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.202302335 | COC1C=C(/C=C/C=C/c2ccc(Br)cc2)C(=O)O1 | 66 | 66 | [0.12489833 0.55546875 0.38298469 0.67109375] | [0.40094573 0.53515625 0.88092005 0.68828125] | 13C NMR | 101 MHz | CDCl3 | 169.5, 140.1, 137.3, 135.7, 135.6, 133.0, 132.0 (2 CH), 129.0, 128.3 (2 CH), 122.3, 120.3, 102.2, 57.0 | null | [(169.5, None, None), (140.1, None, None), (137.3, None, None), (135.7, None, None), (135.6, None, None), (133.0, None, None), (132.0, None, None), (129.0, None, None), (128.3, None, None), (122.3, None, None), (120.3, None, None), (102.2, None, None), (57.0, None, None)] | 15 | 13 | 13 |
10.1002_chem.202302335 | COC1C=C(C=Cc2ccc(C)cc2)C(=O)O1 | 76 | 76 | [0.12241141 0.3484375 0.29483742 0.490625 ] | [0.31114052 0.33027344 0.8803674 0.50078125] | 1H NMR | 400 MHz | CDCl3 | 7.69 (d, J = 16.4 Hz, 1 H), 7.40 (d, J = 8.4 Hz, 2 H), 7.17 (d, J = 8.0 Hz, 2 H), 6.93-6.94 (m, 1 H), 6.76 (d, J = 16.4 Hz, 1 H), 5.83 (d, J = 1.6 Hz, 1 H), 3.59 (s, 3 H), 2.36 (s, 3 H) | null | [('d', ['16.4Hz'], '1H', 7.69, 7.69), ('d', ['8.4Hz'], '2H', 7.4, 7.4), ('d', ['8.0Hz'], '2H', 7.17, 7.17), ('m', [], '1H', 6.94, 6.93), ('d', ['16.4Hz'], '1H', 6.76, 6.76), ('d', ['1.6Hz'], '1H', 5.83, 5.83), ('s', [], '3H', 3.59, 3.59), ('s', [], '3H', 2.36, 2.36)] | 14 | 8 | 14 |
10.1002_chem.202302335 | COC1C=C(C=Cc2ccc(C)cc2)C(=O)O1 | 76 | 76 | [0.12241141 0.3484375 0.29483742 0.490625 ] | [0.31114052 0.33027344 0.8803674 0.50078125] | 13C NMR | 101 MHz | CDCl3 | 169.8, 139.7, 139.3, 137.1, 133.4, 133.3, 129.6 (2 CH), 127.2 (2 CH), 115.1, 102.2, 56.9, 21.4 | null | [(169.8, None, None), (139.7, None, None), (139.3, None, None), (137.1, None, None), (133.4, None, None), (133.3, None, None), (129.6, None, None), (127.2, None, None), (115.1, None, None), (102.2, None, None), (56.9, None, None), (21.4, None, None)] | 14 | 12 | 12 |
10.1002_chem.202302335 | CSC1C=C(C=Cc2ccc(C)cc2)C(=O)O1 | 76 | 76 | [0.12268774 0.53945312 0.29400845 0.68164062] | [0.27991594 0.52265625 0.88092005 0.69296875] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 16.4 Hz, 1 H), 7.40 (d, J = 8.0 Hz, 2 H), 7.17 (d, J = 8.0 Hz, 2 H), 7.10 (d, J = 1.6 Hz, 1 H), 6.78 (d, J = 16.4 Hz, 1 H), 6.03 (d, J = 2.0 Hz, 1 H), 2.36 (s, 3 H), 2.16 (s, 3 H) | null | [('d', ['16.4Hz'], '1H', 7.7, 7.7), ('d', ['8.0Hz'], '2H', 7.4, 7.4), ('d', ['8.0Hz'], '2H', 7.17, 7.17), ('d', ['1.6Hz'], '1H', 7.1, 7.1), ('d', ['16.4Hz'], '1H', 6.78, 6.78), ('d', ['2.0Hz'], '1H', 6.03, 6.03), ('s', [], '3H', 2.36, 2.36), ('s', [], '3H', 2.16, 2.16)] | 14 | 8 | 14 |
10.1002_chem.202302335 | CSC1C=C(C=Cc2ccc(C)cc2)C(=O)O1 | 76 | 76 | [0.12268774 0.53945312 0.29400845 0.68164062] | [0.27991594 0.52265625 0.88092005 0.69296875] | 13C NMR | 101 MHz | CDCl3 | 170.7, 142.9, 139.2, 136.3, 133.4, 131.2, 129.6 (2 CH), 127.1 (2 CH), 115.0, 84.0, 21.4, 12.1 | null | [(170.7, None, None), (142.9, None, None), (139.2, None, None), (136.3, None, None), (133.4, None, None), (131.2, None, None), (129.6, None, None), (127.1, None, None), (115.0, None, None), (84.0, None, None), (21.4, None, None), (12.1, None, None)] | 14 | 12 | 12 |
10.1002_chem.202302335 | CCOc1ccc(/C=C/C2=CC(OC)OC2=O)cc1 | 79 | 79 | [0.124622 0.46445313 0.31943023 0.60664063] | [0.33214112 0.446875 0.8803674 0.615625 ] | 1H NMR | 400 MHz | CDCl3 | 7.67 (d, J = 16.4 Hz, 1 H), 7.43 (d, J = 8.8 Hz, 2 H), 6.87-6.90 (m, 3 H), 6.67 (d, J = 16.4 Hz, 1 H), 5.83 (d, J = 1.6 Hz, 1 H), 4.06 (q, J = 7.2 Hz, 2 H), 3.58 (s, 3 H), 1.42 (t, J = 7.2 Hz, 3 H) | null | [('d', ['16.4Hz'], '1H', 7.67, 7.67), ('d', ['8.8Hz'], '2H', 7.43, 7.43), ('m', [], '3H', 6.9, 6.87), ('d', ['16.4Hz'], '1H', 6.67, 6.67), ('d', ['1.6Hz'], '1H', 5.83, 5.83), ('q', ['7.2Hz'], '2H', 4.06, 4.06), ('s', [], '3H', 3.58, 3.58), ('t', ['7.2Hz'], '3H', 1.42, 1.42)] | 16 | 9 | 16 |
10.1002_chem.202302335 | CCOc1ccc(/C=C/C2=CC(OC)OC2=O)cc1 | 79 | 79 | [0.124622 0.46445313 0.31943023 0.60664063] | [0.33214112 0.446875 0.8803674 0.615625 ] | 13C NMR | 101 MHz | CD3COCD3 | 169.5, 159.9, 141.0, 135.7, 132.4, 128.9, 128.5 (2 CH), 114.8, 114.3 (2 CH), 102.4, 63.3, 55.8, 14.2 | null | [(169.5, None, None), (159.9, None, None), (141.0, None, None), (135.7, None, None), (132.4, None, None), (128.9, None, None), (128.5, None, None), (114.8, None, None), (114.3, None, None), (102.4, None, None), (63.3, None, None), (55.8, None, None), (14.2, None, None)] | 15 | 13 | 13 |
10.1002_chem.202302335 | COC1C=C(C=Cc2ccc(C)c(C)c2)C(=O)O1 | 80 | 80 | [0.124622 0.615625 0.31252214 0.7609375 ] | [0.32550935 0.59765625 0.8803674 0.76796875] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 16.4 Hz, 1 H), 7.23-7.28 (m, 3 H), 7.12 (d, J = 8.0 Hz, 1 H), 6.92-6.93 (m, 1 H), 6.76 (d, J = 16.4 Hz, 1 H), 3.58 (s, 3 H), 2.27 (s, 6 H) | null | [('d', ['16.4Hz'], '1H', 7.66, 7.66), ('m', [], '3H', 7.28, 7.23), ('d', ['8.0Hz'], '1H', 7.12, 7.12), ('m', [], '1H', 6.93, 6.92), ('d', ['16.4Hz'], '1H', 6.76, 6.76), ('s', [], '3H', 3.58, 3.58), ('s', [], '6H', 2.27, 2.27)] | 16 | 10 | 16 |
10.1002_chem.202302335 | COC1C=C(C=Cc2ccc(C)c(C)c2)C(=O)O1 | 80 | 80 | [0.124622 0.615625 0.31252214 0.7609375 ] | [0.32550935 0.59765625 0.8803674 0.76796875] | 13C NMR | 101 MHz | CD3COCD3 | 169.4, 141.6, 137.7, 136.9, 136.1, 134.1, 132.4, 130.1, 128.2, 124.7, 115.6, 102.4, 55.9, 18.9, 18.8 | null | [(169.4, None, None), (141.6, None, None), (137.7, None, None), (136.9, None, None), (136.1, None, None), (134.1, None, None), (132.4, None, None), (130.1, None, None), (128.2, None, None), (124.7, None, None), (115.6, None, None), (102.4, None, None), (55.9, None, None), (18.9, None, None), (18.8, None, None)] | 15 | 15 | 15 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)/C=C/c1ccccc1C | 82 | 82 | [0.14755687 0.33671875 0.32578568 0.44804688] | [0.31252214 0.3203125 0.88092005 0.49609375] | 1H NMR | 400 MHz | CDCl3 | 10.17 (d, J = 6.8 Hz, 1 H), 7.59 (dd, J = 7.2, 1.6 Hz, 1 H), 7.29 (d, J = 3.2 Hz, 2 H), 7.19-7.28 (m, 3 H), 6.50 (d, J = 6.8 Hz, 1 H), 2.47 (s, 3 H), 2.39 (s, 3 H) | null | [('d', ['6.8Hz'], '1H', 10.17, 10.17), ('dd', ['7.2Hz', '1.6Hz'], '1H', 7.59, 7.59), ('d', ['3.2Hz'], '2H', 7.29, 7.29), ('m', [], '3H', 7.28, 7.19), ('d', ['6.8Hz'], '1H', 6.5, 6.5), ('s', [], '3H', 2.47, 2.47), ('s', [], '3H', 2.39, 2.39)] | 14 | 10 | 14 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)/C=C/c1ccccc1C | 82 | 82 | [0.14755687 0.33671875 0.32578568 0.44804688] | [0.31252214 0.3203125 0.88092005 0.49609375] | 13C NMR | 101 MHz | CDCl3 | 194.1, 190.9, 152.5, 140.2, 137.3, 134.6, 130.9, 129.8, 127.9, 126.5, 126.1, 119.2, 19.9, 12.4 | null | [(194.1, None, None), (190.9, None, None), (152.5, None, None), (140.2, None, None), (137.3, None, None), (134.6, None, None), (130.9, None, None), (129.8, None, None), (127.9, None, None), (126.5, None, None), (126.1, None, None), (119.2, None, None), (19.9, None, None), (12.4, None, None)] | 14 | 14 | 14 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2ccccc2C)C(=O)O1 | 82 | 82 | [0.12434568 0.54453125 0.3050614 0.66640625] | [0.2945611 0.52421875 0.8803674 0.68828125] | 1H NMR | 400 MHz | CD3COCD3 | 8.02 (d, J = 16.4 Hz, 1 H), 7.58-7.62 (m, 1 H), 7.29 (d, J = 1.6 Hz, 1 H), 7.17-7.21 (m, 3 H), 6.85 (d, J = 16.4 Hz, 1 H), 5.96 (d, J = 1.6 Hz, 1 H), 3.52 (s, 3 H), 2.37 (s, 3 H) | null | [('d', ['16.4Hz'], '1H', 8.02, 8.02), ('m', [], '1H', 7.62, 7.58), ('d', ['1.6Hz'], '1H', 7.29, 7.29), ('m', [], '3H', 7.21, 7.17), ('d', ['16.4Hz'], '1H', 6.85, 6.85), ('d', ['1.6Hz'], '1H', 5.96, 5.96), ('s', [], '3H', 3.52, 3.52), ('s', [], '3H', 2.37, 2.37)] | 14 | 10 | 14 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2ccccc2C)C(=O)O1 | 82 | 82 | [0.12434568 0.54453125 0.3050614 0.66640625] | [0.2945611 0.52421875 0.8803674 0.68828125] | 13C NMR | 101 MHz | CD3COCD3 | 169.4, 142.5, 136.6, 135.3, 133.6, 132.4, 130.6, 128.8, 126.4, 125.2, 117.8, 102.4, 56.0, 18.9 | null | [(169.4, None, None), (142.5, None, None), (136.6, None, None), (135.3, None, None), (133.6, None, None), (132.4, None, None), (130.6, None, None), (128.8, None, None), (126.4, None, None), (125.2, None, None), (117.8, None, None), (102.4, None, None), (56.0, None, None), (18.9, None, None)] | 14 | 14 | 14 |
10.1002_chem.202302335 | CSC1C=C(/C=C/c2ccccc2C)C(=O)O1 | 82 | 82 | [0.12434568 0.73828125 0.30450875 0.86171875] | [0.31058787 0.71640625 0.87981476 0.871875 ] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 16.4 Hz, 1 H), 7.52-7.54 (m, 1 H), 7.17-7.23 (m, 3 H), 7.13 (d, J = 2.0 Hz, 1 H), 6.73 (d, J = 16.4 Hz, 1 H), 6.04 (d, J = 2.0 Hz, 1 H), 2.43 (s, 3 H), 2.17 (s, 3 H) | null | [('d', ['16.4Hz'], '1H', 8.02, 8.02), ('m', [], '1H', 7.54, 7.52), ('m', [], '3H', 7.23, 7.17), ('d', ['2.0Hz'], '1H', 7.13, 7.13), ('d', ['16.4Hz'], '1H', 6.73, 6.73), ('d', ['2.0Hz'], '1H', 6.04, 6.04), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 2.17, 2.17)] | 14 | 10 | 14 |
10.1002_chem.202302335 | CSC1C=C(/C=C/c2ccccc2C)C(=O)O1 | 82 | 82 | [0.12434568 0.73828125 0.30450875 0.86171875] | [0.31058787 0.71640625 0.87981476 0.871875 ] | 13C NMR | 101 MHz | CDCl3 | 170.6, 143.5, 137.0, 135.3, 134.2, 131.3, 130.7, 128.9, 126.3, 125.3, 117.1, 84.0, 19.9, 12.2 | null | [(170.6, None, None), (143.5, None, None), (137.0, None, None), (135.3, None, None), (134.2, None, None), (131.3, None, None), (130.7, None, None), (128.9, None, None), (126.3, None, None), (125.3, None, None), (117.1, None, None), (84.0, None, None), (19.9, None, None), (12.2, None, None)] | 14 | 14 | 14 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)C=Cc1ccc2ccccc2c1 | 83 | 83 | [0.1315301 0.27890625 0.33573333 0.41640625] | [0.29400845 0.2640625 0.88092005 0.45703125] | 1H NMR | 600 MHz | CDCl3 | 10.23 (d, J = 7.2 Hz, 1 H), 7.90 (s, 1 H), 7.83-7.86 (m, 3 H), 7.70 (dd, J = 9.0, 1.8 Hz, 1 H), 7.57 (d, J = 15.6 Hz, 1 H), 7.51-7.52 (m, 2 H), 7.22 (d, J = 15.6 Hz, 1 H), 6.48 (d, J = 6.6 Hz, 1 H), 2.50 (s, 3 H) | null | [('d', ['7.2Hz'], '1H', 10.23, 10.23), ('s', [], '1H', 7.9, 7.9), ('m', [], '3H', 7.86, 7.83), ('dd', ['9.0Hz', '1.8Hz'], '1H', 7.7, 7.7), ('d', ['15.6Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.52, 7.51), ('d', ['15.6Hz'], '1H', 7.22, 7.22), ('d', ['6.6Hz'], '1H', 6.48, 6.48), ('s', [], '3H', 2.5, 2.5)] | 14 | 12 | 14 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)C=Cc1ccc2ccccc2c1 | 83 | 83 | [0.1315301 0.27890625 0.33573333 0.41640625] | [0.29400845 0.2640625 0.88092005 0.45703125] | 13C NMR | 151 MHz | CDCl3 | 194.1, 190.7, 152.3, 142.1, 134.0, 133.3, 132.9, 129.4, 128.8, 128.5, 127.8, 127.3, 127.2, 126.8, 123.2, 118.1 | null | [(194.1, None, None), (190.7, None, None), (152.3, None, None), (142.1, None, None), (134.0, None, None), (133.3, None, None), (132.9, None, None), (129.4, None, None), (128.8, None, None), (128.5, None, None), (127.8, None, None), (127.3, None, None), (127.2, None, None), (126.8, None, None), (123.2, None, None), (118... | 17 | 17 | 16 |
10.1002_chem.202302335 | COC1C=C(C=Cc2ccc3ccccc3c2)C(=O)O1 | 83 | 83 | [0.12434568 0.51875 0.34208878 0.6546875 ] | [0.34927319 0.50195312 0.88202535 0.67148438] | 1H NMR | 600 MHz | DMSO-d6 | 8.03 (s, 1 H), 7.89-7.93 (m, 3 H), 7.79-7.81 (m, 2 H), 7.51-7.52 (m, 2 H), 7.49 (s, 1 H), 7.12 (d, J = 16.2 Hz, 1 H), 6.10 (s, 1 H), 3.48 (s, 3 H) | null | [('s', [], '1H', 8.03, 8.03), ('m', [], '3H', 7.93, 7.89), ('m', [], '2H', 7.81, 7.79), ('m', [], '2H', 7.52, 7.51), ('s', [], '1H', 7.49, 7.49), ('d', ['16.2Hz'], '1H', 7.12, 7.12), ('s', [], '1H', 6.1, 6.1), ('s', [], '3H', 3.48, 3.48)] | 14 | 12 | 14 |
10.1002_chem.202302335 | COC1C=C(C=Cc2ccc3ccccc3c2)C(=O)O1 | 83 | 83 | [0.12434568 0.51875 0.34208878 0.6546875 ] | [0.34927319 0.50195312 0.88202535 0.67148438] | 13C NMR | 151 MHz | DMSO-d6 | 170.0, 143.9, 135.9, 133.9, 133.6, 131.9, 128.9, 128.7, 128.3, 128.1, 127.2, 127.1, 123.7, 117.6, 102.8, 56.6 | null | [(170.0, None, None), (143.9, None, None), (135.9, None, None), (133.9, None, None), (133.6, None, None), (131.9, None, None), (128.9, None, None), (128.7, None, None), (128.3, None, None), (128.1, None, None), (127.2, None, None), (127.1, None, None), (123.7, None, None), (117.6, None, None), (102.8, None, None), (56.... | 17 | 17 | 16 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cccc3ccccc23)C(=O)O1 | 86 | 86 | [0.12268774 0.4921875 0.31224581 0.61640625] | [0.12434568 0.4703125 0.87926211 0.625 ] | 1H NMR | 400 MHz | DMSO-d6 | 8.44 (d, J = 16.4 Hz, 1 H), 8.17 (d, J = 8.4 Hz, 1 H), 7.94 (d, J = 8.0 Hz, 1 H), 7.91 (d, J = 9.6 Hz, 1 H), 7.83 (d, J = 7.2 Hz, 1 H), 7.57-7.61 (m, 2 H), 7.50-7.57 (m, 2 H), 6.99 (d, J = 16.0 Hz, 1 H), 6.10 (d, J = 1.6 Hz, 1 H), 3.47 (s, 3 H) | null | [('d', ['16.4Hz'], '1H', 8.44, 8.44), ('d', ['8.4Hz'], '1H', 8.17, 8.17), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('d', ['9.6Hz'], '1H', 7.91, 7.91), ('d', ['7.2Hz'], '1H', 7.83, 7.83), ('m', [], '2H', 7.61, 7.57), ('m', [], '2H', 7.57, 7.5), ('d', ['16.0Hz'], '1H', 6.99, 6.99), ('d', ['1.6Hz'], '1H', 6.1, 6.1), ('s', [], ... | 14 | 12 | 14 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cccc3ccccc23)C(=O)O1 | 86 | 86 | [0.12268774 0.4921875 0.31224581 0.61640625] | [0.12434568 0.4703125 0.87926211 0.625 ] | 13C NMR | 101 MHz | DMSO-d6 | 170.3, 144.2, 133.9, 133.4, 132.5, 132.1, 131.2, 129.7, 129.2, 127.3, 126.7, 126.4, 124.2, 123.6, 119.6, 103.0, 56.7 | null | [(170.3, None, None), (144.2, None, None), (133.9, None, None), (133.4, None, None), (132.5, None, None), (132.1, None, None), (131.2, None, None), (129.7, None, None), (129.2, None, None), (127.3, None, None), (126.7, None, None), (126.4, None, None), (124.2, None, None), (123.6, None, None), (119.6, None, None), (103... | 17 | 17 | 17 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cccs2)C(=O)O1 | 89 | 89 | [0.56812159 0.10722656 0.73059994 0.22539063] | [0.51893597 0.24667969 0.81183912 0.25839844] | 1H NMR | 400 MHz | CDCl3 | 10.12 (d, J = 6.8 Hz, 1 H), 7.40 (dd, J = 2.4, 1.6 Hz, 1 H), 7.30-7.33 (m, 2 H), 7.22 (d, J = 1.6 Hz, 1 H), 7.02 (d, J = 15.6 Hz, 1 H), 6.37 (d, J = 6.8 Hz, 1 H), 2.42 (s, 3 H) | null | [('d', ['6.8Hz'], '1H', 10.12, 10.12), ('dd', ['2.4Hz', '1.6Hz'], '1H', 7.4, 7.4), ('m', [], '2H', 7.33, 7.3), ('d', ['1.6Hz'], '1H', 7.22, 7.22), ('d', ['15.6Hz'], '1H', 7.02, 7.02), ('d', ['6.8Hz'], '1H', 6.37, 6.37), ('s', [], '3H', 2.42, 2.42)] | 10 | 8 | 10 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cccs2)C(=O)O1 | 89 | 89 | [0.56812159 0.10722656 0.73059994 0.22539063] | [0.51893597 0.24667969 0.81183912 0.25839844] | 13C NMR | 101 MHz | CDCl3 | 194.2, 190.7, 152.5, 138.7, 135.8, 127.3, 127.1, 127.0, 124.9, 117.8, 12.4 | null | [(194.2, None, None), (190.7, None, None), (152.5, None, None), (138.7, None, None), (135.8, None, None), (127.3, None, None), (127.1, None, None), (127.0, None, None), (124.9, None, None), (117.8, None, None), (12.4, None, None)] | 11 | 11 | 11 |
10.1021_ja411596q | O(C(c1ccccc1)c1ccc(C#N)cc1)C | 4 | 4 | [0.14900047 0.51171879 0.34324452 0.59062503] | [0.36194855 0.51328127 0.85431985 0.59921877] | 1H NMR | 500 MHz | CDCl3 | 7.62 (d, J = 8.3 Hz, 2H, ArH), 7.48 (d, J = 8.3 Hz, 2H, ArH), 7.37-7.30 (m, 5 H, ArH), 5.27 (s, 1H, ArCHAr), 3.39 (s, 3H, OCH3) | null | [('d', ['8.3Hz'], '2H', 7.62, 7.62), ('d', ['8.3Hz'], '2H', 7.48, 7.48), ('m', [], '5H', 7.37, 7.3), ('s', [], '1H', 5.27, 5.27), ('s', [], '3H', 3.39, 3.39)] | 13 | 7 | 13 |
10.1021_ja411596q | C(c1ccc(C(OCc2ccccc2)c2ccccc2)cc1)#N | 5 | 5 | [0.14963236 0.30195315 0.34273898 0.45078127] | [0.36245406 0.30312502 0.85482539 0.4605469 ] | 13C NMR | 125 MHz | CDCl3 | 147.64, 140.61, 137.64, 132.22, 128.75, 128.46, 128.16, 127.81, 127.71, 127.43, 127.21, 118.85, 111.07, 81.59, 70.60 | null | [(147.64, None, None), (140.61, None, None), (137.64, None, None), (132.22, None, None), (128.75, None, None), (128.46, None, None), (128.16, None, None), (127.81, None, None), (127.71, None, None), (127.43, None, None), (127.21, None, None), (118.85, None, None), (111.07, None, None), (81.59, None, None), (70.6, None,... | 21 | 15 | 15 |
10.1021_ja411596q | C(c1ccc(C(O)c2ccccc2)cc1)#N | 6 | 6 | [0.14988512 0.12890626 0.34501381 0.20820313] | [0.36144304 0.12871095 0.84522063 0.21582033] | 13C NMR | 125 MHz | CDCl3 | 148.70, 142.72, 132.25, 128.86, 128.29, 126.92, 126.63, 118.82, 111.08, 75.60 | null | [(148.7, None, None), (142.72, None, None), (132.25, None, None), (128.86, None, None), (128.29, None, None), (126.92, None, None), (126.63, None, None), (118.82, None, None), (111.08, None, None), (75.6, None, None)] | 14 | 10 | 10 |
10.1021_ja411596q | C(c1ccc(C(C)(O)c2ccccc2)cc1)#N | 6 | 6 | [0.14887408 0.69375002 0.34501381 0.76875005] | [0.36068476 0.69179689 0.84269305 0.78085944] | 13C NMR | 125 MHz | CDCl3 | 153.21, 146.51, 132.01, 128.51, 127.62, 126.47, 125.77, 118.88, 110.57, 75.93, 30.53 | null | [(153.21, None, None), (146.51, None, None), (132.01, None, None), (128.51, None, None), (127.62, None, None), (126.47, None, None), (125.77, None, None), (118.88, None, None), (110.57, None, None), (75.93, None, None), (30.53, None, None)] | 15 | 11 | 11 |
10.1021_ja411596q | C(c1ccc(C(O)c2ccc(C)cc2)cc1)#N | 7 | 7 | [0.14647289 0.4835938 0.38924635 0.56250004] | [0.40112594 0.47695314 0.8462317 0.56367192] | 13C NMR | 125 MHz | CDCl3 | 148.91, 139.90, 138.19, 132.22, 129.54, 126.86, 126.62, 118.87, 110.99, 75.47, 21.14 | null | [(148.91, None, None), (139.9, None, None), (138.19, None, None), (132.22, None, None), (129.54, None, None), (126.86, None, None), (126.62, None, None), (118.87, None, None), (110.99, None, None), (75.47, None, None), (21.14, None, None)] | 15 | 11 | 11 |
10.1021_ja411596q | C(c1ccc(C2OCc3ccccc32)cc1)#N | 8 | 8 | [0.14950598 0.30390628 0.35183826 0.37929689] | [0.36776197 0.30332034 0.83915441 0.39003908] | 13C NMR | 125 MHz | CDCl3 | 147.51, 140.71, 138.69, 132.47, 128.13, 127.75, 127.30, 121.95, 121.19, 118.77, 111.74, 85.27, 73.68 | null | [(147.51, None, None), (140.71, None, None), (138.69, None, None), (132.47, None, None), (128.13, None, None), (127.75, None, None), (127.3, None, None), (121.95, None, None), (121.19, None, None), (118.77, None, None), (111.74, None, None), (85.27, None, None), (73.68, None, None)] | 15 | 13 | 13 |
10.1021_ja411596q | C(c1ccc(C(O)(CCCCl)c2ccc(F)cc2)cc1)#N | 13 | 13 | [0.14862133 0.76093755 0.33768383 0.83750006] | [0.35638789 0.75625002 0.84168199 0.8429688 ] | 13C NMR | 125 MHz | CDCl3 | 161.99 (d, J = 246 Hz), 151.42, 141.42 (d, J = 3.3 Hz), 132.16, 127.70 (d, J = 8.6 Hz), 126.62, 118.67, 115.46 (d, J = 21.6 Hz), 110.91, 76.75, 45.22, 38.91, 26.75 | null | [(161.99, 'd', 246.0), (151.42, None, None), (141.42, 'd', 3.3), (132.16, None, None), (127.7, 'd', 8.6), (126.62, None, None), (118.67, None, None), (115.46, 'd', 21.6), (110.91, None, None), (76.75, None, None), (45.22, None, None), (38.91, None, None), (26.75, None, None)] | 17 | 13 | 13 |
10.1021_ja411596q | [C-]#[N+]c1ccc(C(O)(CCCO)c2ccc(F)cc2)cc1 | 14 | 14 | [0.15342372 0.65234375 0.37130057 0.7414063 ] | [0.39177392 0.65156255 0.84977024 0.73750005] | 13C NMR | 125 MHz | CDCl3 | 161.78 (d, J = 321 Hz), 152.42, 141.95 (d, J = 3.2 Hz), 132.04, 127.77 (d, J = 8.5 Hz), 126.76, 118.84, 115.21 (d, J = 21.5 Hz), 110.50, 76.75, 62.90, 39.23, 26.57 | null | [(161.78, 'd', 321.0), (152.42, None, None), (141.95, 'd', 3.2), (132.04, None, None), (127.77, 'd', 8.5), (126.76, None, None), (118.84, None, None), (115.21, 'd', 21.5), (110.5, None, None), (76.75, None, None), (62.9, None, None), (39.23, None, None), (26.57, None, None)] | 17 | 13 | 13 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2ccc(C(F)(F)F)cc2)=O)cc1 | 2 | 2 | [0.15354483 0.47968754 0.33166786 0.56171879] | [0.14912627 0.48046879 0.84891508 0.71718751] | 1H NMR | 500 MHz | CDCl3 | 7.80 (d, J = 8.2 Hz, 2H), 7.74 (d, J = 8.3 Hz, 2H), 7.39-7.35 (m, 11H), 7.34-7.30 (m, 4H), 5.29 (s, 1H) | null | [('d', ['8.2Hz'], '2H', 7.8, 7.8), ('d', ['8.3Hz'], '2H', 7.74, 7.74), ('m', [], '11H', 7.39, 7.35), ('m', [], '4H', 7.34, 7.3), ('s', [], '1H', 5.29, 5.29)] | 20 | 6 | 20 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2ccc(C(F)(F)F)cc2)=O)cc1 | 2 | 2 | [0.15354483 0.47968754 0.33166786 0.56171879] | [0.14912627 0.48046879 0.84891508 0.71718751] | 13C NMR | 126 MHz | CDCl3 | 151.2, 144.3, 132.9 (q, J = 32.6 Hz), 129.5, 128.1, 127.6, 126.3, 126.0 (q, J = 3.7 Hz), 123.6 (q, J = 272.6 Hz), 73.8 | null | [(151.2, None, None), (144.3, None, None), (132.9, 'q', 32.6), (129.5, None, None), (128.1, None, None), (127.6, None, None), (126.3, None, None), (126.0, 'q', 3.7), (123.6, 'q', 272.6), (73.8, None, None)] | 26 | 10 | 10 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2ccc(C(F)(F)F)cc2)=O)cc1 | 2 | 2 | [0.15354483 0.47968754 0.33166786 0.56171879] | [0.14912627 0.48046879 0.84891508 0.71718751] | 19F NMR | 471 MHz | CDCl3 | -62.75 | null | [(-62.75, None, None)] | 3 | 1 | 1 |
10.1021_jacs.4c04050 | CC(C)c1ccc([S@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)cc1 | 4 | 4 | [0.15133554 0.09335938 0.32531618 0.16152345] | [0.14691699 0.09414063 0.84891508 0.32890628] | 1H NMR | 500 MHz | CDCl3 | 7.59 (d, J = 8.3 Hz, 2H), 7.40-7.38 (m, 6H), 7.36-7.28 (m, 11H), 5.20 (s, 1H), 2.96 (hept, J = 6.9 Hz, 1H), 1.27 (d, J = 6.9 Hz, 6H) | null | [('d', ['8.3Hz'], '2H', 7.59, 7.59), ('m', [], '6H', 7.4, 7.38), ('m', [], '11H', 7.36, 7.28), ('s', [], '1H', 5.2, 5.2), ('hept', ['6.9Hz'], '1H', 2.96, 2.96), ('d', ['6.9Hz'], '6H', 1.27, 1.27)] | 27 | 8 | 27 |
10.1021_jacs.4c04050 | CC(C)c1ccc([S@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)cc1 | 4 | 4 | [0.15133554 0.09335938 0.32531618 0.16152345] | [0.14691699 0.09414063 0.84891508 0.32890628] | 13C NMR | 126 MHz | CDCl3 | 152.0, 144.7, 144.4, 129.5, 128.0, 127.4, 127.1, 125.7, 73.4, 34.0, 23.83, 23.81 | null | [(152.0, None, None), (144.7, None, None), (144.4, None, None), (129.5, None, None), (128.0, None, None), (127.4, None, None), (127.1, None, None), (125.7, None, None), (73.4, None, None), (34.0, None, None), (23.83, None, None), (23.81, None, None)] | 28 | 11 | 12 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(OC)cc2)=O)cc1 | 5 | 5 | [0.15326867 0.13808594 0.33995265 0.21972658] | [0.14912627 0.13828125 0.84836274 0.34726565] | 1H NMR | 500 MHz | CDCl3 | 7.61-7.58 (m, 2H), 7.41-7.38 (m, 6H), 7.37-7.33 (m, 6H), 7.31-7.28 (m, 3H), 6.99-6.96 (m, 2H), 5.18 (s, 1H), 3.84 (s, 3H) | null | [('m', [], '2H', 7.61, 7.58), ('m', [], '6H', 7.41, 7.38), ('m', [], '6H', 7.37, 7.33), ('m', [], '3H', 7.31, 7.28), ('m', [], '2H', 6.99, 6.96), ('s', [], '1H', 5.18, 5.18), ('s', [], '3H', 3.84, 3.84)] | 23 | 7 | 23 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(OC)cc2)=O)cc1 | 5 | 5 | [0.15326867 0.13808594 0.33995265 0.21972658] | [0.14912627 0.13828125 0.84836274 0.34726565] | 13C NMR | 126 MHz | CDCl3 | 161.6, 144.7, 138.4, 129.5, 128.0, 127.4, 127.2, 114.3, 73.3, 55.5 | null | [(161.6, None, None), (144.7, None, None), (138.4, None, None), (129.5, None, None), (128.0, None, None), (127.4, None, None), (127.2, None, None), (114.3, None, None), (73.3, None, None), (55.5, None, None)] | 26 | 10 | 10 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(COC)cc2)=O)cc1 | 6 | 6 | [0.15354483 0.57578127 0.36011232 0.65781256] | [0.37640576 0.57734379 0.84725811 0.67265628] | 1H NMR | 500 MHz | CDCl3 | 7.68-7.65 (m, 2H), 7.45 (d, J = 8.3 Hz, 2H), 7.40-7.37 (m, 6H), 7.36-7.32 (m, 6H), 7.32-7.28 (m, 3H), 5.23 (s, 1H), 4.50 (s, 2H), 3.41 (s, 3H) | null | [('m', [], '2H', 7.68, 7.65), ('d', ['8.3Hz'], '2H', 7.45, 7.45), ('m', [], '6H', 7.4, 7.37), ('m', [], '6H', 7.36, 7.32), ('m', [], '3H', 7.32, 7.28), ('s', [], '1H', 5.23, 5.23), ('s', [], '2H', 4.5, 4.5), ('s', [], '3H', 3.41, 3.41)] | 25 | 8 | 25 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(COC)cc2)=O)cc1 | 6 | 6 | [0.15354483 0.57578127 0.36011232 0.65781256] | [0.37640576 0.57734379 0.84725811 0.67265628] | 13C NMR | 126 MHz | CDCl3 | 146.4, 144.5, 141.3, 129.5, 128.0, 127.9, 127.4, 125.7, 73.9, 73.5, 58.4 | null | [(146.4, None, None), (144.5, None, None), (141.3, None, None), (129.5, None, None), (128.0, None, None), (127.9, None, None), (127.4, None, None), (125.7, None, None), (73.9, None, None), (73.5, None, None), (58.4, None, None)] | 27 | 11 | 11 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc3c(cc2)OCCO3)=O)cc1 | 7 | 7 | [0.15105939 0.64609381 0.32752546 0.71328126] | [0.34464739 0.65000006 0.84725811 0.74687503] | 1H NMR | 500 MHz | CDCl3 | 7.39-7.37 (m, 6H), 7.35-7.31 (m, 6H), 7.31-7.27 (m, 3H), 7.21 (d, J = 2.2 Hz, 1H), 7.12 (dd, J = 8.5, 2.2 Hz, 1H), 6.94 (d, J = 8.5 Hz, 1H), 5.17 (s, 1H), 4.29-4.25 (m, 4H) | null | [('m', [], '6H', 7.39, 7.37), ('m', [], '6H', 7.35, 7.31), ('m', [], '3H', 7.31, 7.27), ('d', ['2.2Hz'], '1H', 7.21, 7.21), ('dd', ['8.5Hz', '2.2Hz'], '1H', 7.12, 7.12), ('d', ['8.5Hz'], '1H', 6.94, 6.94), ('s', [], '1H', 5.17, 5.17), ('m', [], '4H', 4.29, 4.25)] | 23 | 9 | 23 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc3c(cc2)OCCO3)=O)cc1 | 7 | 7 | [0.15105939 0.64609381 0.32752546 0.71328126] | [0.34464739 0.65000006 0.84725811 0.74687503] | 13C NMR | 126 MHz | CDCl3 | 145.8, 144.7, 143.9, 139.7, 129.5, 128.0, 127.4, 118.8, 117.8, 114.9, 73.4, 64.5, 64.3 | null | [(145.8, None, None), (144.7, None, None), (143.9, None, None), (139.7, None, None), (129.5, None, None), (128.0, None, None), (127.4, None, None), (118.8, None, None), (117.8, None, None), (114.9, None, None), (73.4, None, None), (64.5, None, None), (64.3, None, None)] | 27 | 13 | 13 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2c(OC)cccc2)=O)cc1 | 8 | 8 | [0.15133554 0.26445314 0.26787497 0.32070314] | [0.14415539 0.26601564 0.84946742 0.50234376] | 1H NMR | 500 MHz | CDCl3 | 7.73 (dd, J = 7.7, 1.7 Hz, 1H), 7.35 (td, J = 7.8, 1.8 Hz, 1H), 7.30-7.26 (m, 6H), 7.24-7.17 (m, 9H), 6.99 (t, J = 7.6 Hz, 1H), 6.86 (d, J = 9.1 Hz, 1H), 5.34 (s, 1H), 3.75 (s, 3H) | null | [('dd', ['7.7Hz', '1.7Hz'], '1H', 7.73, 7.73), ('td', ['7.8Hz', '1.8Hz'], '1H', 7.35, 7.35), ('m', [], '6H', 7.3, 7.26), ('m', [], '9H', 7.24, 7.17), ('t', ['7.6Hz'], '1H', 6.99, 6.99), ('d', ['9.1Hz'], '1H', 6.86, 6.86), ('s', [], '1H', 5.34, 5.34), ('s', [], '3H', 3.75, 3.75)] | 23 | 9 | 23 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2c(OC)cccc2)=O)cc1 | 8 | 8 | [0.15133554 0.26445314 0.26787497 0.32070314] | [0.14415539 0.26601564 0.84946742 0.50234376] | 13C NMR | 126 MHz | CDCl3 | 155.8, 144.7, 134.8, 132.3, 129.6, 127.7, 127.3, 125.8, 120.9, 111.4, 73.2, 55.6 | null | [(155.8, None, None), (144.7, None, None), (134.8, None, None), (132.3, None, None), (129.6, None, None), (127.7, None, None), (127.3, None, None), (125.8, None, None), (120.9, None, None), (111.4, None, None), (73.2, None, None), (55.6, None, None)] | 26 | 12 | 12 |
10.1021_jacs.4c04050 | CSc1ccc([S@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)cc1 | 8 | 8 | [0.15188787 0.70312507 0.31620293 0.77812503] | [0.14636467 0.70546876 0.84836274 0.91328129] | 1H NMR | 500 MHz | CDCl3 | 7.58-7.55 (m, 2H), 7.39-7.35 (m, 8H), 7.35-7.32 (m, 4H), 7.31-7.28 (m, 5H), 5.20 (s, 1H), 2.50 (s, 3H) | null | [('m', [], '2H', 7.58, 7.55), ('m', [], '8H', 7.39, 7.35), ('m', [], '4H', 7.35, 7.32), ('m', [], '5H', 7.31, 7.28), ('s', [], '1H', 5.2, 5.2), ('s', [], '3H', 2.5, 2.5)] | 23 | 7 | 23 |
10.1021_jacs.4c04050 | CSc1ccc([S@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)cc1 | 8 | 8 | [0.15188787 0.70312507 0.31620293 0.77812503] | [0.14636467 0.70546876 0.84836274 0.91328129] | 13C NMR | 126 MHz | CDCl3 | 144.6, 143.2, 142.8, 129.5, 128.0, 127.5, 126.0, 125.9, 73.4, 15.2 | null | [(144.6, None, None), (143.2, None, None), (142.8, None, None), (129.5, None, None), (128.0, None, None), (127.5, None, None), (126.0, None, None), (125.9, None, None), (73.4, None, None), (15.2, None, None)] | 26 | 10 | 10 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(F)ccc2)=O)cc1 | 9 | 9 | [0.15188787 0.67656253 0.29328166 0.73281251] | [0.30874659 0.67695317 0.84891508 0.74726567] | 1H NMR | 500 MHz | CDCl3 | 7.46-7.44 (m, 2H), 7.41-7.29 (m, 16H), 7.18-7.14 (m, 1H), 5.25 (s, 1H) | null | [('m', [], '2H', 7.46, 7.44), ('m', [], '16H', 7.41, 7.29), ('m', [], '1H', 7.18, 7.14), ('s', [], '1H', 5.25, 5.25)] | 20 | 8 | 20 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(F)ccc2)=O)cc1 | 9 | 9 | [0.15188787 0.67656253 0.29328166 0.73281251] | [0.30874659 0.67695317 0.84891508 0.74726567] | 13C NMR | 126 MHz | CDCl3 | 162.8 (d, J = 250.8 Hz), 149.7 (d, J = 5.7 Hz), 144.4, 130.6 (d, J = 7.6 Hz), 129.5, 128.1, 127.6, 121.4 (d, J = 3.1 Hz), 117.9 (d, J = 21.4 Hz), 113.0 (d, J = 24.1 Hz), 73.6 | null | [(162.8, 'd', 250.8), (149.7, 'd', 5.7), (144.4, None, None), (130.6, 'd', 7.6), (129.5, None, None), (128.1, None, None), (127.6, None, None), (121.4, 'd', 3.1), (117.9, 'd', 21.4), (113.0, 'd', 24.1), (73.6, None, None)] | 25 | 11 | 11 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(F)ccc2)=O)cc1 | 9 | 9 | [0.15188787 0.67656253 0.29328166 0.73281251] | [0.30874659 0.67695317 0.84891508 0.74726567] | 19F NMR | 471 MHz | CDCl3 | -110.29 | null | [(-110.29, None, None)] | 1 | 1 | 1 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(F)c(-c3ccccc3)cc2)=O)cc1 | 10 | 10 | [0.1516117 0.26503908 0.30405188 0.32519531] | [0.14581235 0.26601564 0.84946742 0.53046879] | 1H NMR | 500 MHz | CDCl3 | 7.57-7.50 (m, 4H), 7.49-7.46 (m, 2H), 7.43-7.35 (m, 11H), 7.34-7.29 (m, 4H), 7.27-7.25 (m, 2H), 5.36 (s, 1H) | null | [('m', [], '4H', 7.57, 7.5), ('m', [], '2H', 7.49, 7.46), ('m', [], '11H', 7.43, 7.35), ('m', [], '4H', 7.34, 7.29), ('m', [], '2H', 7.27, 7.25), ('s', [], '1H', 5.36, 5.36)] | 24 | 10 | 24 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(F)c(-c3ccccc3)cc2)=O)cc1 | 10 | 10 | [0.1516117 0.26503908 0.30405188 0.32519531] | [0.14581235 0.26601564 0.84946742 0.53046879] | 13C NMR | 126 MHz | CDCl3 | 159.6 (d, J = 252.9 Hz), 148.5, 148.1 (d, J = 5.8 Hz), 144.4, 134.6 (d, J = 0.8 Hz), 131.7 (d, J = 13.9 Hz), 131.3 (d, J = 3.4 Hz), 129.5, 129.0 (d, J = 3.1 Hz), 128.1, 127.6, 126.6, 121.6 (d, J = 3.5 Hz), 113.8 (d, J = 25.9 Hz), 73.6 | null | [(159.6, 'd', 252.9), (148.5, None, None), (148.1, 'd', 5.8), (144.4, None, None), (134.6, 'd', 0.8), (131.7, 'd', 13.9), (131.3, 'd', 3.4), (129.5, None, None), (129.0, 'd', 3.1), (128.1, None, None), (127.6, None, None), (126.6, None, None), (121.6, 'd', 3.5), (113.8, 'd', 25.9), (73.6, None, None)] | 31 | 15 | 15 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(F)c(-c3ccccc3)cc2)=O)cc1 | 10 | 10 | [0.1516117 0.26503908 0.30405188 0.32519531] | [0.14581235 0.26601564 0.84946742 0.53046879] | 19F NMR | 471 MHz | CDCl3 | -115.05 | null | [(-115.05, None, None)] | 1 | 1 | 1 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(F)c(OC)c(F)c2)=O)cc1 | 12 | 12 | [0.15133554 0.09472657 0.31813604 0.1716797 ] | [0.14691699 0.09428711 0.84836274 0.33007812] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.31 (m, 9H), 7.30-7.27 (m, 5H), 7.25-7.22 (m, 3H), 5.33 (s, 1H), 4.04 (s, 3H) | null | [('m', [], '9H', 7.37, 7.31), ('m', [], '5H', 7.3, 7.27), ('m', [], '3H', 7.25, 7.22), ('s', [], '1H', 5.33, 5.33), ('s', [], '3H', 4.04, 4.04)] | 21 | 6 | 21 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(F)c(OC)c(F)c2)=O)cc1 | 12 | 12 | [0.15133554 0.09472657 0.31813604 0.1716797 ] | [0.14691699 0.09428711 0.84836274 0.33007812] | 13C NMR | 126 MHz | CDCl3 | 155.2 (dd, J = 253.4, 5.3 Hz), 144.2, 141.4 (t, J = 5.9 Hz), 138.5 (t, J = 13.7 Hz), 129.4, 128.1, 127.6, 110.0 (dd, J = 25.2, 11.3 Hz), 73.6, 61.7 (t, J = 3.6 Hz) | null | [(155.2, 'dd', [253.4, 5.3]), (144.2, None, None), (141.4, 't', 5.9), (138.5, 't', 13.7), (129.4, None, None), (128.1, None, None), (127.6, None, None), (110.0, 'dd', [25.2, 11.3]), (73.6, None, None), (61.7, 't', 3.6)] | 26 | 10 | 10 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(F)c(OC)c(F)c2)=O)cc1 | 12 | 12 | [0.15133554 0.09472657 0.31813604 0.1716797 ] | [0.14691699 0.09428711 0.84836274 0.33007812] | 19F NMR | 471 MHz | CDCl3 | -125.11 | null | [(-125.11, None, None)] | 2 | 1 | 1 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(Cl)ccc2)=O)cc1 | 12 | 12 | [0.15105939 0.53242192 0.3018426 0.5886719 ] | [0.14526003 0.53281252 0.84946742 0.74140629] | 1H NMR | 500 MHz | CDCl3 | 7.62 (t, J = 1.9 Hz, 1H), 7.54 (dt, J = 7.3, 1.6 Hz, 1H), 7.45-7.39 (m, 2H), 7.38-7.25 (m, 15H), 5.25 (s, 1H) | null | [('t', ['1.9Hz'], '1H', 7.62, 7.62), ('dt', ['7.3Hz', '1.6Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.45, 7.39), ('m', [], '15H', 7.38, 7.25), ('s', [], '1H', 5.25, 5.25)] | 20 | 8 | 20 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2cc(Cl)ccc2)=O)cc1 | 12 | 12 | [0.15105939 0.53242192 0.3018426 0.5886719 ] | [0.14526003 0.53281252 0.84946742 0.74140629] | 13C NMR | 126 MHz | CDCl3 | 149.2, 144.3, 131.0, 130.2, 129.5, 128.1, 127.9, 127.6, 125.7, 123.7, 73.6 | null | [(149.2, None, None), (144.3, None, None), (131.0, None, None), (130.2, None, None), (129.5, None, None), (128.1, None, None), (127.9, None, None), (127.6, None, None), (125.7, None, None), (123.7, None, None), (73.6, None, None)] | 25 | 11 | 11 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(OC)c(Cl)c2)=O)cc1 | 13 | 13 | [0.1516117 0.50390629 0.31758373 0.57421879] | [0.14802163 0.50507817 0.84891508 0.7136719 ] | 1H NMR | 500 MHz | CDCl3 | 7.43 (d, J = 8.2 Hz, 1H), 7.39-7.35 (m, 11H), 7.34-7.29 (m, 5H), 7.09 (dd, J = 8.2, 2.0 Hz, 1H), 5.26 (s, 1H), 3.91 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 7.43, 7.43), ('m', [], '11H', 7.39, 7.35), ('m', [], '5H', 7.34, 7.29), ('dd', ['8.2Hz', '2.0Hz'], '1H', 7.09, 7.09), ('s', [], '1H', 5.26, 5.26), ('s', [], '3H', 3.91, 3.91)] | 22 | 8 | 22 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(OC)c(Cl)c2)=O)cc1 | 13 | 13 | [0.1516117 0.50390629 0.31758373 0.57421879] | [0.14802163 0.50507817 0.84891508 0.7136719 ] | 13C NMR | 126 MHz | CDCl3 | 155.4, 147.0, 144.4, 130.5, 129.4, 128.1, 127.6, 125.2, 118.3, 108.9, 73.5, 56.4 | null | [(155.4, None, None), (147.0, None, None), (144.4, None, None), (130.5, None, None), (129.4, None, None), (128.1, None, None), (127.6, None, None), (125.2, None, None), (118.3, None, None), (108.9, None, None), (73.5, None, None), (56.4, None, None)] | 26 | 12 | 12 |
10.1021_jacs.4c04050 | Cc1cc([S@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)ccc1Br | 14 | 14 | [0.15105939 0.50156252 0.3073658 0.56250004] | [0.14691699 0.50468753 0.85278131 0.74062501] | 1H NMR | 500 MHz | CDCl3 | 7.61 (d, J = 8.3 Hz, 1H), 7.48 (d, J = 2.3 Hz, 1H), 7.41-7.38 (m, 6H), 7.37-7.33 (m, 6H), 7.32-7.28 (m, 4H), 5.26 (s, 1H), 2.43 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 7.61, 7.61), ('d', ['2.3Hz'], '1H', 7.48, 7.48), ('m', [], '6H', 7.41, 7.38), ('m', [], '6H', 7.37, 7.33), ('m', [], '4H', 7.32, 7.28), ('s', [], '1H', 5.26, 5.26), ('s', [], '3H', 2.43, 2.43)] | 22 | 8 | 22 |
10.1021_jacs.4c04050 | Cc1cc([S@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)ccc1Br | 14 | 14 | [0.15105939 0.50156252 0.3073658 0.56250004] | [0.14691699 0.50468753 0.85278131 0.74062501] | 13C NMR | 126 MHz | CDCl3 | 146.2, 144.4, 138.9, 132.8, 129.4, 128.0, 127.5, 127.4, 126.5, 124.3, 73.5, 23.0 | null | [(146.2, None, None), (144.4, None, None), (138.9, None, None), (132.8, None, None), (129.4, None, None), (128.0, None, None), (127.5, None, None), (127.4, None, None), (126.5, None, None), (124.3, None, None), (73.5, None, None), (23.0, None, None)] | 26 | 12 | 12 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2ccc(C(F)F)cc2)=O)cc1 | 15 | 15 | [0.15382098 0.50351565 0.34133345 0.5730469 ] | [0.3581792 0.50546877 0.84836274 0.59765629] | 13C NMR | 126 MHz | CDCl3 | 150.0 (t, J = 1.26 Hz), 144.4, 136.9 (t, J = 22.6 Hz), 129.5, 128.1, 127.6, 126.3 (t, J = 6.1 Hz), 126.2, 113.9 (t, J = 239.7 Hz), 73.7 | null | [(150.0, 't', 1.26), (144.4, None, None), (136.9, 't', 22.6), (129.5, None, None), (128.1, None, None), (127.6, None, None), (126.3, 't', 6.1), (126.2, None, None), (113.9, 't', 239.7), (73.7, None, None)] | 26 | 10 | 10 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2ccc(C(F)F)cc2)=O)cc1 | 15 | 15 | [0.15382098 0.50351565 0.34133345 0.5730469 ] | [0.3581792 0.50546877 0.84836274 0.59765629] | 19F NMR | 471 MHz | CDCl3 | -111.53 | null | [(-111.53, None, None)] | 2 | 1 | 1 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(OC(F)(F)F)cc2)=O)cc1 | 16 | 16 | [0.15354483 0.13828125 0.34022882 0.21796876] | [0.35596992 0.13789063 0.84836274 0.2357422 ] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.70 (m, 2H), 7.39-7.29 (m, 17H), 5.26 (s, 1H) | null | [('m', [], '2H', 7.73, 7.7), ('m', [], '17H', 7.39, 7.29), ('s', [], '1H', 5.26, 5.26)] | 20 | 6 | 20 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(OC(F)(F)F)cc2)=O)cc1 | 16 | 16 | [0.15354483 0.13828125 0.34022882 0.21796876] | [0.35596992 0.13789063 0.84836274 0.2357422 ] | 13C NMR | 101 MHz | CDCl3 | 151.0 (q, J = 2.0 Hz), 145.6, 144.4, 129.5, 128.1, 127.61, 127.58, 121.2, 120.3 (q, J = 258.5 Hz), 73.6 | null | [(151.0, 'q', 2.0), (145.6, None, None), (144.4, None, None), (129.5, None, None), (128.1, None, None), (127.61, None, None), (127.58, None, None), (121.2, None, None), (120.3, 'q', 258.5), (73.6, None, None)] | 26 | 10 | 10 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(OC(F)(F)F)cc2)=O)cc1 | 16 | 16 | [0.15354483 0.13828125 0.34022882 0.21796876] | [0.35596992 0.13789063 0.84836274 0.2357422 ] | 19F NMR | 376 MHz | CDCl3 | -57.74 | null | [(-57.74, None, None)] | 3 | 1 | 1 |
10.1021_jacs.4c04050 | FC(F)(F)COc1ccc([S@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)cc1 | 16 | 16 | [0.15326867 0.54765628 0.3725395 0.61796878] | [0.3882806 0.54921876 0.84891508 0.64765629] | 1H NMR | 500 MHz | CDCl3 | 7.65-7.62 (m, 2H), 7.39-7.32 (m, 12H), 7.32-7.28 (m, 3H), 7.04-7.01 (m, 2H), 5.19 (s, 1H), 4.39 (q, J = 8.0 Hz, 2H) | null | [('m', [], '2H', 7.65, 7.62), ('m', [], '12H', 7.39, 7.32), ('m', [], '3H', 7.32, 7.28), ('m', [], '2H', 7.04, 7.01), ('s', [], '1H', 5.19, 5.19), ('q', ['8.0Hz'], '2H', 4.39, 4.39)] | 22 | 7 | 22 |
10.1021_jacs.4c04050 | FC(F)(F)COc1ccc([S@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)cc1 | 16 | 16 | [0.15326867 0.54765628 0.3725395 0.61796878] | [0.3882806 0.54921876 0.84891508 0.64765629] | 13C NMR | 126 MHz | CDCl3 | 159.2, 144.5, 140.7, 129.5, 128.0, 127.6, 127.5, 123.1 (q, J = 278.1 Hz), 115.2, 73.4, 65.7 (q, J = 36.0 Hz) | null | [(159.2, None, None), (144.5, None, None), (140.7, None, None), (129.5, None, None), (128.0, None, None), (127.6, None, None), (127.5, None, None), (123.1, 'q', 278.1), (115.2, None, None), (73.4, None, None), (65.7, 'q', 36.0)] | 27 | 11 | 11 |
10.1021_jacs.4c04050 | FC(F)(F)COc1ccc([S@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)cc1 | 16 | 16 | [0.15326867 0.54765628 0.3725395 0.61796878] | [0.3882806 0.54921876 0.84891508 0.64765629] | 19F NMR | 471 MHz | CDCl3 | -73.81 | null | [(-73.81, None, None)] | 3 | 1 | 1 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(C(=O)OC)cc2)=O)cc1 | 17 | 17 | [0.15354483 0.20996096 0.35569378 0.27988283] | [0.37336799 0.21015626 0.84836274 0.30664062] | 1H NMR | 500 MHz | CDCl3 | 8.13-8.11 (m, 2H), 7.75-7.73 (m, 2H), 7.39-7.29 (m, 15H), 5.31 (s, 1H), 3.94 (s, 3H) | null | [('m', [], '2H', 8.13, 8.11), ('m', [], '2H', 7.75, 7.73), ('m', [], '15H', 7.39, 7.29), ('s', [], '1H', 5.31, 5.31), ('s', [], '3H', 3.94, 3.94)] | 23 | 7 | 23 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(C(=O)OC)cc2)=O)cc1 | 17 | 17 | [0.15354483 0.20996096 0.35569378 0.27988283] | [0.37336799 0.21015626 0.84836274 0.30664062] | 13C NMR | 126 MHz | CDCl3 | 166.1, 151.9, 144.3, 132.3, 130.1, 129.5, 128.1, 127.6, 125.7, 73.7, 52.4 | null | [(166.1, None, None), (151.9, None, None), (144.3, None, None), (132.3, None, None), (130.1, None, None), (129.5, None, None), (128.1, None, None), (127.6, None, None), (125.7, None, None), (73.7, None, None), (52.4, None, None)] | 27 | 11 | 11 |
10.1021_jacs.4c04050 | CC(C)(C)OC(c1cc([S@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)ccc1)=O | 17 | 17 | [0.15133554 0.61953126 0.35845537 0.68203126] | [0.37447262 0.62187503 0.84836274 0.71953128] | 1H NMR | 500 MHz | CDCl3 | 8.32 (t, J = 1.7 Hz, 1H), 8.10 (dt, J = 7.8, 1.4 Hz, 1H), 7.83 (dt, J = 7.9, 1.5 Hz, 1H), 7.54 (t, J = 7.8 Hz, 1H), 7.39-7.27 (m, 15H), 5.22 (s, 1H), 1.60 (s, 9H) | null | [('t', ['1.7Hz'], '1H', 8.32, 8.32), ('dt', ['7.8Hz', '1.4Hz'], '1H', 8.1, 8.1), ('dt', ['7.9Hz', '1.5Hz'], '1H', 7.83, 7.83), ('t', ['7.8Hz'], '1H', 7.54, 7.54), ('m', [], '15H', 7.39, 7.27), ('s', [], '1H', 5.22, 5.22), ('s', [], '9H', 1.6, 1.6)] | 29 | 9 | 29 |
10.1021_jacs.4c04050 | CC(C)(C)OC(c1cc([S@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)=O)ccc1)=O | 17 | 17 | [0.15133554 0.61953126 0.35845537 0.68203126] | [0.37447262 0.62187503 0.84836274 0.71953128] | 13C NMR | 126 MHz | CDCl3 | 164.6, 147.7, 144.4, 133.0, 131.8, 129.5, 129.0, 128.0, 127.9, 127.5, 126.6, 81.7, 76.8, 28.1 | null | [(164.6, None, None), (147.7, None, None), (144.4, None, None), (133.0, None, None), (131.8, None, None), (129.5, None, None), (129.0, None, None), (128.0, None, None), (127.9, None, None), (127.5, None, None), (126.6, None, None), (81.7, None, None), (76.8, None, None), (28.1, None, None)] | 30 | 14 | 14 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2cscc2)=O)cc1 | 19 | 19 | [0.1516117 0.26601564 0.26318024 0.32070314] | [0.28057831 0.26601564 0.84725811 0.33632814] | 1H NMR | 500 MHz | CDCl3 | 7.71 (dd, J = 3.1, 1.3 Hz, 1H), 7.42-7.28 (m, 16H), 7.12 (dd, J = 5.1, 1.3 Hz, 1H), 5.37 (s, 1H) | null | [('dd', ['3.1Hz', '1.3Hz'], '1H', 7.71, 7.71), ('m', [], '16H', 7.42, 7.28), ('dd', ['5.1Hz', '1.3Hz'], '1H', 7.12, 7.12), ('s', [], '1H', 5.37, 5.37)] | 19 | 7 | 19 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2cscc2)=O)cc1 | 19 | 19 | [0.1516117 0.26601564 0.26318024 0.32070314] | [0.28057831 0.26601564 0.84725811 0.33632814] | 13C NMR | 126 MHz | CDCl3 | 147.4, 144.6, 129.4, 128.0, 127.7, 127.5, 126.9, 124.9, 73.3 | null | [(147.4, None, None), (144.6, None, None), (129.4, None, None), (128.0, None, None), (127.7, None, None), (127.5, None, None), (126.9, None, None), (124.9, None, None), (73.3, None, None)] | 23 | 9 | 9 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(C=C)cc2)=O)cc1 | 19 | 19 | [0.15050707 0.67656253 0.31012739 0.73281251] | [0.32504003 0.67656253 0.84836274 0.74687503] | 1H NMR | 500 MHz | CDCl3 | 7.63 (d, J = 8.4 Hz, 2H), 7.50 (d, J = 8.4 Hz, 2H), 7.39-7.37 (m, 6H), 7.36-7.32 (m, 6H), 7.32-7.28 (m, 3H), 6.74 (dd, J = 17.6, 10.9 Hz, 1H), 5.84 (d, J = 17.6 Hz, 1H), 5.36 (d, J = 10.9 Hz, 1H), 5.20 (s, 1H) | null | [('d', ['8.4Hz'], '2H', 7.63, 7.63), ('d', ['8.4Hz'], '2H', 7.5, 7.5), ('m', [], '6H', 7.39, 7.37), ('m', [], '6H', 7.36, 7.32), ('m', [], '3H', 7.32, 7.28), ('dd', ['17.6Hz', '10.9Hz'], '1H', 6.74, 6.74), ('d', ['17.6Hz'], '1H', 5.84, 5.84), ('d', ['10.9Hz'], '1H', 5.36, 5.36), ('s', [], '1H', 5.2, 5.2)] | 23 | 8 | 23 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(C=C)cc2)=O)cc1 | 19 | 19 | [0.15050707 0.67656253 0.31012739 0.73281251] | [0.32504003 0.67656253 0.84836274 0.74687503] | 13C NMR | 126 MHz | CDCl3 | 146.3, 144.6, 140.1, 135.7, 129.5, 128.0, 127.5, 126.7, 125.9, 116.1, 73.5 | null | [(146.3, None, None), (144.6, None, None), (140.1, None, None), (135.7, None, None), (129.5, None, None), (128.0, None, None), (127.5, None, None), (126.7, None, None), (125.9, None, None), (116.1, None, None), (73.5, None, None)] | 27 | 11 | 11 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(OCC=C)cc2)=O)cc1 | 20 | 20 | [0.1516117 0.26093751 0.35127521 0.32187502] | [0.36784479 0.26621096 0.84836274 0.36347657] | 1H NMR | 500 MHz | CDCl3 | 7.40-7.37 (m, 7H), 7.36-7.33 (m, 6H), 7.31-7.27 (m, 4H), 7.22 (dt, J = 7.8, 1.2 Hz, 1H), 7.01 (ddd, J = 8.2, 2.6, 0.9 Hz, 1H), 6.04 (ddt, J = 17.3, 10.6, 5.3 Hz, 1H), 5.41 (dq, J = 17.3, 1.6 Hz, 1H), 5.30 (dq, J = 10.5, 1.5 Hz, 1H), 5.24 (s, 1H), 4.56 (dq, J = 5.4, 1.4 Hz, 2H) | null | [('m', [], '7H', 7.4, 7.37), ('m', [], '6H', 7.36, 7.33), ('m', [], '4H', 7.31, 7.27), ('dt', ['7.8Hz', '1.2Hz'], '1H', 7.22, 7.22), ('ddd', ['8.2Hz', '2.6Hz', '0.9Hz'], '1H', 7.01, 7.01), ('ddt', ['17.3Hz', '10.6Hz', '5.3Hz'], '1H', 6.04, 6.04), ('dq', ['17.3Hz', '1.6Hz'], '1H', 5.41, 5.41), ('dq', ['10.5Hz', '1.5Hz']... | 25 | 9 | 25 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@@](c2ccc(OCC=C)cc2)=O)cc1 | 20 | 20 | [0.1516117 0.26093751 0.35127521 0.32187502] | [0.36784479 0.26621096 0.84836274 0.36347657] | 13C NMR | 126 MHz | CDCl3 | 159.0, 148.6, 144.6, 132.7, 129.5, 128.0, 127.5, 126.6, 118.0, 110.9, 73.5, 69.0 | null | [(159.0, None, None), (148.6, None, None), (144.6, None, None), (132.7, None, None), (129.5, None, None), (128.0, None, None), (127.5, None, None), (126.6, None, None), (118.0, None, None), (110.9, None, None), (73.5, None, None), (69.0, None, None)] | 28 | 12 | 12 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2ccc(OCCBr)cc2)=O)cc1 | 20 | 20 | [0.1516117 0.72812506 0.36480703 0.78750001] | [0.38110047 0.73359379 0.84836274 0.82734379] | 1H NMR | 500 MHz | CDCl3 | 7.61-7.58 (m, 2H), 7.39-7.37 (m, 6H), 7.36-7.32 (m, 6H), 7.31-7.28 (m, 3H), 7.00-6.97 (m, 2H), 5.16 (s, 1H), 4.32 (t, J = 6.2 Hz, 2H), 3.65 (t, J = 6.2 Hz, 2H) | null | [('m', [], '2H', 7.61, 7.58), ('m', [], '6H', 7.39, 7.37), ('m', [], '6H', 7.36, 7.32), ('m', [], '3H', 7.31, 7.28), ('m', [], '2H', 7.0, 6.97), ('s', [], '1H', 5.16, 5.16), ('t', ['6.2Hz'], '2H', 4.32, 4.32), ('t', ['6.2Hz'], '2H', 3.65, 3.65)] | 24 | 8 | 24 |
10.1021_jacs.4c04050 | N[S@@](C1C=CC(C(F)(F)F)=CC=1)=O | 21 | 21 | [0.59540041 0.4167969 0.75004991 0.47851566] | [0.1474693 0.52734379 0.84891508 0.90312503] | 1H NMR | 500 MHz | CD3COCD3 | 7.94 (d, J = 8.3 Hz, 2H), 7.88 (d, J = 8.2 Hz, 2H), 5.82 (s, 2H) | null | [('d', ['8.3Hz'], '2H', 7.94, 7.94), ('d', ['8.2Hz'], '2H', 7.88, 7.88), ('s', [], '2H', 5.82, 5.82)] | 6 | 3 | 6 |
10.1021_jacs.4c04050 | N[S@@](C1C=CC(C(F)(F)F)=CC=1)=O | 21 | 21 | [0.59540041 0.4167969 0.75004991 0.47851566] | [0.1474693 0.52734379 0.84891508 0.90312503] | 13C NMR | 126 MHz | CD3COCD3 | 153.9, 132.6 (q, J = 32.3 Hz), 127.4, 126.5 (q, J = 3.8 Hz), 125.1 (q, J = 271.8 Hz) | null | [(153.9, None, None), (132.6, 'q', 32.3), (127.4, None, None), (126.5, 'q', 3.8), (125.1, 'q', 271.8)] | 7 | 5 | 5 |
10.1021_jacs.4c04050 | N[S@@](C1C=CC(C(F)(F)F)=CC=1)=O | 21 | 21 | [0.59540041 0.4167969 0.75004991 0.47851566] | [0.1474693 0.52734379 0.84891508 0.90312503] | 19F NMR | 471 MHz | CD3COCD3 | -63.19 | null | [(-63.19, None, None)] | 3 | 1 | 1 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N(CC=C)[S@](c2ccc(C(F)(F)F)cc2)=O)cc1 | 22 | 22 | [0.58877259 0.1663086 0.75004991 0.24140626] | [0.1474693 0.27578126 0.84891508 0.78984378] | 1H NMR | 500 MHz | CD3COCD3 | 7.97-7.95 (m, 2H), 7.89-7.87 (m, 2H), 7.63-7.60 (m, 6H), 7.41-7.37 (m, 6H), 7.32-7.28 (m, 3H), 5.38-5.30 (m, 1H), 4.51-4.47 (m, 1H), 4.42-4.39 (m, 1H), 3.71-3.65 (m, 1H), 3.33-3.27 (m, 1H) | null | [('m', [], '2H', 7.97, 7.95), ('m', [], '2H', 7.89, 7.87), ('m', [], '6H', 7.63, 7.6), ('m', [], '6H', 7.41, 7.37), ('m', [], '3H', 7.32, 7.28), ('m', [], '1H', 5.38, 5.3), ('m', [], '1H', 4.51, 4.47), ('m', [], '1H', 4.42, 4.39), ('m', [], '1H', 3.71, 3.65), ('m', [], '1H', 3.33, 3.27)] | 24 | 8 | 24 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N(CC=C)[S@](c2ccc(C(F)(F)F)cc2)=O)cc1 | 22 | 22 | [0.58877259 0.1663086 0.75004991 0.24140626] | [0.1474693 0.27578126 0.84891508 0.78984378] | 13C NMR | 126 MHz | CD3COCD3 | 151.3, 143.9, 136.5, 132.8 (q, J = 32.5 Hz), 131.4, 128.8, 128.7, 128.2, 126.6 (q, J = 3.9 Hz), 125.1 (q, J = 272.2 Hz), 116.5, 81.8, 49.3 | null | [(151.3, None, None), (143.9, None, None), (136.5, None, None), (132.8, 'q', 32.5), (131.4, None, None), (128.8, None, None), (128.7, None, None), (128.2, None, None), (126.6, 'q', 3.9), (125.1, 'q', 272.2), (116.5, None, None), (81.8, None, None), (49.3, None, None)] | 29 | 13 | 13 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N(CC=C)[S@](c2ccc(C(F)(F)F)cc2)=O)cc1 | 22 | 22 | [0.58877259 0.1663086 0.75004991 0.24140626] | [0.1474693 0.27578126 0.84891508 0.78984378] | 19F NMR | 471 MHz | CD3COCD3 | -63.10 | null | [(-63.1, None, None)] | 3 | 1 | 1 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2ccc(C(F)(F)F)cc2)=O)cc1 | 23 | 23 | [0.24868185 0.76953132 0.40761179 0.83203132] | [0.14691699 0.22226563 0.84891508 0.7363282 ] | 1H NMR | 500 MHz | CDCl3 | 8.27 (d, J = 8.2 Hz, 2H), 7.87 (d, J = 8.3 Hz, 2H), 7.45-7.43 (m, 6H), 7.35-7.28 (m, 9H) | null | [('d', ['8.2Hz'], '2H', 8.27, 8.27), ('d', ['8.3Hz'], '2H', 7.87, 7.87), ('m', [], '6H', 7.45, 7.43), ('m', [], '9H', 7.35, 7.28)] | 20 | 6 | 19 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2ccc(C(F)(F)F)cc2)=O)cc1 | 23 | 23 | [0.24868185 0.76953132 0.40761179 0.83203132] | [0.14691699 0.22226563 0.84891508 0.7363282 ] | 13C NMR | 126 MHz | CDCl3 | 145.9 (d, J = 4.2 Hz), 141.4 (d, J = 31.5 Hz), 135.3 (q, J = 33.4 Hz), 128.7, 128.0, 127.9, 127.2, 126.4 (q, J = 3.7 Hz), 123.1 (q, J = 273.4 Hz), 74.5 (d, J = 4.3 Hz) | null | [(145.9, 'd', 4.2), (141.4, 'd', 31.5), (135.3, 'q', 33.4), (128.7, None, None), (128.0, None, None), (127.9, None, None), (127.2, None, None), (126.4, 'q', 3.7), (123.1, 'q', 273.4), (74.5, 'd', 4.3)] | 26 | 10 | 10 |
10.1021_jacs.4c04050 | c1ccc(C(c2ccccc2)(c2ccccc2)N[S@](c2ccc(C(F)(F)F)cc2)=O)cc1 | 23 | 23 | [0.24868185 0.76953132 0.40761179 0.83203132] | [0.14691699 0.22226563 0.84891508 0.7363282 ] | 19F NMR | 471 MHz | CD3COCD3 | 90.95,-63.78 | null | [(90.95, None, None), (-63.78, None, None)] | 3 | 1 | 2 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(Cl)ncnc12)C(OCC)=O)CC | 2 | 2 | [0.14912627 0.55507814 0.27146503 0.64179692] | [0.14857395 0.66367193 0.32476386 0.67617189] | 1H NMR | 400 MHz | CDCl3 | 8.75 (s, 1H), 8.12 (s, 1H), 5.88-5.75 (m, 2H), 4.84 (d, J = 5.2 Hz, 2H), 4.21-4.14 (m, 4H), 3.42 (t, J = 7.2 Hz, 1H), 2.68 (t, J = 6.4 Hz, 2H), 1.24 (t, J = 6.8 Hz, 6H) | null | [('s', [], '1H', 8.75, 8.75), ('s', [], '1H', 8.12, 8.12), ('m', [], '2H', 5.88, 5.75), ('d', ['5.2Hz'], '2H', 4.84, 4.84), ('m', [], '4H', 4.21, 4.14), ('t', ['7.2Hz'], '1H', 3.42, 3.42), ('t', ['6.4Hz'], '2H', 2.68, 2.68), ('t', ['6.8Hz'], '6H', 1.24, 1.24)] | 19 | 9 | 19 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(Cl)ncnc12)C(OCC)=O)CC | 2 | 2 | [0.14912627 0.55507814 0.27146503 0.64179692] | [0.14857395 0.66367193 0.32476386 0.67617189] | 13C NMR | 100 MHz | CDCl3 | 168.3, 151.7, 151.4, 150.7, 144.7, 132.7, 131.3, 125.5, 61.4, 51.0, 45.4, 31.0, 13.9 | null | [(168.3, None, None), (151.7, None, None), (151.4, None, None), (150.7, None, None), (144.7, None, None), (132.7, None, None), (131.3, None, None), (125.5, None, None), (61.4, None, None), (51.0, None, None), (45.4, None, None), (31.0, None, None), (13.9, None, None)] | 16 | 13 | 13 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(Cl)ncnc12)C(OC)=O)C | 3 | 3 | [0.14829779 0.10996094 0.27560743 0.19550782] | [0.14912627 0.21914064 0.32338307 0.23125001] | 1H NMR | 400 MHz | DMSO-d6 | 8.78 (s, 1H), 8.63 (s, 1H), 5.83-5.76 (m, 1H), 5.67-5.60 (m, 1H), 4.85 (d, J = 6.0 Hz, 2H), 3.63 (t, J = 7.6 Hz, 1H), 3.58 (s, 6H), 2.49 (m, 2H) | null | [('s', [], '1H', 8.78, 8.78), ('s', [], '1H', 8.63, 8.63), ('m', [], '1H', 5.83, 5.76), ('m', [], '1H', 5.67, 5.6), ('d', ['6.0Hz'], '2H', 4.85, 4.85), ('t', ['7.6Hz'], '1H', 3.63, 3.63), ('s', [], '6H', 3.58, 3.58), ('m', [], '2H', 2.49, 2.49)] | 15 | 8 | 15 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(Cl)ncnc12)C(OC)=O)C | 3 | 3 | [0.14829779 0.10996094 0.27560743 0.19550782] | [0.14912627 0.21914064 0.32338307 0.23125001] | 13C NMR | 100 MHz | DMSO-d6 | 169.3, 152.1, 152.0, 149.5, 147.6, 131.2, 131.1, 127.1, 52.8, 50.8, 45.6, 31.3 | null | [(169.3, None, None), (152.1, None, None), (152.0, None, None), (149.5, None, None), (147.6, None, None), (131.2, None, None), (131.1, None, None), (127.1, None, None), (52.8, None, None), (50.8, None, None), (45.6, None, None), (31.3, None, None)] | 14 | 12 | 12 |
10.1039_c4cc09844g | CC(C)OC(C(C(=O)OC(C)C)C/C=C/Cn1c2c(c(Cl)ncn2)nc1)=O | 3 | 3 | [0.14912627 0.37714844 0.273122 0.46328126] | [0.14857395 0.48828129 0.32476386 0.50078128] | 1H NMR | 400 MHz | CDCl3 | 8.75 (s, 1H), 8.12 (s, 1H), 5.88-5.74 (m, 2H), 5.07-4.98 (m, 2H), 4.83 (d, J = 5.6 Hz, 2H), 3.34 (t, J = 7.2 Hz, 1H), 2.65 (t, J = 6.4 Hz, 2H), 1.21 (t, J = 3.2 Hz, 12H) | null | [('s', [], '1H', 8.75, 8.75), ('s', [], '1H', 8.12, 8.12), ('m', [], '2H', 5.88, 5.74), ('m', [], '2H', 5.07, 4.98), ('d', ['5.6Hz'], '2H', 4.83, 4.83), ('t', ['7.2Hz'], '1H', 3.34, 3.34), ('t', ['6.4Hz'], '2H', 2.65, 2.65), ('t', ['3.2Hz'], '12H', 1.21, 1.21)] | 23 | 9 | 23 |
10.1039_c4cc09844g | CC(C)OC(C(C(=O)OC(C)C)C/C=C/Cn1c2c(c(Cl)ncn2)nc1)=O | 3 | 3 | [0.14912627 0.37714844 0.273122 0.46328126] | [0.14857395 0.48828129 0.32476386 0.50078128] | 13C NMR | 100 MHz | CDCl3 | 168.0, 152.0, 151.6, 151.0, 144.8, 133.1, 131.6, 125.4, 69.2, 51.5, 45.6, 31.1, 21.6, 21.5 | null | [(168.0, None, None), (152.0, None, None), (151.6, None, None), (151.0, None, None), (144.8, None, None), (133.1, None, None), (131.6, None, None), (125.4, None, None), (69.2, None, None), (51.5, None, None), (45.6, None, None), (31.1, None, None), (21.6, None, None), (21.5, None, None)] | 18 | 13 | 14 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(Cl)ncnc12)C(OC(C)(C)C)=O)C(C)(C)C | 3 | 3 | [0.14912627 0.66523442 0.27698822 0.75117192] | [0.1488501 0.77500006 0.32476386 0.78750001] | 1H NMR | 400 MHz | CDCl3 | 8.75 (s, 1H), 8.13 (s, 1H), 5.87-5.74 (m, 2H), 4.84 (d, J = 5.2 Hz, 2H), 3.22 (t, J = 7.2 Hz, 1H), 2.59 (t, J = 6.4 Hz, 2H), 1.42 (s, 18H) | null | [('s', [], '1H', 8.75, 8.75), ('s', [], '1H', 8.13, 8.13), ('m', [], '2H', 5.87, 5.74), ('d', ['5.2Hz'], '2H', 4.84, 4.84), ('t', ['7.2Hz'], '1H', 3.22, 3.22), ('t', ['6.4Hz'], '2H', 2.59, 2.59), ('s', [], '18H', 1.42, 1.42)] | 27 | 8 | 27 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(Cl)ncnc12)C(OC(C)(C)C)=O)C(C)(C)C | 3 | 3 | [0.14912627 0.66523442 0.27698822 0.75117192] | [0.1488501 0.77500006 0.32476386 0.78750001] | 13C NMR | 100 MHz | CDCl3 | 167.9, 152.0, 151.0, 144.8, 133.4, 125.0, 81.8, 53.1, 45.7, 31.2, 27.9 | null | [(167.9, None, None), (152.0, None, None), (151.0, None, None), (144.8, None, None), (133.4, None, None), (125.0, None, None), (81.8, None, None), (53.1, None, None), (45.7, None, None), (31.2, None, None), (27.9, None, None)] | 20 | 13 | 11 |
10.1039_c4cc09844g | O(CC(F)(F)C(F)(F)F)C(C(C(=O)OCC(F)(F)F)C/C=C/CN1C2C(=C(N=CN=2)Cl)N=C1)=O | 4 | 4 | [0.14940243 0.10527344 0.29411015 0.19277345] | [0.14940243 0.21894532 0.32365924 0.23105469] | 1H NMR | 400 MHz | CDCl3 | 8.75 (s, 1H), 8.09 (s, 1H), 5.88-5.72 (m, 2H), 4.85 (d, J = 5.6 Hz, 2H), 4.53 (q, J = 8.0 Hz, 4H), 3.67 (t, J = 7.2 Hz, 1H), 2.76 (t, J = 6.8 Hz, 2H) | null | [('s', [], '1H', 8.75, 8.75), ('s', [], '1H', 8.09, 8.09), ('m', [], '2H', 5.88, 5.72), ('d', ['5.6Hz'], '2H', 4.85, 4.85), ('q', ['8.0Hz'], '4H', 4.53, 4.53), ('t', ['7.2Hz'], '1H', 3.67, 3.67), ('t', ['6.8Hz'], '2H', 2.76, 2.76)] | 13 | 9 | 13 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(I)ncnc12)C(OC)=O)C | 4 | 4 | [0.14967859 0.36914066 0.273122 0.45742189] | [0.14802163 0.47890626 0.32448772 0.49140629] | 1H NMR | 400 MHz | CDCl3 | 8.63 (s, 1H), 8.12 (s, 1H), 5.80 (q, J = 5.3 Hz, 2H), 4.81 (d, J = 4.6 Hz, 2H), 3.72 (s, 6H), 3.46 (t, J = 7.2 Hz, 1H), 2.68 (t, J = 6.2 Hz, 2H) | null | [('s', [], '1H', 8.63, 8.63), ('s', [], '1H', 8.12, 8.12), ('q', ['5.3Hz'], '2H', 5.8, 5.8), ('d', ['4.6Hz'], '2H', 4.81, 4.81), ('s', [], '6H', 3.72, 3.72), ('t', ['7.2Hz'], '1H', 3.46, 3.46), ('t', ['6.2Hz'], '2H', 2.68, 2.68)] | 15 | 8 | 15 |
10.1039_c4cc09844g | O(C(=O)C(C/C=C/Cn1cnc2c(I)ncnc12)C(OC)=O)C | 4 | 4 | [0.14967859 0.36914066 0.273122 0.45742189] | [0.14802163 0.47890626 0.32448772 0.49140629] | 13C NMR | 100 MHz | CDCl3 | 168.9, 152.0, 147.8, 144.1, 138.6, 132.6, 125.8, 122.1, 52.7, 50.9, 45.6, 31.2 | null | [(168.9, None, None), (152.0, None, None), (147.8, None, None), (144.1, None, None), (138.6, None, None), (132.6, None, None), (125.8, None, None), (122.1, None, None), (52.7, None, None), (50.9, None, None), (45.6, None, None), (31.2, None, None)] | 14 | 12 | 12 |
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