 11 | 11 | [0.15367385 0.45546876 0.28578914 0.51718752] | [0.15090994 0.52421878 0.85128682 0.58984379] | 13C NMR | 151 MHz | CDCl3 | 174.98, 134.92, 130.18 (d, J = 145.9 Hz), 62.52 (d, J = 6.9 Hz), 35.73 (d, J = 3.5 Hz), 25.02 (d, J = 2.8 Hz), 16.38 (d, J = 6.9 Hz) | null | [(174.98, None, None), (134.92, None, None), (130.18, 'd', 145.9), (62.52, 'd', 6.9), (35.73, 'd', 3.5), (25.02, 'd', 2.8), (16.38, 'd', 6.9)] | 7 | 7 | 7 |
10.1021_jacs.0c03426 | CCOP(=O)(C=C)SCCC(=O)O | 11 | 11 | [0.15367385 0.45546876 0.28578914 0.51718752] | [0.15090994 0.52421878 0.85128682 0.58984379] | 31P NMR | 243 MHz | CDCl3 | 43.17 | null | [(43.17, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.6b03807 | CC(CO)(NCCBr)c1nnnn1Cc1ccc(Cl)cc1 | 2 | 2 | [0.14685203 0.37656252 0.30760572 0.44296877] | [0.31341914 0.36582034 0.84825374 0.45625001] | 1H NMR | 500 MHz | CDCl3 | 7.33 (d, J = 8.4 Hz, 2H), 7.20 (d, J = 8.4 Hz, 2H), 6.10 (d, J = 15.3 Hz, 1H), 5.92 (d, J = 15.3 Hz, 1H), 4.07 (d, J = 11.6 Hz, 1H), 3.88 (d, J = 11.6 Hz, 1H), 3.46-3.33 (m, 2H), 3.31-3.21 (m, 1H), 2.99-2.89 (m, 1H), 2.89-2.79 (m, 1H), 2.11 (s, 1H), 1.32 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.33, 7.33), ('d', ['8.4Hz'], '2H', 7.2, 7.2), ('d', ['15.3Hz'], '1H', 6.1, 6.1), ('d', ['15.3Hz'], '1H', 5.92, 5.92), ('d', ['11.6Hz'], '1H', 4.07, 4.07), ('d', ['11.6Hz'], '1H', 3.88, 3.88), ('m', [], '2H', 3.46, 3.33), ('m', [], '1H', 3.31, 3.21), ('m', [], '1H', 2.99, 2.89), ('m', [], '1H', ... | 17 | 9 | 17 |
10.1021_acs.orglett.6b03807 | CC(CO)(NCCBr)c1nnnn1Cc1ccc(Cl)cc1 | 2 | 2 | [0.14685203 0.37656252 0.30760572 0.44296877] | [0.31341914 0.36582034 0.84825374 0.45625001] | 13C NMR | 126 MHz | CDCl3 | 157.2, 134.4, 133.0, 129.1, 128.8, 65.8, 57.3, 51.4, 43.8, 33.5, 21.8 | null | [(157.2, None, None), (134.4, None, None), (133.0, None, None), (129.1, None, None), (128.8, None, None), (65.8, None, None), (57.3, None, None), (51.4, None, None), (43.8, None, None), (33.5, None, None), (21.8, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.6b03807 | CC(C)c1ccc(Cn2nnnc2C(C)(CO)NCCBr)cc1 | 2 | 2 | [0.16264937 0.60000002 0.32757354 0.67656253] | [0.33515626 0.58710942 0.8477482 0.67773445] | 1H NMR | 500 MHz | CDCl3 | 7.20 (d, J = 8.1 Hz, 2H), 7.15 (d, J = 8.1 Hz, 2H), 6.04 (d, J = 15.2 Hz, 1H), 5.85 (d, J = 15.2 Hz, 1H), 4.04 (d, J = 11.8 Hz, 1H), 3.89 (dd, J = 11.8, 4.6 Hz, 1H), 3.37-3.25 (m, 2H), 3.08 (s, 1H), 2.96-2.84 (m, 2H), 2.80-2.71 (m, 1H), 2.03 (s, 1H), 1.33 (s, 3H), 1.21 (d, J = 6.0 Hz, 6H) | null | [('d', ['8.1Hz'], '2H', 7.2, 7.2), ('d', ['8.1Hz'], '2H', 7.15, 7.15), ('d', ['15.2Hz'], '1H', 6.04, 6.04), ('d', ['15.2Hz'], '1H', 5.85, 5.85), ('d', ['11.8Hz'], '1H', 4.04, 4.04), ('dd', ['11.8Hz', '4.6Hz'], '1H', 3.89, 3.89), ('m', [], '2H', 3.37, 3.25), ('s', [], '1H', 3.08, 3.08), ('m', [], '2H', 2.96, 2.84), ('m'... | 24 | 11 | 24 |
10.1021_acs.orglett.6b03807 | CC(C)c1ccc(Cn2nnnc2C(C)(CO)NCCBr)cc1 | 2 | 2 | [0.16264937 0.60000002 0.32757354 0.67656253] | [0.33515626 0.58710942 0.8477482 0.67773445] | 13C NMR | 126 MHz | CDCl3 | 157.1, 149.3, 131.8, 127.4, 127.0, 66.2, 57.1, 51.9, 44.0, 33.8, 33.4, 23.8, 21.9 | null | [(157.1, None, None), (149.3, None, None), (131.8, None, None), (127.4, None, None), (127.0, None, None), (66.2, None, None), (57.1, None, None), (51.9, None, None), (44.0, None, None), (33.8, None, None), (33.4, None, None), (23.8, None, None), (21.9, None, None)] | 16 | 13 | 13 |
10.1021_acs.orglett.6b03807 | CC(C)(C)CC(C)(C)n1nnnc1C(C)(CO)NCCBr | 3 | 3 | [0.13901656 0.38828127 0.27146141 0.44296877] | [0.13901656 0.35722659 0.84825374 0.54140627] | 1H NMR | 500 MHz | CDCl3 | 4.28 (d, J = 11.8 Hz, 1H), 3.77 (d, J = 11.8 Hz, 1H), 3.62-3.47 (m, 2H), 3.13-3.02 (m, 2H), 2.53 (d, J = 14.9 Hz, 1H), 2.00 (s, 3H), 1.91 (s, 3H), 1.74 (s, 2H), 1.40 (s, 3H), 0.76 (s, 9H) | null | [('d', ['11.8Hz'], '1H', 4.28, 4.28), ('d', ['11.8Hz'], '1H', 3.77, 3.77), ('m', [], '2H', 3.62, 3.47), ('m', [], '2H', 3.13, 3.02), ('d', ['14.9Hz'], '1H', 2.53, 2.53), ('s', [], '3H', 2.0, 2.0), ('s', [], '3H', 1.91, 1.91), ('s', [], '2H', 1.74, 1.74), ('s', [], '3H', 1.4, 1.4), ('s', [], '9H', 0.76, 0.76)] | 28 | 9 | 27 |
10.1021_acs.orglett.6b03807 | CC(C)(C)CC(C)(C)n1nnnc1C(C)(CO)NCCBr | 3 | 3 | [0.13901656 0.38828127 0.27146141 0.44296877] | [0.13901656 0.35722659 0.84825374 0.54140627] | 13C NMR | 126 MHz | CDCl3 | 159.0, 67.8, 66.1, 58.9, 53.2, 43.3, 33.3, 31.8, 31.7, 30.8, 30.6, 29.9, 21.3 | null | [(159.0, None, None), (67.8, None, None), (66.1, None, None), (58.9, None, None), (53.2, None, None), (43.3, None, None), (33.3, None, None), (31.8, None, None), (31.7, None, None), (30.8, None, None), (30.6, None, None), (29.9, None, None), (21.3, None, None)] | 14 | 11 | 13 |
10.1021_acs.orglett.6b03807 | Cc1ccc(S(=O)(=O)Cn2nnnc2C(C)(CBr)NCCO)cc1 | 3 | 3 | [0.1647978 0.60000002 0.28637409 0.69140633] | [0.14963236 0.55312502 0.84724267 0.7882813 ] | 1H NMR | 500 MHz | CDCl3 | 7.69 (d, J = 8.1 Hz, 2H), 7.39 (d, J = 8.1 Hz, 2H), 6.55 (d, J = 14.3 Hz, 1H), 6.15 (d, J = 14.3 Hz, 1H), 4.05 (dd, J = 11.8, 5.3 Hz, 1H), 3.89 (dd, J = 11.8, 5.3 Hz, 1H), 3.56-3.47 (m, 2H), 3.01-2.92 (m, 3H), 2.47 (s, 3H), 2.25 (s, 1H), 1.60 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.69, 7.69), ('d', ['8.1Hz'], '2H', 7.39, 7.39), ('d', ['14.3Hz'], '1H', 6.55, 6.55), ('d', ['14.3Hz'], '1H', 6.15, 6.15), ('dd', ['11.8Hz', '5.3Hz'], '1H', 4.05, 4.05), ('dd', ['11.8Hz', '5.3Hz'], '1H', 3.89, 3.89), ('m', [], '2H', 3.56, 3.47), ('m', [], '3H', 3.01, 2.92), ('s', [], '3H', 2.47,... | 20 | 10 | 20 |
10.1021_acs.orglett.6b03807 | Cc1ccc(S(=O)(=O)Cn2nnnc2C(C)(CBr)NCCO)cc1 | 3 | 3 | [0.1647978 0.60000002 0.28637409 0.69140633] | [0.14963236 0.55312502 0.84724267 0.7882813 ] | 13C NMR | 126 MHz | CDCl3 | 158.7, 146.4, 133.7, 130.2, 129.1, 66.8, 66.5, 58.3, 43.7, 33.6, 22.2, 21.8 | null | [(158.7, None, None), (146.4, None, None), (133.7, None, None), (130.2, None, None), (129.1, None, None), (66.8, None, None), (66.5, None, None), (58.3, None, None), (43.7, None, None), (33.6, None, None), (22.2, None, None), (21.8, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.6b03807 | Cc1ccc(S(=O)(=O)Cn2nnnc2C(C)(CBr)NCCO)cc1 | 3 | 3 | [0.1647978 0.60000002 0.28637409 0.69140633] | [0.14963236 0.55312502 0.84724267 0.7882813 ] | 13C NMR | 126 MHz | CDCl3 | 158.7, 146.4, 133.7, 130.2, 129.1, 66.8, 66.5, 58.3, 43.7, 33.6, 22.2, 21.8 | null | [(158.7, None, None), (146.4, None, None), (133.7, None, None), (130.2, None, None), (129.1, None, None), (66.8, None, None), (66.5, None, None), (58.3, None, None), (43.7, None, None), (33.6, None, None), (22.2, None, None), (21.8, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.6b03807 | COc1ccc(Cn2nnnc2C2(C)COCCN2)cc1 | 4 | 4 | [0.13901656 0.6554688 0.28763787 0.72265633] | [0.1405331 0.62695316 0.84926471 0.83750006] | 1H NMR | 500 MHz | CDCl3 | 7.23 (d, J = 8.6 Hz, 2H), 6.88 (d, J = 8.6 Hz, 2H), 5.92 (d, J = 14.7 Hz, 1H), 5.84 (d, J = 14.7 Hz, 1H), 4.57 (d, J = 11.6 Hz, 1H), 3.81 (s, 3H), 3.72 (dt, J = 11.3, 3.3 Hz, 1H), 3.55 (ddd, J = 11.3, 10.0, 2.8 Hz, 1H), 3.43 (d, J = 11.6 Hz, 1H), 2.82 (dt, J = 13.9, 2.9 Hz, 1H), 2.62-2.51 (m, 1H), 1.71 (s, 1H), 1.20 (s... | null | [('d', ['8.6Hz'], '2H', 7.23, 7.23), ('d', ['8.6Hz'], '2H', 6.88, 6.88), ('d', ['14.7Hz'], '1H', 5.92, 5.92), ('d', ['14.7Hz'], '1H', 5.84, 5.84), ('d', ['11.6Hz'], '1H', 4.57, 4.57), ('s', [], '3H', 3.81, 3.81), ('dt', ['11.3Hz', '3.3Hz'], '1H', 3.72, 3.72), ('ddd', ['11.3Hz', '10.0Hz', '2.8Hz'], '1H', 3.55, 3.55), ('... | 19 | 9 | 19 |
10.1021_acs.orglett.6b03807 | COc1ccc(Cn2nnnc2C2(C)COCCN2)cc1 | 4 | 4 | [0.13901656 0.6554688 0.28763787 0.72265633] | [0.1405331 0.62695316 0.84926471 0.83750006] | 13C NMR | 126 MHz | CDCl3 | 159.6, 156.7, 129.2, 126.7, 114.1, 74.4, 67.6, 55.3, 52.9, 51.6, 41.9, 24.2 | null | [(159.6, None, None), (156.7, None, None), (129.2, None, None), (126.7, None, None), (114.1, None, None), (74.4, None, None), (67.6, None, None), (55.3, None, None), (52.9, None, None), (51.6, None, None), (41.9, None, None), (24.2, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.6b03807 | CC1(c2nnnn2CCc2ccccc2)COCCN1 | 6 | 6 | [0.15721508 0.21777346 0.28207722 0.26894533] | [0.14862133 0.08549805 0.84926471 0.17421877] | 13C NMR | 126 MHz | CDCl3 | 157.0, 134.8, 128.8, 128.4, 127.8, 74.4, 67.4, 52.8, 52.0, 41.8, 24.2 | null | [(157.0, None, None), (134.8, None, None), (128.8, None, None), (128.4, None, None), (127.8, None, None), (74.4, None, None), (67.4, None, None), (52.8, None, None), (52.0, None, None), (41.8, None, None), (24.2, None, None)] | 14 | 12 | 11 |
10.1021_acs.orglett.6b03807 | CC1(c2nnnn2CCc2ccccc2)COCCN1 | 6 | 6 | [0.15721508 0.21777346 0.28207722 0.26894533] | [0.14862133 0.08549805 0.84926471 0.17421877] | 1H NMR | 500 MHz | CDCl3 | 7.26-7.21 (m, 2H), 7.21-7.17 (m, 1H), 7.13-7.09 (m, 2H), 5.05-4.84 (m, 2H), 4.43 (d, J = 11.6 Hz, 1H), 3.58 (dt, J = 11.4, 3.4 Hz, 1H), 3.53-3.42 (m, 1H), 3.38 (d, J = 11.6 Hz, 1H), 3.29-3.23 (m, 2H), 2.76 (dt, J = 14.0, 3.1 Hz, 1H), 2.45-2.33 (m, 1H), 1.17 (s, 3H) | null | [('m', [], '2H', 7.26, 7.21), ('m', [], '1H', 7.21, 7.17), ('m', [], '2H', 7.13, 7.09), ('m', [], '2H', 5.05, 4.84), ('d', ['11.6Hz'], '1H', 4.43, 4.43), ('dt', ['11.4Hz', '3.4Hz'], '1H', 3.58, 3.58), ('m', [], '1H', 3.53, 3.42), ('d', ['11.6Hz'], '1H', 3.38, 3.38), ('m', [], '2H', 3.29, 3.23), ('dt', ['14.0Hz', '3.1Hz... | 19 | 10 | 18 |
10.1021_acs.orglett.6b03807 | CC1(c2nnnn2CCc2ccccc2)COCCN1 | 6 | 6 | [0.15721508 0.21777346 0.28207722 0.26894533] | [0.14862133 0.08549805 0.84926471 0.17421877] | 13C NMR | 126 MHz | CDCl3 | 157.0, 137.1, 128.9, 128.8, 127.0, 74.4, 67.5, 52.6, 50.1, 41.7, 36.2, 24.0 | null | [(157.0, None, None), (137.1, None, None), (128.9, None, None), (128.8, None, None), (127.0, None, None), (74.4, None, None), (67.5, None, None), (52.6, None, None), (50.1, None, None), (41.7, None, None), (36.2, None, None), (24.0, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.6b03807 | Cc1ccc(Cn2nnnc2C2(C)COCCN2)cc1 | 6 | 6 | [0.1511489 0.42265628 0.29623164 0.48281252] | [0.14912685 0.38085941 0.84825374 0.56835941] | 1H NMR | 500 MHz | CDCl3 | 7.21-7.07 (m, 4H), 6.00-5.81 (m, 2H), 4.53 (d, J = 11.6 Hz, 1H), 3.66 (dt, J = 11.3, 3.6 Hz, 1H), 3.56-3.44 (m, 1H), 3.40 (d, J = 11.6 Hz, 1H), 2.86-2.75 (m, 1H), 2.57-2.45 (m, 1H), 2.31 (s, 3H), 1.18 (s, 3H) | null | [('m', [], '4H', 7.21, 7.07), ('m', [], '2H', 6.0, 5.81), ('d', ['11.6Hz'], '1H', 4.53, 4.53), ('dt', ['11.3Hz', '3.6Hz'], '1H', 3.66, 3.66), ('m', [], '1H', 3.56, 3.44), ('d', ['11.6Hz'], '1H', 3.4, 3.4), ('m', [], '1H', 2.86, 2.75), ('m', [], '1H', 2.57, 2.45), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 1.18, 1.18)... | 19 | 9 | 18 |
10.1021_acs.orglett.6b03807 | Cc1ccc(Cn2nnnc2C2(C)COCCN2)cc1 | 6 | 6 | [0.1511489 0.42265628 0.29623164 0.48281252] | [0.14912685 0.38085941 0.84825374 0.56835941] | 13C NMR | 126 MHz | CDCl3 | 156.9, 138.2, 131.8, 129.5, 127.7, 74.4, 67.5, 52.9, 51.9, 41.8, 24.2, 21.1 | null | [(156.9, None, None), (138.2, None, None), (131.8, None, None), (129.5, None, None), (127.7, None, None), (74.4, None, None), (67.5, None, None), (52.9, None, None), (51.9, None, None), (41.8, None, None), (24.2, None, None), (21.1, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.6b03807 | CC1(c2nnnn2C(C)(C)C)COCCN1 | 6 | 6 | [0.17263328 0.61328129 0.25452667 0.66640627] | [0.14255515 0.57695316 0.84825374 0.71523439] | 1H NMR | 500 MHz | CDCl3 | 4.71 (d, J = 11.5 Hz, 1H), 3.76-3.62 (m, 1H), 3.62-3.49 (m, 2H), 2.93-2.82 (m, 1H), 2.74-2.59 (m, 1H), 1.83 (s, 9H), 1.44 (s, 3H) | null | [('d', ['11.5Hz'], '1H', 4.71, 4.71), ('m', [], '1H', 3.76, 3.62), ('m', [], '2H', 3.62, 3.49), ('m', [], '1H', 2.93, 2.82), ('m', [], '1H', 2.74, 2.59), ('s', [], '9H', 1.83, 1.83), ('s', [], '3H', 1.44, 1.44)] | 19 | 6 | 18 |
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