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_chem.201500210 | Cc1cc(C)c(C(O)CNC(C)(C)C)c(C)c1 | 5 | 5 | [0.11829045 0.24843752 0.28207722 0.31054689] | [0.11475184 0.34804689 0.87757355 0.41679691] | 1H NMR | 400 MHz | CDCl3 | 6.82 (s, 2H), 5.01 (dd, J = 10.8, 3.5 Hz, 1H), 2.89 (t, J = 11.4 Hz, 1H), 2.71 (dd, J = 12.0, 3.5 Hz, 1H), 2.41 (s, 6H), 2.25 (s, 3H), 1.13 (s, 9H) | null | [('s', [], '2H', 6.82, 6.82), ('dd', ['10.8Hz', '3.5Hz'], '1H', 5.01, 5.01), ('t', ['11.4Hz'], '1H', 2.89, 2.89), ('dd', ['12.0Hz', '3.5Hz'], '1H', 2.71, 2.71), ('s', [], '6H', 2.41, 2.41), ('s', [], '3H', 2.25, 2.25), ('s', [], '9H', 1.13, 1.13)] | 25 | 8 | 23 |
10.1002_chem.201500210 | Cc1cc(C)c(C(O)CNC(C)(C)C)c(C)c1 | 5 | 5 | [0.11829045 0.24843752 0.28207722 0.31054689] | [0.11475184 0.34804689 0.87757355 0.41679691] | 13C NMR | 125 MHz | CDCl3 | 136.6 (C), 136.5 (C), 134.8 (C), 130.2 (CH), 70.3 (CH), 50.6 (C), 46.2 (CH2), 29.2 (CH3), 21.0 (CH3), 20.8 (CH3) | null | [(136.6, None, None), (136.5, None, None), (134.8, None, None), (130.2, None, None), (70.3, None, None), (50.6, None, None), (46.2, None, None), (29.2, None, None), (21.0, None, None), (20.8, None, None)] | 15 | 10 | 10 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccc(Cl)cc1 | 5 | 5 | [0.11879597 0.55703127 0.29698991 0.62109379] | [0.11525736 0.65937505 0.87959569 0.72734378] | 1H NMR | 400 MHz | CDCl3 | 7.31 (s, 4H), 4.55 (dd, J = 8.8, 3.6 Hz, 1H), 2.89 (dd, J = 12.0, 3.6 Hz, 1H), 2.52 (dd, J = 12.0, 8.8 Hz, 1H), 1.10 (s, 9H) | null | [('s', [], '4H', 7.31, 7.31), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.55, 4.55), ('dd', ['12.0Hz', '3.6Hz'], '1H', 2.89, 2.89), ('dd', ['12.0Hz', '8.8Hz'], '1H', 2.52, 2.52), ('s', [], '9H', 1.1, 1.1)] | 18 | 7 | 16 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccc(Cl)cc1 | 5 | 5 | [0.11879597 0.55703127 0.29698991 0.62109379] | [0.11525736 0.65937505 0.87959569 0.72734378] | 13C NMR | 125 MHz | CDCl3 | 141.6 (C), 133.1 (C), 128.6 (CH), 127.3 (CH), 71.6 (CH), 50.7 (C), 50.3 (CH2), 29.2 (CH3) | null | [(141.6, None, None), (133.1, None, None), (128.6, None, None), (127.3, None, None), (71.6, None, None), (50.7, None, None), (50.3, None, None), (29.2, None, None)] | 12 | 8 | 8 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccccc1Br | 6 | 6 | [0.11829045 0.09140625 0.26413146 0.15332032] | [0.11525736 0.18945314 0.8826287 0.22304689] | 1H NMR | 400 MHz | CDCl3 | 7.63 (dd, J = 7.8, 1.2 Hz, 1H), 7.49 (dd, J = 7.8, 1.2 Hz, 1H), 7.33 (t, J = 7.8 Hz, 1H), 7.11 (td, J = 7.8, 1.4 Hz, 1H), 4.95 (dd, J = 8.8, 3.6 Hz, 1H), 3.03 (dd, J = 12.0, 3.6 Hz, 1H), 2.45 (dd, J = 12.0, 8.8 Hz, 1H), 1.09 (s, 9H) | null | [('dd', ['7.8Hz', '1.2Hz'], '1H', 7.63, 7.63), ('dd', ['7.8Hz', '1.2Hz'], '1H', 7.49, 7.49), ('t', ['7.8Hz'], '1H', 7.33, 7.33), ('td', ['7.8Hz', '1.4Hz'], '1H', 7.11, 7.11), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.95, 4.95), ('dd', ['12.0Hz', '3.6Hz'], '1H', 3.03, 3.03), ('dd', ['12.0Hz', '8.8Hz'], '1H', 2.45, 2.45), ('s',... | 18 | 9 | 16 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccccc1Br | 6 | 6 | [0.11829045 0.09140625 0.26413146 0.15332032] | [0.11525736 0.18945314 0.8826287 0.22304689] | 13C NMR | 125 MHz | CDCl3 | 142.4 (C), 132.5 (CH), 128.7 (CH), 127.8 (CH), 127.7 (CH), 121.8 (C), 71.1 (CH), 50.6 (C), 48.2 (CH2), 29.1 (CH3) | null | [(142.4, None, None), (132.5, None, None), (128.7, None, None), (127.8, None, None), (127.7, None, None), (121.8, None, None), (71.1, None, None), (50.6, None, None), (48.2, None, None), (29.1, None, None)] | 12 | 10 | 10 |
10.1002_chem.201500210 | C(c1ccc(C(O)CNC(C)(C)C)cc1)#N | 6 | 6 | [0.11829045 0.41406254 0.30078127 0.47968755] | [0.11424633 0.52031253 0.87757355 0.58750002] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J = 8.0 Hz, 2H), 7.46 (d, J = 8.0 Hz, 2H), 4.65 (dd, J = 8.8, 3.6 Hz, 1H), 2.86 (dd, J = 12.0, 3.6 Hz, 1H), 2.51 (dd, J = 12.0, 8.8 Hz, 1H), 1.06 (s, 9H) | null | [('d', ['8.0Hz'], '2H', 7.6, 7.6), ('d', ['8.0Hz'], '2H', 7.46, 7.46), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.65, 4.65), ('dd', ['12.0Hz', '3.6Hz'], '1H', 2.86, 2.86), ('dd', ['12.0Hz', '8.8Hz'], '1H', 2.51, 2.51), ('s', [], '9H', 1.06, 1.06)] | 18 | 7 | 16 |
10.1002_chem.201500210 | C(c1ccc(C(O)CNC(C)(C)C)cc1)#N | 6 | 6 | [0.11829045 0.41406254 0.30078127 0.47968755] | [0.11424633 0.52031253 0.87757355 0.58750002] | 13C NMR | 125 MHz | CDCl3 | 148.8 (C), 132.2 (CH), 126.5 (CH), 119.0 (C), 111.0 (C), 71.4 (CH), 50.6 (C), 49.9 (CH2), 29.0 (CH3) | null | [(148.8, None, None), (132.2, None, None), (126.5, None, None), (119.0, None, None), (111.0, None, None), (71.4, None, None), (50.6, None, None), (49.9, None, None), (29.0, None, None)] | 13 | 9 | 9 |
10.1002_chem.201500210 | COC(=O)c1ccc(C(O)CNC(C)(C)C)cc1 | 6 | 6 | [0.1185432 0.72734378 0.33237594 0.7960938 ] | [0.11424633 0.83593758 0.8826287 0.90468752] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 8.4 Hz, 2H), 7.40 (d, J = 8.4 Hz, 2H), 4.66 (dd, J = 8.8, 3.6 Hz, 1H), 3.87 (s, 3H), 2.80 (dd, J = 12.0, 3.6 Hz, 1H), 2.55 (dd, J = 12.0, 8.8 Hz, 1H), 1.04 (s, 9H) | null | [('d', ['8.4Hz'], '2H', 7.97, 7.97), ('d', ['8.4Hz'], '2H', 7.4, 7.4), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.66, 4.66), ('s', [], '3H', 3.87, 3.87), ('dd', ['12.0Hz', '3.6Hz'], '1H', 2.8, 2.8), ('dd', ['12.0Hz', '8.8Hz'], '1H', 2.55, 2.55), ('s', [], '9H', 1.04, 1.04)] | 21 | 8 | 19 |
10.1002_chem.201500210 | COC(=O)c1ccc(C(O)CNC(C)(C)C)cc1 | 6 | 6 | [0.1185432 0.72734378 0.33237594 0.7960938 ] | [0.11424633 0.83593758 0.8826287 0.90468752] | 13C NMR | 125 MHz | CDCl3 | 167.0 (C), 148.8 (C), 129.7 (CH), 129.1 (C), 125.8 (CH), 71.8 (CH), 52.1 (CH3), 50.4 (C), 50.1 (CH2), 29.0 (CH3) | null | [(167.0, None, None), (148.8, None, None), (129.7, None, None), (129.1, None, None), (125.8, None, None), (71.8, None, None), (52.1, None, None), (50.4, None, None), (50.1, None, None), (29.0, None, None)] | 14 | 10 | 10 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccc(C(F)(F)F)cc1 | 7 | 7 | [0.11930148 0.24843752 0.30482538 0.31757815] | [0.11424633 0.33750002 0.88161773 0.42265628] | 1H NMR | 400 MHz | CDCl3 | 7.59 (d, J = 8.0 Hz, 2H), 7.47 (d, J = 8.0 Hz, 2H), 4.67 (dd, J = 8.8, 3.6 Hz, 1H), 2.87 (dd, J = 12.0, 3.6 Hz, 1H), 2.56 (dd, J = 12.0, 8.8 Hz, 1H), 1.08 (s, 9H) | null | [('d', ['8.0Hz'], '2H', 7.59, 7.59), ('d', ['8.0Hz'], '2H', 7.47, 7.47), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.67, 4.67), ('dd', ['12.0Hz', '3.6Hz'], '1H', 2.87, 2.87), ('dd', ['12.0Hz', '8.8Hz'], '1H', 2.56, 2.56), ('s', [], '9H', 1.08, 1.08)] | 18 | 7 | 16 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccccc1C(F)(F)F | 7 | 7 | [0.11829045 0.58046877 0.2643842 0.64140628] | [0.11525736 0.66054689 0.63492649 0.67617189] | 1H NMR | 400 MHz | CDCl3 | 7.83 (d, J = 8.0 Hz, 1H), 7.61 (d, J = 8.0 Hz, 1H), 7.57 (t, J = 7.6 Hz, 1H), 7.36 (t, J = 7.6 Hz, 1H), 4.95 (dd, J = 9.2, 3.2 Hz, 1H), 2.92 (dd, J = 12.0, 3.2 Hz, 1H), 2.45 (dd, J = 12.0, 9.2 Hz, 1H), 1.10 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 7.83, 7.83), ('d', ['8.0Hz'], '1H', 7.61, 7.61), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('t', ['7.6Hz'], '1H', 7.36, 7.36), ('dd', ['9.2Hz', '3.2Hz'], '1H', 4.95, 4.95), ('dd', ['12.0Hz', '3.2Hz'], '1H', 2.92, 2.92), ('dd', ['12.0Hz', '9.2Hz'], '1H', 2.45, 2.45), ('s', [], '9H', 1.1, 1.1)] | 18 | 9 | 16 |
10.1002_chem.201500210 | [N+](c1ccc(C(O)C[NH2+]C(C)(C)C)cc1)(=O)[O-] | 8 | 8 | [0.1185432 0.0919922 0.35234376 0.15996095] | [0.11475184 0.18349611 0.65969674 0.19902345] | 1H NMR | not_known | DMSO-d6 | 9.63 (br, 1H), 8.68 (br, 1H), 8.25 (d, J = 8.0 Hz, 2H), 7.73 (d, J = 8.0 Hz, 2H), 6.52 (br, 1H), 5.20 (d, J = 8.8 Hz, 1H), 3.00-3.20 (m, 1H), 2.80-2.98 (m, 1H), 1.32 (s, 9H) | null | [('br', [], '1H', 9.63, 9.63), ('br', [], '1H', 8.68, 8.68), ('d', ['8.0Hz'], '2H', 8.25, 8.25), ('d', ['8.0Hz'], '2H', 7.73, 7.73), ('br', [], '1H', 6.52, 6.52), ('d', ['8.8Hz'], '1H', 5.2, 5.2), ('m', [], '1H', 3.2, 3.0), ('m', [], '1H', 2.98, 2.8), ('s', [], '9H', 1.32, 1.32)] | 19 | 7 | 19 |
10.1002_chem.201500210 | [N+](c1ccc(C(O)C[NH2+]C(C)(C)C)cc1)(=O)[O-] | 8 | 8 | [0.1185432 0.0919922 0.35234376 0.15996095] | [0.11475184 0.18349611 0.65969674 0.19902345] | 13C NMR | not_known | DMSO-d6 | 149.4 (C), 147.0 (C), 127.5 (CH), 123.5 (CH), 67.2 (CH), 56.5 (C), 48.0 (CH2), 25.0 (CH3) | null | [(149.4, None, None), (147.0, None, None), (127.5, None, None), (123.5, None, None), (67.2, None, None), (56.5, None, None), (48.0, None, None), (25.0, None, None)] | 12 | 8 | 8 |
10.1002_chem.201500210 | [N+](c1cc(C(O)C[NH2+]C(C)(C)C)ccc1F)(=O)[O-] | 8 | 8 | [0.11879597 0.42578129 0.35638789 0.48984377] | [0.11525736 0.51367191 0.72541365 0.52929691] | 1H NMR | not_known | DMSO-d6 | 9.54 (br, 1H), 8.72 (br, 1H), 8.21 (dd, J = 7.3, 2.1 Hz, 1H), 7.87-7.93 (m, 1H), 7.63 (dd, J = 11.1, 8.8 Hz, 1H), 6.56 (br, 1H), 5.17 (d, J = 9.0 Hz, 1H), 3.14 (d, J = 11.0 Hz, 1H), 2.98 (t, J = 10.0 Hz, 1H), 1.32 (s, 9H) | null | [('br', [], '1H', 9.54, 9.54), ('br', [], '1H', 8.72, 8.72), ('dd', ['7.3Hz', '2.1Hz'], '1H', 8.21, 8.21), ('m', [], '1H', 7.93, 7.87), ('dd', ['11.1Hz', '8.8Hz'], '1H', 7.63, 7.63), ('br', [], '1H', 6.56, 6.56), ('d', ['9.0Hz'], '1H', 5.17, 5.17), ('d', ['11.0Hz'], '1H', 3.14, 3.14), ('t', ['10.0Hz'], '1H', 2.98, 2.98... | 18 | 8 | 18 |
10.1002_chem.201500210 | C#CCOc1cccc(C(O)CNC(C)(C)C)c1 | 9 | 9 | [0.11955423 0.42031252 0.34602483 0.48125003] | [0.11626839 0.50312505 0.63088241 0.51875005] | 1H NMR | 400 MHz | CDCl3 | 7.28 (t, J = 7.6 Hz, 1H), 7.04 (s, 1H), 7.00 (d, J = 7.6 Hz, 1H), 6.89 (dd, J = 7.6, 2.4 Hz, 1H), 4.71 (d, J = 2.4 Hz, 2H), 4.63 (dd, J = 8.8, 3.6 Hz, 1H), 2.87 (dd, J = 11.6, 3.6 Hz, 1H), 2.62 (dd, J = 11.6, 8.8 Hz, 1H), 2.53 (t, J = 2.4 Hz, 1H), 1.10 (s, 9H) | null | [('t', ['7.6Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 7.04, 7.04), ('d', ['7.6Hz'], '1H', 7.0, 7.0), ('dd', ['7.6Hz', '2.4Hz'], '1H', 6.89, 6.89), ('d', ['2.4Hz'], '2H', 4.71, 4.71), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.63, 4.63), ('dd', ['11.6Hz', '3.6Hz'], '1H', 2.87, 2.87), ('dd', ['11.6Hz', '8.8Hz'], '1H', 2.62, 2.62)... | 21 | 11 | 19 |
10.1002_chem.201500210 | C#CCOc1cccc(C(O)CNC(C)(C)C)c1 | 9 | 9 | [0.11955423 0.42031252 0.34602483 0.48125003] | [0.11626839 0.50312505 0.63088241 0.51875005] | 13C NMR | 125 MHz | CDCl3 | 157.7 (C), 145.2 (C), 129.4 (CH), 119.1 (CH), 113.7 (CH), 112.4 (CH), 78.7 (C), 75.6 (CH), 72.0 (CH), 55.8 (CH2), 50.4 (C), 50.2 (CH2), 29.1 (CH3) | null | [(157.7, None, None), (145.2, None, None), (129.4, None, None), (119.1, None, None), (113.7, None, None), (112.4, None, None), (78.7, None, None), (75.6, None, None), (72.0, None, None), (55.8, None, None), (50.4, None, None), (50.2, None, None), (29.1, None, None)] | 15 | 13 | 13 |
10.1002_chem.201500210 | COc1cc(OC)cc(C(O)CNC(C)(C)C)c1 | 10 | 10 | [0.11829045 0.09169922 0.30431987 0.1803711 ] | [0.11525736 0.3042969 0.88313423 0.40898441] | 1H NMR | 400 MHz | CDCl3 | 6.54 (d, J = 2.4 Hz, 2H), 6.37 (s, 1H), 4.54 (dd, J = 8.4, 3.6 Hz, 1H), 3.80 (s, 6H), 2.90 (dd, J = 11.8, 3.6 Hz, 1H), 2.59 (dd, J = 11.8, 8.4 Hz, 1H), 1.10 (s, 9H) | null | [('d', ['2.4Hz'], '2H', 6.54, 6.54), ('s', [], '1H', 6.37, 6.37), ('dd', ['8.4Hz', '3.6Hz'], '1H', 4.54, 4.54), ('s', [], '6H', 3.8, 3.8), ('dd', ['11.8Hz', '3.6Hz'], '1H', 2.9, 2.9), ('dd', ['11.8Hz', '8.4Hz'], '1H', 2.59, 2.59), ('s', [], '9H', 1.1, 1.1)] | 23 | 8 | 21 |
10.1002_chem.201500210 | COc1cc(OC)cc(C(O)CNC(C)(C)C)c1 | 10 | 10 | [0.11829045 0.09169922 0.30431987 0.1803711 ] | [0.11525736 0.3042969 0.88313423 0.40898441] | 13C NMR | 125 MHz | CDCl3 | 160.8 (C), 146.1 (C), 103.7 (CH), 99.3 (CH), 72.1 (CH), 55.3 (CH), 50.4 (C), 50.2 (CH2), 29.0 (CH3) | null | [(160.8, None, None), (146.1, None, None), (103.7, None, None), (99.3, None, None), (72.1, None, None), (55.3, None, None), (50.4, None, None), (50.2, None, None), (29.0, None, None)] | 14 | 9 | 9 |
10.1002_chem.201500210 | CC(=O)Nc1ccc(C(O)C[NH2+]C(C)(C)C)cc1.[Cl-] | 10 | 10 | [0.11803769 0.42734377 0.36093753 0.50156252] | [0.11272979 0.52421878 0.88970598 0.6273438 ] | 1H NMR | 400 MHz | D2O | 7.38-7.45 (m, 4H), 4.93 (dd, J = 9.6, 3.2 Hz, 1H), 3.28 (dd, J = 12.5, 3.2 Hz, 1H), 3.19 (dd, J = 12.5, 9.6 Hz, 1H), 2.13 (s, 3H), 1.35 (s, 9H) | null | [('m', [], '4H', 7.45, 7.38), ('dd', ['9.6Hz', '3.2Hz'], '1H', 4.93, 4.93), ('dd', ['12.5Hz', '3.2Hz'], '1H', 3.28, 3.28), ('dd', ['12.5Hz', '9.6Hz'], '1H', 3.19, 3.19), ('s', [], '3H', 2.13, 2.13), ('s', [], '9H', 1.35, 1.35)] | 23 | 9 | 19 |
10.1002_chem.201500210 | CC(=O)Nc1ccc(C(O)C[NH2+]C(C)(C)C)cc1.[Cl-] | 10 | 10 | [0.11803769 0.42734377 0.36093753 0.50156252] | [0.11272979 0.52421878 0.88970598 0.6273438 ] | 13C NMR | 125 MHz | D2O | 173.0 (C), 137.0 (C), 136.6 (C), 126.7 (CH), 122.2 (CH), 69.0 (CH), 57.4 (C), 47.3 (CH2), 24.7 (CH3), 22.7 (CH3) | null | [(173.0, None, None), (137.0, None, None), (136.6, None, None), (126.7, None, None), (122.2, None, None), (69.0, None, None), (57.4, None, None), (47.3, None, None), (24.7, None, None), (22.7, None, None)] | 14 | 10 | 10 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccc2c(c1)OCO2 | 11 | 11 | [0.1185432 0.09189454 0.29951749 0.15419922] | [0.1132353 0.17656251 0.8826287 0.26171877] | 1H NMR | 400 MHz | CDCl3 | 6.87 (d, J = 0.8 Hz, 1H), 6.79 (d, J = 8 Hz, 1H), 6.74 (d, J = 8 Hz, 1H), 5.91 (s, 2H), 4.54 (dd, J = 9.2, 3.6 Hz, 1H), 2.76 (dd, J = 11.6, 3.6 Hz, 1H), 2.56 (dd, J = 11.6, 9.2 Hz, 1H), 1.07 (s, 9H) | null | [('d', ['0.8Hz'], '1H', 6.87, 6.87), ('d', ['8Hz'], '1H', 6.79, 6.79), ('d', ['8Hz'], '1H', 6.74, 6.74), ('s', [], '2H', 5.91, 5.91), ('dd', ['9.2Hz', '3.6Hz'], '1H', 4.54, 4.54), ('dd', ['11.6Hz', '3.6Hz'], '1H', 2.76, 2.76), ('dd', ['11.6Hz', '9.2Hz'], '1H', 2.56, 2.56), ('s', [], '9H', 1.07, 1.07)] | 19 | 9 | 17 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccc2c(c1)OCO2 | 11 | 11 | [0.1185432 0.09189454 0.29951749 0.15419922] | [0.1132353 0.17656251 0.8826287 0.26171877] | 13C NMR | 125 MHz | CDCl3 | 147.7 (C), 146.8 (C), 137.5 (C), 119.1 (C), 108.1 (CH), 106.5 (CH), 101.0 (CH2), 72.0 (CH), 50.5 (C), 50.4 (CH2), 29.0 (CH3) | null | [(147.7, None, None), (146.8, None, None), (137.5, None, None), (119.1, None, None), (108.1, None, None), (106.5, None, None), (101.0, None, None), (72.0, None, None), (50.5, None, None), (50.4, None, None), (29.0, None, None)] | 13 | 11 | 11 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)CCc1ccccc1 | 11 | 11 | [0.11879597 0.41875003 0.30482538 0.47968755] | [0.11525736 0.51718752 0.88060666 0.58593754] | 1H NMR | 400 MHz | CDCl3 | 7.16-7.30 (m, 5H), 3.53-3.57 (m, 1H), 2.66-2.86 (m, 5H), 2.40 (dd, J = 11.8, 9.3 Hz, 1H), 1.73-1.79 (m, 2H), 1.08 (s, 9H) | null | [('m', [], '5H', 7.3, 7.16), ('m', [], '1H', 3.57, 3.53), ('m', [], '5H', 2.86, 2.66), ('dd', ['11.8Hz', '9.3Hz'], '1H', 2.4, 2.4), ('m', [], '2H', 1.79, 1.73), ('s', [], '9H', 1.08, 1.08)] | 23 | 10 | 23 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)CCc1ccccc1 | 11 | 11 | [0.11879597 0.41875003 0.30482538 0.47968755] | [0.11525736 0.51718752 0.88060666 0.58593754] | 13C NMR | 125 MHz | CDCl3 | 142.3 (C), 128.5 (CH), 128.3 (CH), 125.7 (CH), 69.3 (CH), 50.4 (C), 48.2 (CH2), 37.1 (CH2), 32.1 (CH2), 29.0 (CH3) | null | [(142.3, None, None), (128.5, None, None), (128.3, None, None), (125.7, None, None), (69.3, None, None), (50.4, None, None), (48.2, None, None), (37.1, None, None), (32.1, None, None), (29.0, None, None)] | 14 | 10 | 10 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)C1CCCCC1 | 11 | 11 | [0.11829045 0.72460945 0.26387869 0.78632817] | [0.11374082 0.82187506 0.88212326 0.85625003] | 1H NMR | 400 MHz | CDCl3 | 3.19 (ddd, J = 3.4, 3.2, 3.0 Hz, 1H), 2.75 (dd, J = 11.6, 3.2 Hz, 1H), 2.36 (dd, J = 11.6, 3.0 Hz, 1H), 1.89-1.92 (m, 1H), 1.65-1.77 (m, 4 H), 1.12-1.36 (m, 4H), 1.09 (s, 9H), 0.82-1.05 (m, 2H) | null | [('ddd', ['3.4Hz', '3.2Hz', '3.0Hz'], '1H', 3.19, 3.19), ('dd', ['11.6Hz', '3.2Hz'], '1H', 2.75, 2.75), ('dd', ['11.6Hz', '3.0Hz'], '1H', 2.36, 2.36), ('m', [], '1H', 1.92, 1.89), ('m', [], '4H', 1.77, 1.65), ('m', [], '4H', 1.36, 1.12), ('s', [], '9H', 1.09, 1.09), ('m', [], '2H', 1.05, 0.82)] | 25 | 9 | 23 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)C1CCCCC1 | 11 | 11 | [0.11829045 0.72460945 0.26387869 0.78632817] | [0.11374082 0.82187506 0.88212326 0.85625003] | 13C NMR | 125 MHz | CDCl3 | 74.3 (CH), 50.4 (C), 45.5 (CH2), 42.5 (CH), 29.4 (CH3), 29.1 (CH2), 28.9 (CH2), 26.7 (CH2), 26.3 (CH2), 26.2 (CH2) | null | [(74.3, None, None), (50.4, None, None), (45.5, None, None), (42.5, None, None), (29.4, None, None), (29.1, None, None), (28.9, None, None), (26.7, None, None), (26.3, None, None), (26.2, None, None)] | 12 | 8 | 10 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)C(Cl)(Cl)Cl | 12 | 12 | [0.11829045 0.24843752 0.25579046 0.30390628] | [0.11576287 0.34414064 0.88010112 0.41210941] | 1H NMR | 400 MHz | CDCl3 | 4.03 (t, J = 5.6 Hz, 1H), 3.05 (dd, J = 5.6 Hz, J = 13.6 Hz, 1H), 2.96 (dd, J = 13.6, 5.6 Hz, 1H), 1.14 (s, 9H) | null | [('t', ['5.6Hz'], '1H', 4.03, 4.03), ('dd', "['5.6Hz', '13.6Hz']", '1H', 3.05, 3.05), ('dd', ['13.6Hz', '5.6Hz'], '1H', 2.96, 2.96), ('s', [], '9H', 1.14, 1.14)] | 14 | 5 | 12 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)C(Cl)(Cl)Cl | 12 | 12 | [0.11829045 0.24843752 0.25579046 0.30390628] | [0.11576287 0.34414064 0.88010112 0.41210941] | 13C NMR | 125 MHz | CDCl3 | 103.1 (C), 79.1 (CH), 51.4 (C), 42.5 (CH2), 29.2 (CH3) | null | [(103.1, None, None), (79.1, None, None), (51.4, None, None), (42.5, None, None), (29.2, None, None)] | 7 | 5 | 5 |
10.1002_chem.201500210 | C/C=C(\C)C(O)CNC(C)(C)C | 12 | 12 | [0.11829045 0.53476565 0.26362592 0.58867191] | [0.11374082 0.60937504 0.88363977 0.6945313 ] | 1H NMR | 400 MHz | CDCl3 | 5.55 (dd, J = 12.0, 6.0 Hz, 1H), 3.90 (dd, J = 8.5, 3.5 Hz, 1H), 2.68 (dd, J = 11.5, 3.5 Hz, 1H), 2.50 (dd, J = 11.5, 9.0 Hz, 1H), 1.62 (s, 3H), 1.61 (s, 3H), 1.09 (s, 9H) | null | [('dd', ['12.0Hz', '6.0Hz'], '1H', 5.55, 5.55), ('dd', ['8.5Hz', '3.5Hz'], '1H', 3.9, 3.9), ('dd', ['11.5Hz', '3.5Hz'], '1H', 2.68, 2.68), ('dd', ['11.5Hz', '9.0Hz'], '1H', 2.5, 2.5), ('s', [], '3H', 1.62, 1.62), ('s', [], '3H', 1.61, 1.61), ('s', [], '9H', 1.09, 1.09)] | 21 | 8 | 19 |
10.1002_chem.201500210 | C/C=C(\C)C(O)CNC(C)(C)C | 12 | 12 | [0.11829045 0.53476565 0.26362592 0.58867191] | [0.11374082 0.60937504 0.88363977 0.6945313 ] | 13C NMR | 125 MHz | CDCl3 | 136.1 (C), 120.7 (CH), 75.4 (CH), 50.3 (C), 46.5 (CH2), 29.3 (CH3), 13.2 (CH3), 12.0 (CH3) | null | [(136.1, None, None), (120.7, None, None), (75.4, None, None), (50.3, None, None), (46.5, None, None), (29.3, None, None), (13.2, None, None), (12.0, None, None)] | 10 | 8 | 8 |
10.1002_chem.201500210 | Cc1ccc(S(=O)(=O)n2c3c(c(C(CNC(C)(C)C)O)c2)cccc3)cc1 | 13 | 13 | [0.11879597 0.09150391 0.28864892 0.16650391] | [0.11424633 0.20585939 0.87959569 0.27460938] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 8.0 Hz, 1H), 7.76 (d, J = 8.0 Hz, 2H), 7.59 (d, J = 8.0 Hz, 1H), 7.55 (s, 1H), 7.31 (t, J = 8.0 Hz, 1H), 7.17-7.26 (m, 3H), 4.85 (dd, J = 8.4, 3.2 Hz, 1H), 2.99 (dd, J = 12.0, 3.2 Hz, 1H), 2.80 (dd, J = 12.0, 8.4 Hz, 1H), 2.32 (s, 3H), 1.10 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 7.98, 7.98), ('d', ['8.0Hz'], '2H', 7.76, 7.76), ('d', ['8.0Hz'], '1H', 7.59, 7.59), ('s', [], '1H', 7.55, 7.55), ('t', ['8.0Hz'], '1H', 7.31, 7.31), ('m', [], '3H', 7.26, 7.17), ('dd', ['8.4Hz', '3.2Hz'], '1H', 4.85, 4.85), ('dd', ['12.0Hz', '3.2Hz'], '1H', 2.99, 2.99), ('dd', ['12.0Hz', '8.4Hz... | 26 | 13 | 24 |
10.1002_chem.201500210 | Cc1ccc(S(=O)(=O)n2c3c(c(C(CNC(C)(C)C)O)c2)cccc3)cc1 | 13 | 13 | [0.11879597 0.09150391 0.28864892 0.16650391] | [0.11424633 0.20585939 0.87959569 0.27460938] | 13C NMR | 125 MHz | CDCl3 | 145.0 (C), 135.6 (C), 135.3 (C), 130.0 (CH), 129.1 (C), 127.0 (CH), 124.8 (CH), 124.4 (C), 123.2 (CH), 123.1 (CH), 120.3 (CH), 113.9 (CH), 66.4 (CH), 50.6 (C), 48.0 (CH2), 29.1 (CH3), 21.7 (CH3) | null | [(145.0, None, None), (135.6, None, None), (135.3, None, None), (130.0, None, None), (129.1, None, None), (127.0, None, None), (124.8, None, None), (124.4, None, None), (123.2, None, None), (123.1, None, None), (120.3, None, None), (113.9, None, None), (66.4, None, None), (50.6, None, None), (48.0, None, None), (29.1, ... | 21 | 17 | 17 |
10.1002_chem.201500210 | Cn1ccnc1C(O)CNC(C)(C)C | 13 | 13 | [0.1185432 0.46679691 0.25857078 0.52539066] | [0.11626839 0.54726564 0.87656258 0.6324219 ] | 1H NMR | 400 MHz | CDCl3 | 6.87 (s, 1H), 6.79 (s, 1H), 4.73 (dd, J = 6.8, 4.4 Hz, 1H), 3.70 (s, 3H), 3.21 (dd, J = 12.0, 6.8 Hz, 1H), 2.98 (dd, J = 12.0, 4.4 Hz, 1H), 1.13 (s, 9H) | null | [('s', [], '1H', 6.87, 6.87), ('s', [], '1H', 6.79, 6.79), ('dd', ['6.8Hz', '4.4Hz'], '1H', 4.73, 4.73), ('s', [], '3H', 3.7, 3.7), ('dd', ['12.0Hz', '6.8Hz'], '1H', 3.21, 3.21), ('dd', ['12.0Hz', '4.4Hz'], '1H', 2.98, 2.98), ('s', [], '9H', 1.13, 1.13)] | 19 | 8 | 17 |
10.1002_chem.201500210 | Cn1ccnc1C(O)CNC(C)(C)C | 13 | 13 | [0.1185432 0.46679691 0.25857078 0.52539066] | [0.11626839 0.54726564 0.87656258 0.6324219 ] | 13C NMR | 125 MHz | CDCl3 | 148.1 (C), 126.8 (CH), 121.8 (CH), 64.5 (CH), 50.9 (C), 45.8 (CH2), 33.2 (CH3), 28.9 (CH3) | null | [(148.1, None, None), (126.8, None, None), (121.8, None, None), (64.5, None, None), (50.9, None, None), (45.8, None, None), (33.2, None, None), (28.9, None, None)] | 10 | 8 | 8 |
10.1002_chem.201500210 | CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)c1 | 14 | 14 | [0.11879597 0.09218751 0.32150737 0.15644532] | [0.11424633 0.18007814 0.88313423 0.42109376] | 1H NMR | 400 MHz | CD3OD | 7.36 (dd, J = 1.5 Hz, 1H), 7.18 (dd, J = 8.5, 1.5 Hz, 1H), 6.80 (d, J = 8.5 Hz, 1H), 4.82 (dd, J = 10.5, 3.5 Hz, 1H), 4.66 (s, 2H), 3.08 (dd, J = 12.5, 3.5 Hz, 1H), 3.02 (dd, J = 12.5, 10.5 Hz, 1H), 1.91 (s, 3H), 1.37 (s, 9H) | null | [('dd', ['1.5Hz'], '1H', 7.36, 7.36), ('dd', ['8.5Hz', '1.5Hz'], '1H', 7.18, 7.18), ('d', ['8.5Hz'], '1H', 6.8, 6.8), ('dd', ['10.5Hz', '3.5Hz'], '1H', 4.82, 4.82), ('s', [], '2H', 4.66, 4.66), ('dd', ['12.5Hz', '3.5Hz'], '1H', 3.08, 3.08), ('dd', ['12.5Hz', '10.5Hz'], '1H', 3.02, 3.02), ('s', [], '3H', 1.91, 1.91), ('... | 22 | 11 | 20 |
10.1002_chem.201500210 | CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)c1 | 14 | 14 | [0.11879597 0.09218751 0.32150737 0.15644532] | [0.11424633 0.18007814 0.88313423 0.42109376] | 13C NMR | 125 MHz | CD3OD | 180.0 (C), 156.2 (C), 133.1 (C), 129.0 (C), 127.0 (CH), 126.9 (CH), 115.9 (CH), 70.7 (CH), 60.7 (CH2), 57.6 (C), 49.8 (CH2), 25.9 (CH3), 24.0 (CH3) | null | [(180.0, None, None), (156.2, None, None), (133.1, None, None), (129.0, None, None), (127.0, None, None), (126.9, None, None), (115.9, None, None), (70.7, None, None), (60.7, None, None), (57.6, None, None), (49.8, None, None), (25.9, None, None), (24.0, None, None)] | 13 | 11 | 13 |
10.1002_chem.201500210 | CC(C)(C)CC(C)(C)NCC(O)c1ccc(Br)cc1 | 14 | 14 | [0.11879597 0.6117188 0.33818937 0.67734381] | [0.11374082 0.68281255 0.88768384 0.76796877] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 8.4 Hz, 2H), 7.23 (d, J = 8.4 Hz, 2H), 4.54 (dd, J = 8.4, 3.6 Hz, 1H), 2.83 (dd, J = 11.6, 3.6 Hz, 1H), 2.53 (dd, J = 11.6, 8.4 Hz, 1H), 1.38 (s, 2H), 1.11 (s, 6H), 0.98 (s, 9H) | null | [('d', ['8.4Hz'], '2H', 7.45, 7.45), ('d', ['8.4Hz'], '2H', 7.23, 7.23), ('dd', ['8.4Hz', '3.6Hz'], '1H', 4.54, 4.54), ('dd', ['11.6Hz', '3.6Hz'], '1H', 2.83, 2.83), ('dd', ['11.6Hz', '8.4Hz'], '1H', 2.53, 2.53), ('s', [], '2H', 1.38, 1.38), ('s', [], '6H', 1.11, 1.11), ('s', [], '9H', 0.98, 0.98)] | 26 | 9 | 24 |
10.1002_chem.201500210 | CC(C)(C)CC(C)(C)NCC(O)c1ccc(Br)cc1 | 14 | 14 | [0.11879597 0.6117188 0.33818937 0.67734381] | [0.11374082 0.68281255 0.88768384 0.76796877] | 13C NMR | 125 MHz | CDCl3 | 142.4 (C), 131.4 (CH), 127.6 (CH), 121.1 (C), 71.6 (CH), 54.3 (C), 53.8 (C), 49.8 (CH2), 31.8 (CH3), 31.7 (CH2), 29.0 (CH3), 28.7 (CH3) | null | [(142.4, None, None), (131.4, None, None), (127.6, None, None), (121.1, None, None), (71.6, None, None), (54.3, None, None), (53.8, None, None), (49.8, None, None), (31.8, None, None), (31.7, None, None), (29.0, None, None), (28.7, None, None)] | 16 | 11 | 12 |
10.1002_chem.201500210 | CC(C)(C)CC(C)(C)NCC(O)C1CCCCC1 | 15 | 15 | [0.11829045 0.09140625 0.30406713 0.15312501] | [0.11475184 0.17500001 0.88111219 0.26054689] | 1H NMR | 400 MHz | CDCl3 | 3.17 (dd, J = 9.0, 4.5 Hz, 1H), 2.75 (dd, J = 11.5, 3.0 Hz, 1H), 2.35 (t, J = 10.5 Hz, 1H), 1.80-1.95 (m, 1H), 1.60-1.75 (m, 4H), 1.41 (s, 2H), 1.29-1.33 (m, 4H), 1.12 (s, 6H), 1.01-1.07 (m, 2H), 1.01 (s, 9H) | null | [('dd', ['9.0Hz', '4.5Hz'], '1H', 3.17, 3.17), ('dd', ['11.5Hz', '3.0Hz'], '1H', 2.75, 2.75), ('t', ['10.5Hz'], '1H', 2.35, 2.35), ('m', [], '1H', 1.95, 1.8), ('m', [], '4H', 1.75, 1.6), ('s', [], '2H', 1.41, 1.41), ('m', [], '4H', 1.33, 1.29), ('s', [], '6H', 1.12, 1.12), ('m', [], '2H', 1.07, 1.01), ('s', [], '9H', 1... | 33 | 11 | 31 |
10.1002_chem.201500210 | CC(C)(C)CC(C)(C)NCC(O)C1CCCCC1 | 15 | 15 | [0.11829045 0.09140625 0.30406713 0.15312501] | [0.11475184 0.17500001 0.88111219 0.26054689] | 13C NMR | 125 MHz | CDCl3 | 74.3 (CH), 54.2 (C), 54.0(CH2), 45.0 (CH2), 42.4 (CH), 31.9 (CH3), 31.7 (C), 29.3 (CH3), 29.0 (CH2), 28.9 (CH2), 28.7 (CH3), 26.6 (CH2), 26.3 (CH2), 26.2 (CH2) | null | [(74.3, None, None), (54.2, None, None), (54.0, None, None), (45.0, None, None), (42.4, None, None), (31.9, None, None), (31.7, None, None), (29.3, None, None), (29.0, None, None), (28.9, None, None), (28.7, None, None), (26.6, None, None), (26.3, None, None), (26.2, None, None)] | 16 | 11 | 14 |
10.1002_chem.201500210 | [N+](c1ccc(C(O)C[NH2+]C(c2ccccc2)(C)C)cc1)(=O)[O-] | 15 | 15 | [0.11879597 0.41718751 0.35638789 0.48437504] | [0.11525736 0.50859378 0.88363977 0.59218752] | 1H NMR | not_known | DMSO-d6 | 10.36 (br, 1H), 9.28 (br, 1H), 8.16 (d, J = 8.8 Hz, 2H), 7.71 (d, J = 7.6 Hz, 2H), 7.56 (d, J = 8.8 Hz, 2H), 7.42 (t, J = 7.2 Hz, 2H), 7.35 (t, J = 7.2 Hz, 1H), 6.50 (d, J = 2.8 Hz, 1H), 5.18 (d, J = 9.2 Hz, 1H), 2.70-2.85 (m, 1H), 2.45-2.60 (m, 1H), 1.78 (d, J = 7.2 Hz, 6H) | null | [('br', [], '1H', 10.36, 10.36), ('br', [], '1H', 9.28, 9.28), ('d', ['8.8Hz'], '2H', 8.16, 8.16), ('d', ['7.6Hz'], '2H', 7.71, 7.71), ('d', ['8.8Hz'], '2H', 7.56, 7.56), ('t', ['7.2Hz'], '2H', 7.42, 7.42), ('t', ['7.2Hz'], '1H', 7.35, 7.35), ('d', ['2.8Hz'], '1H', 6.5, 6.5), ('d', ['9.2Hz'], '1H', 5.18, 5.18), ('m', [... | 21 | 10 | 21 |
10.1002_chem.201500210 | [N+](c1ccc(C(O)C[NH2+]C(c2ccccc2)(C)C)cc1)(=O)[O-] | 15 | 15 | [0.11879597 0.41718751 0.35638789 0.48437504] | [0.11525736 0.50859378 0.88363977 0.59218752] | 13C NMR | not_known | DMSO-d6 | 149.1 (C), 147.0 (C), 139.5 (C), 128.8 (CH), 128.5 (CH), 127.2 (CH), 126.5 (CH), 123.5 (CH), 68.0 (CH), 61.2 (C), 49.6 (CH2), 25.8 (CH3), 24.9 (CH3) | null | [(149.1, None, None), (147.0, None, None), (139.5, None, None), (128.8, None, None), (128.5, None, None), (127.2, None, None), (126.5, None, None), (123.5, None, None), (68.0, None, None), (61.2, None, None), (49.6, None, None), (25.8, None, None), (24.9, None, None)] | 17 | 12 | 13 |
10.1002_chem.201500210 | CCCCCCC(O)CNC(C)(C)c1ccccc1 | 16 | 16 | [0.11930148 0.09125977 0.32403495 0.14707032] | [0.11626839 0.1881836 0.88161773 0.25703126] | 1H NMR | 400 MHz | CDCl3 | 7.43 (d, J = 7.6 Hz, 2H), 7.33 (t, J = 7.6 Hz, 2H), 7.22 (t, J = 7.6 Hz, 1H), 3.47-3.55 (m, 1H), 2.47 (dd, J = 11.6, 3.2 Hz, 1H), 2.16 (dd, J = 11.6, 9.2 Hz, 1H), 1.48 (d, J = 5.6 Hz, 6H), 1.25-1.37 (m, 10H), 0.89 (t, J = 6.5 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.43, 7.43), ('t', ['7.6Hz'], '2H', 7.33, 7.33), ('t', ['7.6Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 3.55, 3.47), ('dd', ['11.6Hz', '3.2Hz'], '1H', 2.47, 2.47), ('dd', ['11.6Hz', '9.2Hz'], '1H', 2.16, 2.16), ('d', ['5.6Hz'], '6H', 1.48, 1.48), ('m', [], '10H', 1.37, 1.25), ('t', ['6.5Hz'], '3H',... | 29 | 14 | 27 |
10.1002_chem.201500210 | CCCCCCC(O)CNC(C)(C)c1ccccc1 | 16 | 16 | [0.11930148 0.09125977 0.32403495 0.14707032] | [0.11626839 0.1881836 0.88161773 0.25703126] | 13C NMR | 125 MHz | CDCl3 | 147.4 (C), 128.3 (CH), 126.4 (CH), 125.7 (CH), 70.6 (CH), 55.6 (C), 48.9 (CH2), 35.2 (CH2), 31.8 (CH2), 29.8 (CH3), 29.4 (CH3), 29.4 (CH2), 25.7 (CH2), 22.6 (CH2), 14.1 (CH3) | null | [(147.4, None, None), (128.3, None, None), (126.4, None, None), (125.7, None, None), (70.6, None, None), (55.6, None, None), (48.9, None, None), (35.2, None, None), (31.8, None, None), (29.8, None, None), (29.4, None, None), (29.4, None, None), (25.7, None, None), (22.6, None, None), (14.1, None, None)] | 17 | 14 | 15 |
10.1002_chem.201500210 | OC(CNC1CCCCC1)c1ccc(F)cc1 | 16 | 16 | [0.11904872 0.41250002 0.308364 0.47656254] | [0.11475184 0.51796877 0.86999083 0.5851563 ] | 1H NMR | 400 MHz | CDCl3 | 7.30 (dd, J = 8.4, 5.2 Hz, 2H), 7.02 (t, J = 8.4 Hz, 2H), 4.63 (dd, J = 9.4, 3.6 Hz, 1H), 2.87 (dd, J = 12.0, 3.6 Hz, 1H), 2.60 (dd, J = 12.0, 9.4, 1H), 2.35-2.44 (m, 1H), 1.80-1.89 (m, 2H), 1.64-1.73 (m, 2H), 1.55-1.62 (m, 1H), 1.00-1.23 (m, 5H) | null | [('dd', ['8.4Hz', '5.2Hz'], '2H', 7.3, 7.3), ('t', ['8.4Hz'], '2H', 7.02, 7.02), ('dd', ['9.4Hz', '3.6Hz'], '1H', 4.63, 4.63), ('dd', ['12.0Hz', '3.6Hz'], '1H', 2.87, 2.87), ('dd', "['12.0Hz', '9.4Hz']", '1H', 2.6, 2.6), ('m', [], '1H', 2.44, 2.35), ('m', [], '2H', 1.89, 1.8), ('m', [], '2H', 1.73, 1.64), ('m', [], '1H... | 20 | 10 | 18 |
10.1002_chem.201500210 | c1(CCC(O)CNC2CCCCC2)ccccc1 | 17 | 17 | [0.11930148 0.09189454 0.2982537 0.15341798] | [0.11576287 0.19179689 0.87757355 0.26015627] | 1H NMR | 400 MHz | CDCl3 | 7.15-7.29 (m, 5H), 3.50-3.65 (m, 1H), 2.68-2.83 (m, 3H), 2.38-2.45 (m, 2H), 1.62-1.88 (m, 7H), 0.98-1.28 (m, 5H) | null | [('m', [], '5H', 7.29, 7.15), ('m', [], '1H', 3.65, 3.5), ('m', [], '3H', 2.83, 2.68), ('m', [], '2H', 2.45, 2.38), ('m', [], '7H', 1.88, 1.62), ('m', [], '5H', 1.28, 0.98)] | 25 | 13 | 23 |
10.1002_chem.201500210 | c1(CCC(O)CNC2CCCCC2)ccccc1 | 17 | 17 | [0.11930148 0.09189454 0.2982537 0.15341798] | [0.11576287 0.19179689 0.87757355 0.26015627] | 13C NMR | 125 MHz | CDCl3 | 142.4 (C), 128.5 (CH), 128.4 (CH), 125.8 (CH), 69.2 (CH), 56.7 (CH), 52.5 (CH2), 37.0 (CH2), 34.1 (CH2), 33.7 (CH2), 32.2 (CH2), 26.2 (CH2), 25.1 (CH2) | null | [(142.4, None, None), (128.5, None, None), (128.4, None, None), (125.8, None, None), (69.2, None, None), (56.7, None, None), (52.5, None, None), (37.0, None, None), (34.1, None, None), (33.7, None, None), (32.2, None, None), (26.2, None, None), (25.1, None, None)] | 16 | 12 | 13 |
10.1002_chem.201500210 | CC(C)NCC(O)c1ccc(Cl)c(Cl)c1 | 17 | 17 | [0.11829045 0.41445314 0.29673715 0.47929691] | [0.11525736 0.48710941 0.88060666 0.57148442] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 1.6 Hz, 1H), 7.39 (d, J = 8.4 Hz, 1H), 7.17 (dd, J = 8.4, 1.6 Hz, 1H), 4.59 (dd, J = 8.8, 3.6 Hz, 1H), 2.88 (dd, J = 12.4, 3.6 Hz, 1H), 2.80-2.95 (m, 1H), 2.55 (dd, J = 12.0, 8.8 Hz, 1H), 1.00-1.10 (m, 6H) | null | [('d', ['1.6Hz'], '1H', 7.46, 7.46), ('d', ['8.4Hz'], '1H', 7.39, 7.39), ('dd', ['8.4Hz', '1.6Hz'], '1H', 7.17, 7.17), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.59, 4.59), ('dd', ['12.4Hz', '3.6Hz'], '1H', 2.88, 2.88), ('m', [], '1H', 2.95, 2.8), ('dd', ['12.0Hz', '8.8Hz'], '1H', 2.55, 2.55), ('m', [], '6H', 1.1, 1.0)] | 15 | 9 | 13 |
10.1002_chem.201500210 | CC(C)NCC(O)c1ccc(Cl)c(Cl)c1 | 17 | 17 | [0.11829045 0.41445314 0.29673715 0.47929691] | [0.11525736 0.48710941 0.88060666 0.57148442] | 13C NMR | 125 MHz | CDCl3 | 143.5 (C), 132.6 (C), 131.2 (C), 130.4 (CH), 127.9 (CH), 125.2 (CH), 70.8 (CH), 54.5 (CH2), 48.8 (CH), 23.3 (CH3), 23.1 (CH3) | null | [(143.5, None, None), (132.6, None, None), (131.2, None, None), (130.4, None, None), (127.9, None, None), (125.2, None, None), (70.8, None, None), (54.5, None, None), (48.8, None, None), (23.3, None, None), (23.1, None, None)] | 11 | 10 | 11 |
10.1002_chem.201500210 | CC(C)NCC(O)CCc1ccccc1 | 17 | 17 | [0.1185432 0.72812506 0.30457264 0.7882813 ] | [0.11424633 0.86250005 0.88060666 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.22-7.26 (m, 2H), 7.12-7.18 (m, 3H), 3.45-3.60 (m, 1H), 2.66-2.80 (m, 4H), 2.39 (dd, J = 12.0, 9.6 Hz, 1H), 1.60-1.75 (m, 2H), 1.02 (d, J = 6.4 Hz, 6H) | null | [('m', [], '2H', 7.26, 7.22), ('m', [], '3H', 7.18, 7.12), ('m', [], '1H', 3.6, 3.45), ('m', [], '4H', 2.8, 2.66), ('dd', ['12.0Hz', '9.6Hz'], '1H', 2.39, 2.39), ('m', [], '2H', 1.75, 1.6), ('d', ['6.4Hz'], '6H', 1.02, 1.02)] | 21 | 11 | 19 |
10.1002_chem.201500210 | CC(C)NCC(O)CCc1ccccc1 | 17 | 17 | [0.1185432 0.72812506 0.30457264 0.7882813 ] | [0.11424633 0.86250005 0.88060666 0.89531253] | 13C NMR | 125 MHz | CDCl3 | 142.3 (C), 128.5 (CH), 128.4 (CH), 125.8 (CH), 69.1 (CH), 53.0 (CH2), 48.8 (CH), 37.1 (CH2), 32.1 (CH2), 23.2 (CH3), 23.0 (CH3) | null | [(142.3, None, None), (128.5, None, None), (128.4, None, None), (125.8, None, None), (69.1, None, None), (53.0, None, None), (48.8, None, None), (37.1, None, None), (32.1, None, None), (23.2, None, None), (23.0, None, None)] | 13 | 10 | 11 |
10.1002_chem.201500210 | Cc1cccc(C)c1NCC(O)c1ccccc1 | 18 | 18 | [0.11879597 0.68359383 0.28359377 0.74453127] | [0.11576287 0.78359377 0.88111219 0.85156258] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.40 (m, 5H), 7.02 (d, J = 7.5 Hz, 2H), 6.87 (t, J = 1.6 Hz, J = 8.4 Hz, 1H), 4.81 (dd, J = 8.8, 3.7 Hz, 1H), 3.50 (br, 1H), 3.27 (dd, J = 12.6, 3.7 Hz, 1H), 3.14 (dd, J = 12.6, 8.8 Hz, 1H), 2.29 (s, 6H) | null | [('m', [], '5H', 7.4, 7.29), ('d', ['7.5Hz'], '2H', 7.02, 7.02), ('t', "['1.6Hz', '8.4Hz']", '1H', 6.87, 6.87), ('dd', ['8.8Hz', '3.7Hz'], '1H', 4.81, 4.81), ('br', [], '1H', 3.5, 3.5), ('dd', ['12.6Hz', '3.7Hz'], '1H', 3.27, 3.27), ('dd', ['12.6Hz', '8.8Hz'], '1H', 3.14, 3.14), ('s', [], '6H', 2.29, 2.29)] | 19 | 10 | 18 |
10.1002_chem.201500210 | Cc1cccc(C)c1NCC(O)c1ccccc1 | 18 | 18 | [0.11879597 0.68359383 0.28359377 0.74453127] | [0.11576287 0.78359377 0.88111219 0.85156258] | 13C NMR | 125 MHz | CDCl3 | 145.2 (C), 142.3 (C), 129.9 (C), 129.0 (CH), 128.6 (CH), 127.9 (CH), 125.9 (CH), 122.4 (CH), 73.3 (CH), 55.6 (CH2), 18.5 (CH3) | null | [(145.2, None, None), (142.3, None, None), (129.9, None, None), (129.0, None, None), (128.6, None, None), (127.9, None, None), (125.9, None, None), (122.4, None, None), (73.3, None, None), (55.6, None, None), (18.5, None, None)] | 16 | 11 | 11 |
10.1002_chem.201500210 | Cc1cccc(C)c1NCC(O)CCc1ccccc1 | 19 | 19 | [0.11829045 0.23085939 0.32428771 0.29335939] | [0.11424633 0.41796879 0.8826287 0.5382813 ] | 1H NMR | 400 MHz | CDCl3 | 7.32 (t, J = 7.6 Hz, 2H), 7.20-7.25 (m, 3H), 7.04 (d, J = 8.0 Hz, 2H), 6.89 (t, J = 8.0 Hz, 1H), 3.82 (sept, J = 3.5 Hz, 1H), 3.10 (dd, J = 3.0 Hz, J = 12.3 Hz, 1H), 2.68-2.92 (m, 4H), 2.32 (s, 6H), 1.77-1.91 (m, 2H) | null | [('t', ['7.6Hz'], '2H', 7.32, 7.32), ('m', [], '3H', 7.25, 7.2), ('d', ['8.0Hz'], '2H', 7.04, 7.04), ('t', ['8.0Hz'], '1H', 6.89, 6.89), ('hept', ['3.5Hz'], '1H', 3.82, 3.82), ('dd', "['3.0Hz', '12.3Hz']", '1H', 3.1, 3.1), ('m', [], '4H', 2.92, 2.68), ('s', [], '6H', 2.32, 2.32), ('m', [], '2H', 1.91, 1.77)] | 23 | 12 | 22 |
10.1002_chem.201500210 | Cc1cccc(C)c1NCC(O)CCc1ccccc1 | 19 | 19 | [0.11829045 0.23085939 0.32428771 0.29335939] | [0.11424633 0.41796879 0.8826287 0.5382813 ] | 13C NMR | 125 MHz | CDCl3 | 145.5 (C), 141.9 (C), 130.2 (C), 129.0 (CH), 128.6 (CH), 128.5 (CH), 126.0 (CH), 122.6 (CH), 70.7 (CH), 54.3 (CH2), 36.8 (CH2), 32.1 (CH2), 18.5 (CH3) | null | [(145.5, None, None), (141.9, None, None), (130.2, None, None), (129.0, None, None), (128.6, None, None), (128.5, None, None), (126.0, None, None), (122.6, None, None), (70.7, None, None), (54.3, None, None), (36.8, None, None), (32.1, None, None), (18.5, None, None)] | 18 | 13 | 13 |
10.1002_chem.201500210 | CCCCCNCC(O)c1ccccc1 | 19 | 19 | [0.1185432 0.57421879 0.32454046 0.6351563 ] | [0.11525736 0.67265628 0.88313423 0.84609377] | 1H NMR | 400 MHz | CDCl3 | 7.22-7.33 (m, 5H), 4.70 (dd, J = 8.8, 3.6 Hz, 1H), 2.75 (dd, J = 12.0, 3.6 Hz, 1H), 2.66 (dd, J = 12.0, 8.8 Hz, 1H), 2.47-2.60 (m, 2H), 1.37-1.44 (m, 2H), 1.23-1.32 (m, 4H), 0.85 (t, J = 7.2 Hz, 3H) | null | [('m', [], '5H', 7.33, 7.22), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.7, 4.7), ('dd', ['12.0Hz', '3.6Hz'], '1H', 2.75, 2.75), ('dd', ['12.0Hz', '8.8Hz'], '1H', 2.66, 2.66), ('m', [], '2H', 2.6, 2.47), ('m', [], '2H', 1.44, 1.37), ('m', [], '4H', 1.32, 1.23), ('t', ['7.2Hz'], '3H', 0.85, 0.85)] | 21 | 12 | 19 |
10.1002_chem.201500210 | CCCCCNCC(O)c1ccccc1 | 19 | 19 | [0.1185432 0.57421879 0.32454046 0.6351563 ] | [0.11525736 0.67265628 0.88313423 0.84609377] | 13C NMR | 125 MHz | CDCl3 | 143.4 (C), 128.4 (CH), 127.4 (CH), 125.9 (CH), 71.8 (CH), 57.4 (CH2), 49.6 (CH2), 29.7 (CH2), 29.5 (CH2), 22.6 (CH2), 14.1 (CH3) | null | [(143.4, None, None), (128.4, None, None), (127.4, None, None), (125.9, None, None), (71.8, None, None), (57.4, None, None), (49.6, None, None), (29.7, None, None), (29.5, None, None), (22.6, None, None), (14.1, None, None)] | 13 | 11 | 11 |
10.1002_chem.201500210 | CC(C)(C)[NH2+]CC(O)c1ccccc1.[Cl-] | 20 | 20 | [0.11879597 0.24921876 0.31417742 0.31132814] | [0.11374082 0.35039066 0.88363977 0.42460941] | 1H NMR | not_known | DMSO-d6 | 9.40 (m, 1H), 8.52 (m, 1H), 7.34-7.41 (m, 4H), 7.28 (m, 1H), 4.97 (dd, J = 10.0, 2.0 Hz, 1H), 2.97 (m, 1H), 2.86 (m, 1H), 2.47 (m, 1H), 1.28 (s, 9H) | null | [('m', [], '1H', 9.4, 9.4), ('m', [], '1H', 8.52, 8.52), ('m', [], '4H', 7.41, 7.34), ('m', [], '1H', 7.28, 7.28), ('dd', ['10.0Hz', '2.0Hz'], '1H', 4.97, 4.97), ('m', [], '1H', 2.97, 2.97), ('m', [], '1H', 2.86, 2.86), ('m', [], '1H', 2.47, 2.47), ('s', [], '9H', 1.28, 1.28)] | 20 | 8 | 20 |
10.1002_chem.201500210 | CC(C)(C)[NH2+]CC(O)c1ccccc1.[Cl-] | 20 | 20 | [0.11879597 0.24921876 0.31417742 0.31132814] | [0.11374082 0.35039066 0.88363977 0.42460941] | 13C NMR | not_known | DMSO-d6 | 141.9 (C), 128.4 (CH), 127.8 (CH), 126.1 (CH), 88.8 (CH), 56.3 (CH), 48.4 (CH2), 25.0 (CH3) | null | [(141.9, None, None), (128.4, None, None), (127.8, None, None), (126.1, None, None), (88.8, None, None), (56.3, None, None), (48.4, None, None), (25.0, None, None)] | 12 | 8 | 8 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3ccccc3c12 | 2 | 2 | [0.16376273 0.15986329 0.27754056 0.26367189] | [0.31206053 0.15390625 0.85001971 0.28007814] | 1H NMR | 500 MHz | CDCl3 | 9.57 (dd, J = 7.9, 1.0 Hz, 1H), 8.79 (d, J = 8.3 Hz, 1H), 8.60 (d, J = 7.6 Hz, 1H), 8.56 (d, J = 7.8 Hz, 1H), 8.49 (d, J = 7.9 Hz, 1H), 8.00 (dd, J = 7.4, 1.1 Hz, 1H), 7.76-7.60 (m, 5H) | null | [('dd', ['7.9Hz', '1.0Hz'], '1H', 9.57, 9.57), ('d', ['8.3Hz'], '1H', 8.79, 8.79), ('d', ['7.6Hz'], '1H', 8.6, 8.6), ('d', ['7.8Hz'], '1H', 8.56, 8.56), ('d', ['7.9Hz'], '1H', 8.49, 8.49), ('dd', ['7.4Hz', '1.1Hz'], '1H', 8.0, 8.0), ('m', [], '5H', 7.76, 7.6)] | 11 | 11 | 11 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3ccccc3c12 | 2 | 2 | [0.16376273 0.15986329 0.27754056 0.26367189] | [0.31206053 0.15390625 0.85001971 0.28007814] | 13C NMR | 126 MHz | CDCl3 | 136.0, 131.2, 130.7, 130.5, 130.0, 128.8, 128.5, 128.3, 128.0 127.7, 127.5, 127.2, 126.2, 125.8, 123.3, 123.3, 123.2, 121.6, 107.9 | null | [(136.0, None, None), (128.0, None, None), (131.2, None, None), (130.7, None, None), (130.5, None, None), (130.0, None, None), (128.8, None, None), (128.5, None, None), (128.3, None, None), (127.7, None, None), (127.5, None, None), (127.2, None, None), (126.2, None, None), (125.8, None, None), (123.3, None, None), (123... | 19 | 19 | 19 |
10.1021_acs.orglett.9b02933 | C(C)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 2 | 2 | [0.16514353 0.38652347 0.30847045 0.48984377] | [0.33995265 0.37617188 0.85057205 0.50195316] | 1H NMR | 500 MHz | CDCl3 | 9.32 (s, 1H), 8.63 (d, J = 8.1 Hz, 1H), 8.42 (d, J = 7.9 Hz, 1H), 8.39 (d, J = 8.4 Hz, 1H), 8.34 (d, J = 8.0 Hz, 1H), 7.90 (dd, J = 7.4, 1.2 Hz, 1H), 7.62-7.56 (m, 1H), 7.55-7.47 (m, 3H), 2.91 (q, J = 7.6 Hz, 2H), 1.44 (t, J = 7.6 Hz, 3H) | null | [('s', [], '1H', 9.32, 9.32), ('d', ['8.1Hz'], '1H', 8.63, 8.63), ('d', ['7.9Hz'], '1H', 8.42, 8.42), ('d', ['8.4Hz'], '1H', 8.39, 8.39), ('d', ['8.0Hz'], '1H', 8.34, 8.34), ('dd', ['7.4Hz', '1.2Hz'], '1H', 7.9, 7.9), ('m', [], '1H', 7.62, 7.56), ('m', [], '3H', 7.55, 7.47), ('q', ['7.6Hz'], '2H', 2.91, 2.91), ('t', ['... | 15 | 12 | 15 |
10.1021_acs.orglett.9b02933 | C(C)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 2 | 2 | [0.16514353 0.38652347 0.30847045 0.48984377] | [0.33995265 0.37617188 0.85057205 0.50195316] | 13C NMR | 126 MHz | CDCl3 | 143.2, 135.8, 131.0, 130.4, 129.9, 129.1, 128.4, 128.0, 127.9, 127.7, 127.3, 127.0, 125.8, 124.4, 123.0, 122.8, 121.6, 107.6, 28.9, 15.3 | null | [(143.2, None, None), (135.8, None, None), (131.0, None, None), (130.4, None, None), (129.9, None, None), (129.1, None, None), (128.4, None, None), (128.0, None, None), (127.9, None, None), (127.7, None, None), (127.3, None, None), (127.0, None, None), (125.8, None, None), (124.4, None, None), (123.0, None, None), (122... | 21 | 21 | 20 |
10.1021_acs.orglett.9b02933 | CCCc1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 2 | 2 | [0.16914785 0.62812504 0.34354273 0.73125003] | [0.36894942 0.61640629 0.85167668 0.74296878] | 1H NMR | 500 MHz | CDCl3 | 9.41 (s, 1H), 8.85-8.78 (m, 1H), 8.56 (d, J = 7.8 Hz, 1H), 8.51 (d, J = 8.1 Hz, 1H), 8.01 (dd, J = 7.4, 1.1 Hz, 1H), 7.79-7.71 (m, 1H), 7.68-7.60 (m, 3H), 7.57 (dd, J = 8.5, 1.2 Hz, 1H), 2.93-2.83 (m, 2H), 1.86 (dd, J = 15.1, 7.5 Hz, 2H), 1.05 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 9.41, 9.41), ('m', [], '1H', 8.85, 8.78), ('d', ['7.8Hz'], '1H', 8.56, 8.56), ('d', ['8.1Hz'], '1H', 8.51, 8.51), ('dd', ['7.4Hz', '1.1Hz'], '1H', 8.01, 8.01), ('m', [], '1H', 7.79, 7.71), ('m', [], '3H', 7.68, 7.6), ('dd', ['8.5Hz', '1.2Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 2.93, 2.83), ('dd', ['15... | 17 | 13 | 17 |
10.1021_acs.orglett.9b02933 | CCCc1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 2 | 2 | [0.16914785 0.62812504 0.34354273 0.73125003] | [0.36894942 0.61640629 0.85167668 0.74296878] | 13C NMR | 126 MHz | CDCl3 | 141.9, 135.9, 134.7, 131.3, 130.6, 130.2, 129.7, 128.7, 128.3, 127.9, 127.5, 127.2, 126.1, 125.4, 123.1, 121.6, 117.2, 114.1, 108.0, 38.1, 24.3, 13.9 | null | [(141.9, None, None), (135.9, None, None), (134.7, None, None), (131.3, None, None), (130.6, None, None), (130.2, None, None), (129.7, None, None), (128.7, None, None), (128.3, None, None), (127.9, None, None), (127.5, None, None), (127.2, None, None), (126.1, None, None), (125.4, None, None), (123.1, None, None), (121... | 22 | 22 | 22 |
10.1021_acs.orglett.9b02933 | CC(C)(C)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 3 | 3 | [0.17121905 0.11191407 0.32338307 0.21523439] | [0.34989441 0.10722656 0.84946742 0.23339846] | 1H NMR | 500 MHz | CDCl3 | 9.59 (d, J = 1.9 Hz, 1H), 8.79 (dd, J = 8.3, 0.7 Hz, 1H), 8.56 (d, J = 8.6 Hz, 2H), 8.49 (d, J = 8.0 Hz, 1H), 8.03 (dd, J = 7.4, 1.3 Hz, 1H), 7.81 (dd, J = 8.6, 1.9 Hz, 1H), 7.69-7.57 (m, 3H), 1.55 (s, 9H) | null | [('d', ['1.9Hz'], '1H', 9.59, 9.59), ('dd', ['8.3Hz', '0.7Hz'], '1H', 8.79, 8.79), ('d', ['8.6Hz'], '2H', 8.56, 8.56), ('d', ['8.0Hz'], '1H', 8.49, 8.49), ('dd', ['7.4Hz', '1.3Hz'], '1H', 8.03, 8.03), ('dd', ['8.6Hz', '1.9Hz'], '1H', 7.81, 7.81), ('m', [], '3H', 7.69, 7.57), ('s', [], '9H', 1.55, 1.55)] | 19 | 11 | 19 |
10.1021_acs.orglett.9b02933 | CC(C)(C)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 3 | 3 | [0.17121905 0.11191407 0.32338307 0.21523439] | [0.34989441 0.10722656 0.84946742 0.23339846] | 13C NMR | 126 MHz | CDCl3 | 150.5, 136.0, 131.3, 131.2, 130.0, 128.3, 128.2, 127.9, 127.2, 127.2, 126.7, 126.0, 123.3, 123.1, 122.7, 121.8, 107.9 , 35.6, 31.5 | null | [(150.5, None, None), (136.0, None, None), (131.3, None, None), (131.2, None, None), (130.0, None, None), (128.3, None, None), (128.2, None, None), (127.9, None, None), (127.2, None, None), (127.2, None, None), (126.7, None, None), (126.0, None, None), (123.3, None, None), (123.1, None, None), (122.7, None, None), (121... | 23 | 21 | 19 |
10.1021_acs.orglett.9b02933 | c1(-c2ccc3c4ccccc4c4cccc(C#N)c4c3c2)ccccc1 | 3 | 3 | [0.16652433 0.33632814 0.31206053 0.44062501] | [0.33912419 0.33046876 0.84946742 0.45507816] | 1H NMR | 500 MHz | CDCl3 | 9.67 (d, J = 1.7 Hz, 1H), 8.68 (d, J = 8.3 Hz, 1H), 8.52 (d, J = 8.6 Hz, 1H), 8.45 (d, J = 8.0 Hz, 1H), 8.39 (d, J = 8.1 Hz, 1H), 7.95-7.92 (m, 2H), 7.89-7.85 (m, 2H), 7.63-7.53 (m, 5H), 7.45-7.40 (m, 1H) | null | [('d', ['1.7Hz'], '1H', 9.67, 9.67), ('d', ['8.3Hz'], '1H', 8.68, 8.68), ('d', ['8.6Hz'], '1H', 8.52, 8.52), ('d', ['8.0Hz'], '1H', 8.45, 8.45), ('d', ['8.1Hz'], '1H', 8.39, 8.39), ('m', [], '2H', 7.95, 7.92), ('m', [], '2H', 7.89, 7.85), ('m', [], '5H', 7.63, 7.53), ('m', [], '1H', 7.45, 7.4)] | 15 | 13 | 15 |
10.1021_acs.orglett.9b02933 | c1(-c2ccc3c4ccccc4c4cccc(C#N)c4c3c2)ccccc1 | 3 | 3 | [0.16652433 0.33632814 0.31206053 0.44062501] | [0.33912419 0.33046876 0.84946742 0.45507816] | 13C NMR | 126 MHz | CDCl3 | 140.0, 139.5, 135.8, 131.3, 130.6, 129.7, 129.6, 129.1, 128.3, 128.2, 127.8, 127.8, 127.7, 127.5, 127.3, 127.2, 126.2, 124.0, 123.7, 123.2, 123.2, 121.7, 107.9 | null | [(140.0, None, None), (139.5, None, None), (135.8, None, None), (131.3, None, None), (130.6, None, None), (129.7, None, None), (129.6, None, None), (129.1, None, None), (128.3, None, None), (128.2, None, None), (127.8, None, None), (127.8, None, None), (127.7, None, None), (127.5, None, None), (127.3, None, None), (127... | 25 | 23 | 23 |
10.1021_acs.orglett.9b02933 | CSc1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 3 | 3 | [0.16873361 0.57812504 0.32117378 0.68125006] | [0.35099904 0.57109378 0.85057205 0.69609378] | 1H NMR | 500 MHz | CDCl3 | 9.38 (d, J = 1.8 Hz, 1H), 8.91 (d, J = 8.2 Hz, 1H), 8.58 (d, J = 8.7 Hz, 2H), 8.54 (d, J = 8.7 Hz, 1H), 8.07 (dd, J = 7.4, 1.0 Hz, 1H), 7.73-7.69 (m, 2H), 7.68-7.63 (m, 2H), 2.77 (s, 3H) | null | [('d', ['1.8Hz'], '1H', 9.38, 9.38), ('d', ['8.2Hz'], '1H', 8.91, 8.91), ('d', ['8.7Hz'], '2H', 8.58, 8.58), ('d', ['8.7Hz'], '1H', 8.54, 8.54), ('dd', ['7.4Hz', '1.0Hz'], '1H', 8.07, 8.07), ('m', [], '2H', 7.73, 7.69), ('m', [], '2H', 7.68, 7.63), ('s', [], '3H', 2.77, 2.77)] | 13 | 11 | 13 |
10.1021_acs.orglett.9b02933 | CSc1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 3 | 3 | [0.16873361 0.57812504 0.32117378 0.68125006] | [0.35099904 0.57109378 0.85057205 0.69609378] | 13C NMR | 126 MHz | CDCl3 | 139.0, 136.4, 136.2, 132.7, 132.0, 131.7, 130.3, 130.0, 129.6, 128.6, 128.2, 127.5, 127.5, 126.5, 123.5, 123.0, 121.8, 121.5, 108.0, 15.7 | null | [(139.0, None, None), (136.4, None, None), (136.2, None, None), (132.7, None, None), (132.0, None, None), (131.7, None, None), (130.3, None, None), (130.0, None, None), (129.6, None, None), (128.6, None, None), (128.2, None, None), (127.5, None, None), (127.5, None, None), (126.5, None, None), (123.5, None, None), (123... | 20 | 20 | 20 |
10.1021_acs.orglett.9b02933 | O(CC)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 3 | 3 | [0.16735281 0.79921876 0.32200227 0.90234382] | [0.35182752 0.79296882 0.85112439 0.90078126] | 1H NMR | 500 MHz | CDCl3 | 9.05 (d, J = 2.5 Hz, 1H), 8.91-8.83 (m, 1H), 8.58-8.49 (m, 3H), 8.03 (dd, J = 7.4, 1.2 Hz, 1H), 7.67 (dd, J = 10.9, 4.6 Hz, 2H), 7.64-7.57 (m, 1H), 7.35 (dd, J = 9.0, 2.5 Hz, 1H), 4.33 (q, J = 7.0 Hz, 2H), 1.55 (t, J = 7.0 Hz, 3H) | null | [('d', ['2.5Hz'], '1H', 9.05, 9.05), ('m', [], '1H', 8.91, 8.83), ('m', [], '3H', 8.58, 8.49), ('dd', ['7.4Hz', '1.2Hz'], '1H', 8.03, 8.03), ('dd', ['10.9Hz', '4.6Hz'], '2H', 7.67, 7.67), ('m', [], '1H', 7.64, 7.57), ('dd', ['9.0Hz', '2.5Hz'], '1H', 7.35, 7.35), ('q', ['7.0Hz'], '2H', 4.33, 4.33), ('t', ['7.0Hz'], '3H'... | 15 | 12 | 15 |
10.1021_acs.orglett.9b02933 | O(CC)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 3 | 3 | [0.16735281 0.79921876 0.32200227 0.90234382] | [0.35182752 0.79296882 0.85112439 0.90078126] | 13C NMR | 126 MHz | CDCl3 | 158.2, 136.0, 131.7, 130.6, 130.3, 128.9, 128.4, 128.2, 127.5, 126.6, 126.2, 124.9, 124.5, 123.4, 122.8, 121.8, 119.2, 108.0, 107.9, 64.1, 14.9 | null | [(158.2, None, None), (136.0, None, None), (131.7, None, None), (130.6, None, None), (130.3, None, None), (128.9, None, None), (128.4, None, None), (128.2, None, None), (127.5, None, None), (126.6, None, None), (126.2, None, None), (124.9, None, None), (124.5, None, None), (123.4, None, None), (122.8, None, None), (121... | 21 | 21 | 21 |
10.1021_acs.orglett.9b02933 | COc1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 4 | 4 | [0.16873361 0.22968751 0.32144995 0.33281253] | [0.35403681 0.21914064 0.85112439 0.34414064] | 1H NMR | 500 MHz | CDCl3 | 9.01 (d, J = 2.5 Hz, 1H), 8.78 (d, J = 7.9 Hz, 1H), 8.51-8.41 (m, 3H), 7.98 (dd, J = 7.4, 1.2 Hz, 1H), 7.67-7.55 (m, 3H), 7.30 (dd, J = 9.0, 2.5 Hz, 1H), 4.05 (s, 3H) | null | [('d', ['2.5Hz'], '1H', 9.01, 9.01), ('d', ['7.9Hz'], '1H', 8.78, 8.78), ('m', [], '3H', 8.51, 8.41), ('dd', ['7.4Hz', '1.2Hz'], '1H', 7.98, 7.98), ('m', [], '3H', 7.67, 7.55), ('dd', ['9.0Hz', '2.5Hz'], '1H', 7.3, 7.3), ('s', [], '3H', 4.05, 4.05)] | 13 | 11 | 13 |
10.1021_acs.orglett.9b02933 | COc1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 4 | 4 | [0.16873361 0.22968751 0.32144995 0.33281253] | [0.35403681 0.21914064 0.85112439 0.34414064] | 13C NMR | 126 MHz | CDCl3 | 158.7, 135.9, 131.6, 130.3, 130.1, 128.8, 128.3, 128.1, 127.4, 126.6, 126.1, 124.8, 124.5, 123.3, 122.7, 121.8, 118.7, 107.8, 107.4, 55.9 | null | [(158.7, None, None), (135.9, None, None), (131.6, None, None), (130.3, None, None), (130.1, None, None), (128.8, None, None), (128.3, None, None), (128.1, None, None), (127.4, None, None), (126.6, None, None), (126.1, None, None), (124.8, None, None), (124.5, None, None), (123.3, None, None), (122.7, None, None), (121... | 20 | 20 | 20 |
10.1021_acs.orglett.9b02933 | O(c1ccccc1)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 4 | 4 | [0.16569586 0.45234376 0.32365924 0.55546878] | [0.35182752 0.44140629 0.85112439 0.56562504] | 1H NMR | 500 MHz | CDCl3 | 9.17 (d, J = 2.4 Hz, 1H), 8.87 (d, J = 8.3 Hz, 1H), 8.63 (d, J = 9.0 Hz, 1H), 8.55 (d, J = 8.3 Hz, 2H), 7.99 (dd, J = 7.4, 1.2 Hz, 1H), 7.72-7.63 (m, 3H), 7.47-7.40 (m, 3H), 7.24-7.14 (m, 3H) | null | [('d', ['2.4Hz'], '1H', 9.17, 9.17), ('d', ['8.3Hz'], '1H', 8.87, 8.87), ('d', ['9.0Hz'], '1H', 8.63, 8.63), ('d', ['8.3Hz'], '2H', 8.55, 8.55), ('dd', ['7.4Hz', '1.2Hz'], '1H', 7.99, 7.99), ('m', [], '3H', 7.72, 7.63), ('m', [], '3H', 7.47, 7.4), ('m', [], '3H', 7.24, 7.14)] | 15 | 13 | 15 |
10.1021_acs.orglett.9b02933 | O(c1ccccc1)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 4 | 4 | [0.16569586 0.45234376 0.32365924 0.55546878] | [0.35182752 0.44140629 0.85112439 0.56562504] | 13C NMR | 126 MHz | CDCl3 | 156.9, 156.4, 136.1, 131.7, 130.1, 130.0, 129.9, 129.2, 128.5, 128.0, 127.9, 127.2, 126.6, 126.4, 125.3, 124.0, 123.4, 123.1, 121.1, 120.2, 119.8, 114.2, 108.3 | null | [(156.9, None, None), (156.4, None, None), (136.1, None, None), (131.7, None, None), (130.1, None, None), (130.0, None, None), (129.9, None, None), (129.2, None, None), (128.5, None, None), (128.0, None, None), (127.9, None, None), (127.2, None, None), (126.6, None, None), (126.4, None, None), (125.3, None, None), (124... | 25 | 23 | 23 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3ccc(C(F)(F)F)cc3c12 | 5 | 5 | [0.16321042 0.12050782 0.32062147 0.22285157] | [0.35265601 0.10742188 0.85167668 0.23320314] | 1H NMR | 500 MHz | CDCl3 | 9.93 (s, 1H), 8.87 (dd, J = 8.3, 0.6 Hz, 1H), 8.73 (d, J = 8.6 Hz, 1H), 8.61 (dd, J = 6.3, 3.3 Hz, 1H), 8.57 (dd, J = 6.2, 3.3 Hz, 1H), 8.08 (dd, J = 7.4, 1.2 Hz, 1H), 7.94 (dd, J = 8.6, 1.2 Hz, 1H), 7.78-7.71 (m, 3H) | null | [('s', [], '1H', 9.93, 9.93), ('dd', ['8.3Hz', '0.6Hz'], '1H', 8.87, 8.87), ('d', ['8.6Hz'], '1H', 8.73, 8.73), ('dd', ['6.3Hz', '3.3Hz'], '1H', 8.61, 8.61), ('dd', ['6.2Hz', '3.3Hz'], '1H', 8.57, 8.57), ('dd', ['7.4Hz', '1.2Hz'], '1H', 8.08, 8.08), ('dd', ['8.6Hz', '1.2Hz'], '1H', 7.94, 7.94), ('m', [], '3H', 7.78, 7.... | 10 | 10 | 10 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3ccc(C(F)(F)F)cc3c12 | 5 | 5 | [0.16321042 0.12050782 0.32062147 0.22285157] | [0.35265601 0.10742188 0.85167668 0.23320314] | 13C NMR | 126 MHz | CDCl3 | 136.3, 131.6, 129.7, 129.2, 129.0, 128.9, 128.7, 128.2, 127.4, 127.2, 127.1, 125.3, 125.2 (q, J = 243.2 Hz), 124.9 (q, J = 3.2 Hz), 124.2, 123.8, 123.5, 123.2 (q, J = 4.2 Hz), 120.9, 108.3 | null | [(136.3, None, None), (131.6, None, None), (129.7, None, None), (129.2, None, None), (129.0, None, None), (128.9, None, None), (128.7, None, None), (128.2, None, None), (127.4, None, None), (127.2, None, None), (127.1, None, None), (125.3, None, None), (125.2, 'q', 243.2), (124.9, 'q', 3.2), (124.2, None, None), (123.8... | 20 | 20 | 20 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3ccc(C(F)(F)F)cc3c12 | 5 | 5 | [0.16321042 0.12050782 0.32062147 0.22285157] | [0.35265601 0.10742188 0.85167668 0.23320314] | 19F NMR | 471 MHz | CDCl3 | -63.0 | null | [(-63.0, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b02933 | [Si](C)(C)(C)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 5 | 5 | [0.16707666 0.37968753 0.32780163 0.48281251] | [0.35265601 0.36640626 0.85167668 0.49218754] | 1H NMR | 500 MHz | CDCl3 | 9.67 (s, 1H), 8.49 (d, J = 7.8 Hz, 1H), 8.39 (dd, J = 17.7, 8.0 Hz, 2H), 8.22 (d, J = 7.9 Hz, 1H), 7.88 (dd, J = 7.3, 1.2 Hz, 1H), 7.81 (dd, J = 8.0, 1.0 Hz, 1H), 7.55 (t, J = 6.9 Hz, 1H), 7.50 (t, J = 6.9 Hz, 1H), 7.46-7.41 (m, 1H), 0.54-0.49 (m, 9H) | null | [('s', [], '1H', 9.67, 9.67), ('d', ['7.8Hz'], '1H', 8.49, 8.49), ('dd', ['17.7Hz', '8.0Hz'], '2H', 8.39, 8.39), ('d', ['7.9Hz'], '1H', 8.22, 8.22), ('dd', ['7.3Hz', '1.2Hz'], '1H', 7.88, 7.88), ('dd', ['8.0Hz', '1.0Hz'], '1H', 7.81, 7.81), ('t', ['6.9Hz'], '1H', 7.55, 7.55), ('t', ['6.9Hz'], '1H', 7.5, 7.5), ('m', [],... | 19 | 11 | 19 |
10.1021_acs.orglett.9b02933 | [Si](C)(C)(C)c1ccc2c3ccccc3c3cccc(C#N)c3c2c1 | 5 | 5 | [0.16707666 0.37968753 0.32780163 0.48281251] | [0.35265601 0.36640626 0.85167668 0.49218754] | 13C NMR | 126 MHz | CDCl3 | 139.4, 135.7, 133.1, 131.1, 130.8, 130.6, 130.4, 129.5, 128.2, 128.0, 127.5, 127.4, 126.3, 125.8, 122.9, 122.9, 122.0 121.6, 107.6,-1.0 | null | [(139.4, None, None), (122.0, None, None), (135.7, None, None), (133.1, None, None), (131.1, None, None), (130.8, None, None), (130.6, None, None), (130.4, None, None), (129.5, None, None), (128.2, None, None), (128.0, None, None), (127.5, None, None), (127.4, None, None), (126.3, None, None), (125.8, None, None), (122... | 22 | 20 | 20 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3ccc(-c4cccc5ccccc45)cc3c12 | 5 | 5 | [0.17232369 0.61796878 0.36729248 0.72109376] | [0.40429787 0.60859379 0.85057205 0.73359379] | 1H NMR | 500 MHz | CDCl3 | 9.70 (d, J = 1.6 Hz, 1H), 8.82 (dd, J = 8.4, 0.8 Hz, 1H), 8.73 (d, J = 8.5 Hz, 1H), 8.65 (d, J = 7.8 Hz, 1H), 8.54 (d, J = 7.7 Hz, 1H), 8.08 (d, J = 8.5 Hz, 1H), 8.03-7.90 (m, 4H), 7.73-7.70 (m, 2H), 7.69-7.62 (m, 3H), 7.55-7.52 (m, 1H), 7.50-7.47 (m, 1H) | null | [('d', ['1.6Hz'], '1H', 9.7, 9.7), ('dd', ['8.4Hz', '0.8Hz'], '1H', 8.82, 8.82), ('d', ['8.5Hz'], '1H', 8.73, 8.73), ('d', ['7.8Hz'], '1H', 8.65, 8.65), ('d', ['7.7Hz'], '1H', 8.54, 8.54), ('d', ['8.5Hz'], '1H', 8.08, 8.08), ('m', [], '4H', 8.03, 7.9), ('m', [], '2H', 7.73, 7.7), ('m', [], '3H', 7.69, 7.62), ('m', [], ... | 17 | 17 | 17 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3ccc(-c4cccc5ccccc45)cc3c12 | 5 | 5 | [0.17232369 0.61796878 0.36729248 0.72109376] | [0.40429787 0.60859379 0.85057205 0.73359379] | 13C NMR | 126 MHz | CDCl3 | 139.7, 139.2, 136.0, 133.9, 131.4, 131.4, 131.0, 130.6, 129.9, 129.8, 128.6, 128.4, 128.4, 128.1, 127.9, 127.8, 127.7, 127.1, 126.4, 126.3, 125.9, 125.8, 125.6, 123.4, 123.3, 123.1, 121.21, 108.2 | null | [(139.7, None, None), (139.2, None, None), (136.0, None, None), (133.9, None, None), (131.4, None, None), (131.4, None, None), (131.0, None, None), (130.6, None, None), (129.9, None, None), (129.8, None, None), (128.6, None, None), (128.4, None, None), (128.4, None, None), (128.1, None, None), (127.9, None, None), (127... | 29 | 29 | 28 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3c4ccccc4ccc3c12 | 6 | 6 | [0.16072498 0.33593754 0.29631941 0.4402344 ] | [0.32448772 0.33046876 0.85057205 0.45546876] | 1H NMR | 500 MHz | CDCl3 | 9.38 (d, J = 9.0 Hz, 1H), 8.85 (dd, J = 8.3, 0.9 Hz, 1H), 8.81-8.70 (m, 2H), 8.57 (dd, J = 7.9, 1.6 Hz, 1H), 8.09-7.94 (m, 3H), 7.70-7.58 (m, 5H) | null | [('d', ['9.0Hz'], '1H', 9.38, 9.38), ('dd', ['8.3Hz', '0.9Hz'], '1H', 8.85, 8.85), ('m', [], '2H', 8.81, 8.7), ('dd', ['7.9Hz', '1.6Hz'], '1H', 8.57, 8.57), ('m', [], '3H', 8.09, 7.94), ('m', [], '5H', 7.7, 7.58)] | 13 | 13 | 13 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3c4ccccc4ccc3c12 | 6 | 6 | [0.16072498 0.33593754 0.29631941 0.4402344 ] | [0.32448772 0.33046876 0.85057205 0.45546876] | 13C NMR | 126 MHz | CDCl3 | 136.3, 133.8, 131.1, 130.1, 129.5, 129.5, 129.4, 129.3, 128.6, 128.0, 127.9, 127.2, 127.1, 126.9, 126.8, 126.1, 126.0, 125.7, 123.6, 122.2, 121.5, 108.1 | null | [(136.3, None, None), (133.8, None, None), (131.1, None, None), (130.1, None, None), (129.5, None, None), (129.5, None, None), (129.4, None, None), (129.3, None, None), (128.6, None, None), (128.0, None, None), (127.9, None, None), (127.2, None, None), (127.1, None, None), (126.9, None, None), (126.8, None, None), (126... | 23 | 23 | 22 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3cc4c(cc3c12)sc1ccccc14 | 7 | 7 | [0.16514353 0.12050782 0.34851361 0.22402345] | [0.37999581 0.10703125 0.85057205 0.25195314] | 1H NMR | 500 MHz | CDCl3 | 9.61 (dd, J = 8.3, 0.9 Hz, 1H), 9.34 (d, J = 8.6 Hz, 1H), 8.72 (d, J = 7.8 Hz, 1H), 8.46 (d, J = 8.1 Hz, 1H), 8.05 (d, J = 8.6 Hz, 1H), 8.01-7.91 (m, 2H), 7.73 (dd, J = 11.9, 4.8 Hz, 2H), 7.66-7.50 (m, 3H), 7.44-7.39 (m, 1H) | null | [('dd', ['8.3Hz', '0.9Hz'], '1H', 9.61, 9.61), ('d', ['8.6Hz'], '1H', 9.34, 9.34), ('d', ['7.8Hz'], '1H', 8.72, 8.72), ('d', ['8.1Hz'], '1H', 8.46, 8.46), ('d', ['8.6Hz'], '1H', 8.05, 8.05), ('m', [], '2H', 8.01, 7.91), ('dd', ['11.9Hz', '4.8Hz'], '2H', 7.73, 7.73), ('m', [], '3H', 7.66, 7.5), ('m', [], '1H', 7.44, 7.3... | 13 | 13 | 13 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3ccccc3c3cc4c(cc3c12)sc1ccccc14 | 7 | 7 | [0.16514353 0.12050782 0.34851361 0.22402345] | [0.37999581 0.10703125 0.85057205 0.25195314] | 13C NMR | 126 MHz | CDCl3 | 156.1, 152.9, 136.2, 131.1, 130.7, 128.6, 128.4, 128.3, 128.2, 127.8, 127.5, 127.5, 127.0, 126.0, 124.4, 123.3, 123.2, 122.7, 121.6, 121.0, 120.7, 118.8, 118.1, 111.8, 108.2 | null | [(156.1, None, None), (152.9, None, None), (136.2, None, None), (131.1, None, None), (130.7, None, None), (128.6, None, None), (128.4, None, None), (128.3, None, None), (128.2, None, None), (127.8, None, None), (127.5, None, None), (127.5, None, None), (127.0, None, None), (126.0, None, None), (124.4, None, None), (123... | 25 | 25 | 25 |
10.1021_acs.orglett.9b02933 | O(C)c1ccc2c3ccc(F)cc3c3cccc(C#N)c3c2c1 | 7 | 7 | [0.15934418 0.65234375 0.3410573 0.76015626] | [0.36950176 0.64531253 0.85001971 0.77031253] | 1H NMR | 500 MHz | CDCl3 | 8.87 (s, 1H), 8.50 (d, J = 8.2 Hz, 1H), 8.33-8.20 (m, 2H), 8.00-7.87 (m, 2H), 7.56 (t, J = 7.8 Hz, 1H), 7.29 (t, J = 7.3 Hz, 1H), 7.23 (d, J = 9.0 Hz, 1H), 4.01 (s, 3H) | null | [('s', [], '1H', 8.87, 8.87), ('d', ['8.2Hz'], '1H', 8.5, 8.5), ('m', [], '2H', 8.33, 8.2), ('m', [], '2H', 8.0, 7.87), ('t', ['7.8Hz'], '1H', 7.56, 7.56), ('t', ['7.3Hz'], '1H', 7.29, 7.29), ('d', ['9.0Hz'], '1H', 7.23, 7.23), ('s', [], '3H', 4.01, 4.01)] | 12 | 10 | 12 |
10.1021_acs.orglett.9b02933 | O(C)c1ccc2c3ccc(F)cc3c3cccc(C#N)c3c2c1 | 7 | 7 | [0.15934418 0.65234375 0.3410573 0.76015626] | [0.36950176 0.64531253 0.85001971 0.77031253] | 13C NMR | 126 MHz | CDCl3 | 161.4 (d, J = 245.7 Hz), 158.4, 136.4, 130.5, 129.0, 128.9, 128.1, 126.4, 126.2, 126.1, 124.8 (d, J = 8.4 Hz), 124.4, 123.8, 121.5, 118.8, 116.5 (d, J = 23.9 Hz), 108.6 (d, J = 21.4 Hz), 107.8, 107.1, 55.8 | null | [(161.4, 'd', 245.7), (158.4, None, None), (136.4, None, None), (130.5, None, None), (129.0, None, None), (128.9, None, None), (128.1, None, None), (126.4, None, None), (126.2, None, None), (126.1, None, None), (124.8, 'd', 8.4), (124.4, None, None), (123.8, None, None), (121.5, None, None), (118.8, None, None), (116.5... | 20 | 20 | 20 |
10.1021_acs.orglett.9b02933 | O(C)c1ccc2c3ccc(F)cc3c3cccc(C#N)c3c2c1 | 7 | 7 | [0.15934418 0.65234375 0.3410573 0.76015626] | [0.36950176 0.64531253 0.85001971 0.77031253] | 19F NMR | 471 MHz | CDCl3 | -114.4 | null | [(-114.4, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.9b02933 | O(C)c1ccc2c(c1)c1ccccc1c1cccc(C#N)c12 | 8 | 8 | [0.16514353 0.11464844 0.32697315 0.21796876] | [0.35348449 0.10722656 0.85167668 0.23300782] | 1H NMR | 500 MHz | CDCl3 | 9.42 (d, J = 9.2 Hz, 1H), 8.63 (t, J = 7.8 Hz, 1H), 8.41-8.36 (m, 2H), 8.08 (d, J = 8.1 Hz, 1H), 7.89 (dd, J = 8.3, 2.1 Hz, 1H), 7.62-7.56 (m, 2H), 7.48 (dd, J = 8.1, 7.5 Hz, 1H), 7.22 (dd, J = 9.2, 2.7 Hz, 1H), 3.98 (s, 3H) | null | [('d', ['9.2Hz'], '1H', 9.42, 9.42), ('t', ['7.8Hz'], '1H', 8.63, 8.63), ('m', [], '2H', 8.41, 8.36), ('d', ['8.1Hz'], '1H', 8.08, 8.08), ('dd', ['8.3Hz', '2.1Hz'], '1H', 7.89, 7.89), ('m', [], '2H', 7.62, 7.56), ('dd', ['8.1Hz', '7.5Hz'], '1H', 7.48, 7.48), ('dd', ['9.2Hz', '2.7Hz'], '1H', 7.22, 7.22), ('s', [], '3H',... | 13 | 11 | 13 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3cccc(Oc4ccccc4)c3c3ccccc3c12 | 8 | 8 | [0.16155346 0.37500004 0.28030216 0.47890626] | [0.30626117 0.36718754 0.85167668 0.49218754] | 1H NMR | 500 MHz | CDCl3 | 9.41 (dd, J = 8.3, 1.3 Hz, 1H), 9.25 (dd, J = 8.3, 1.0 Hz, 1H), 8.74 (d, J = 8.2 Hz, 1H), 8.51-8.44 (m, 1H), 7.99 (dd, J = 7.4, 1.1 Hz, 1H), 7.65-7.54 (m, 4H), 7.40-7.34 (m, 2H), 7.30 (d, J = 7.9 Hz, 1H), 7.14 (t, J = 7.4 Hz, 1H), 7.06 (d, J = 7.7 Hz, 2H) | null | [('dd', ['8.3Hz', '1.3Hz'], '1H', 9.41, 9.41), ('dd', ['8.3Hz', '1.0Hz'], '1H', 9.25, 9.25), ('d', ['8.2Hz'], '1H', 8.74, 8.74), ('m', [], '1H', 8.51, 8.44), ('dd', ['7.4Hz', '1.1Hz'], '1H', 7.99, 7.99), ('m', [], '4H', 7.65, 7.54), ('m', [], '2H', 7.4, 7.34), ('d', ['7.9Hz'], '1H', 7.3, 7.3), ('t', ['7.4Hz'], '1H', 7.... | 15 | 13 | 15 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c3cccc(Oc4ccccc4)c3c3ccccc3c12 | 8 | 8 | [0.16155346 0.37500004 0.28030216 0.47890626] | [0.30626117 0.36718754 0.85167668 0.49218754] | 13C NMR | 126 MHz | CDCl3 | 156.9, 155.2, 135.9, 131.7, 130.7, 130.1, 129.9, 128.9, 128.8, 128.4, 128.2, 127.7, 127.5, 127.2, 126.6, 123.5, 123.4, 122.8, 121.9, 121.4, 121.1, 118.6, 108.3 | null | [(156.9, None, None), (155.2, None, None), (135.9, None, None), (131.7, None, None), (130.7, None, None), (130.1, None, None), (129.9, None, None), (128.9, None, None), (128.8, None, None), (128.4, None, None), (128.2, None, None), (127.7, None, None), (127.5, None, None), (127.2, None, None), (126.6, None, None), (123... | 25 | 23 | 23 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c1/C(=C/c1ccccc1)c1ccccc1-2 | 8 | 8 | [0.16597201 0.61640629 0.31344133 0.71640631] | [0.34299042 0.60820315 0.85001971 0.73320315] | 1H NMR | 500 MHz | CDCl3 | 8.65 (s, 1H), 7.94 (dd, J = 7.6, 0.9 Hz, 1H), 7.73 (d, J = 7.6 Hz, 1H), 7.62 (d, J = 8.6 Hz, 1H), 7.58 (d, J = 7.8 Hz, 2H), 7.51-7.43 (m, 5H), 7.34 (t, J = 7.1 Hz, 1H), 7.10 (dd, J = 11.1, 4.2 Hz, 1H) | null | [('s', [], '1H', 8.65, 8.65), ('dd', ['7.6Hz', '0.9Hz'], '1H', 7.94, 7.94), ('d', ['7.6Hz'], '1H', 7.73, 7.73), ('d', ['8.6Hz'], '1H', 7.62, 7.62), ('d', ['7.8Hz'], '2H', 7.58, 7.58), ('m', [], '5H', 7.51, 7.43), ('t', ['7.1Hz'], '1H', 7.34, 7.34), ('dd', ['11.1Hz', '4.2Hz'], '1H', 7.1, 7.1)] | 13 | 11 | 13 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c1/C(=C/c1ccccc1)c1ccccc1-2 | 8 | 8 | [0.16597201 0.61640629 0.31344133 0.71640631] | [0.34299042 0.60820315 0.85001971 0.73320315] | 13C NMR | 126 MHz | CDCl3 | 140.8, 139.3, 138.6, 136.5, 136.3, 135.0, 133.4, 132.1, 129.0, 128.7, 128.6, 128.5, 127.8, 127.8, 126.5, 124.6, 123.7, 119.6, 118.6, 105.1 | null | [(140.8, None, None), (139.3, None, None), (138.6, None, None), (136.5, None, None), (136.3, None, None), (135.0, None, None), (133.4, None, None), (132.1, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (127.8, None, None), (127.8, None, None), (126.5, None, None), (124... | 21 | 19 | 20 |
10.1021_acs.orglett.9b02933 | C(F)(F)(F)c1ccc2c(c1)-c1cccc(C#N)c1/C2=C/c1ccccc1 | 9 | 9 | [0.16072498 0.11640626 0.32310692 0.23457032] | [0.35127521 0.10742188 0.85167668 0.25175782] | 1H NMR | 500 MHz | CDCl3 | 8.75 (s, 1H), 8.00 (dd, J = 7.7, 0.9 Hz, 1H), 7.82 (d, J = 8.0 Hz, 1H), 7.70 (d, J = 7.7 Hz, 1H), 7.68 (s, 1H), 7.61-7.54 (m, 3H), 7.53-7.47 (m, 4H) | null | [('s', [], '1H', 8.75, 8.75), ('dd', ['7.7Hz', '0.9Hz'], '1H', 8.0, 8.0), ('d', ['8.0Hz'], '1H', 7.82, 7.82), ('d', ['7.7Hz'], '1H', 7.7, 7.7), ('s', [], '1H', 7.68, 7.68), ('m', [], '3H', 7.61, 7.54), ('m', [], '4H', 7.53, 7.47)] | 12 | 10 | 12 |
10.1021_acs.orglett.9b02933 | C(F)(F)(F)c1ccc2c(c1)-c1cccc(C#N)c1/C2=C/c1ccccc1 | 9 | 9 | [0.16072498 0.11640626 0.32310692 0.23457032] | [0.35127521 0.10742188 0.85167668 0.25175782] | 13C NMR | 126 MHz | CDCl3 | 141.4, 139.6, 139.3, 136.6, 135.5, 135.4, 134.0, 133.2, 129.8, 129.4 (q, J = 32.0 Hz), 129.0, 128.9, 128.2, 125.6 (q, J = 3.7 Hz), 125.1, 123.6 (q, J = 272.2 Hz), 121.6 (q, J = 4.0 Hz), 120.0, 118.2, 105.4 | null | [(141.4, None, None), (139.6, None, None), (139.3, None, None), (136.6, None, None), (135.5, None, None), (135.4, None, None), (134.0, None, None), (133.2, None, None), (129.8, None, None), (129.4, 'q', 32.0), (129.0, None, None), (128.9, None, None), (128.2, None, None), (125.6, 'q', 3.7), (125.1, None, None), (123.6,... | 22 | 20 | 20 |
10.1021_acs.orglett.9b02933 | C(F)(F)(F)c1ccc2c(c1)-c1cccc(C#N)c1/C2=C/c1ccccc1 | 9 | 9 | [0.16072498 0.11640626 0.32310692 0.23457032] | [0.35127521 0.10742188 0.85167668 0.25175782] | 19F NMR | 471 MHz | CDCl3 | -62.5 | null | [(-62.5, None, None)] | 3 | 1 | 1 |
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