Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d1qo01832a | COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 | 12 | 12 | [0.15133554 0.81093751 0.36729248 0.87968753] | [0.38330975 0.81562504 0.85057205 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 8.20-8.16 (m, 2H), 7.99-7.95 (m, 2H), 7.84-7.79 (m, 2H), 7.61-7.58 (m, 2H), 3.95 (s, 3H) | null | [('m', [], '2H', 8.2, 8.16), ('m', [], '2H', 7.99, 7.95), ('m', [], '2H', 7.84, 7.79), ('m', [], '2H', 7.61, 7.58), ('s', [], '3H', 3.95, 3.95)] | 11 | 5 | 11 |
10.1039_d1qo01832a | COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 | 12 | 12 | [0.15133554 0.81093751 0.36729248 0.87968753] | [0.38330975 0.81562504 0.85057205 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 166.8, 166.3, 135.9, 134.7, 131.6, 130.4, 129.3, 125.9, 123.9, 52.3 | null | [(166.8, None, None), (166.3, None, None), (135.9, None, None), (134.7, None, None), (131.6, None, None), (130.4, None, None), (129.3, None, None), (125.9, None, None), (123.9, None, None), (52.3, None, None)] | 16 | 10 | 10 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccc(C#N)cc1 | 13 | 13 | [0.15078323 0.1723633 0.34630433 0.27070313] | [0.36563551 0.17695313 0.84836274 0.27460938] | 1H NMR | 400 MHz | DMSO-d6 | 8.81 (d, J = 9.6 Hz, 1H), 7.94-7.90 (m, 4H), 7.88-7.84 (m, 1H), 7.80-7.75 (m, 1H), 7.68-7.59 (m, 2H), 7.23 (d, J = 9.5 Hz, 1H), 1.84 (s, 3H) | null | [('d', ['9.6Hz'], '1H', 8.81, 8.81), ('m', [], '4H', 7.94, 7.9), ('m', [], '1H', 7.88, 7.84), ('m', [], '1H', 7.8, 7.75), ('m', [], '2H', 7.68, 7.59), ('d', ['9.5Hz'], '1H', 7.23, 7.23), ('s', [], '3H', 1.84, 1.84)] | 13 | 9 | 13 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccc(C#N)cc1 | 13 | 13 | [0.15078323 0.1723633 0.34630433 0.27070313] | [0.36563551 0.17695313 0.84836274 0.27460938] | 13C NMR | 101 MHz | DMSO-d6 | 170.7, 166.8, 143.6, 141.3, 134.1, 133.4, 131.2, 130.2, 123.8, 123.7, 121.9, 119.3, 106.9, 64.2, 23.0 | null | [(170.7, None, None), (166.8, None, None), (143.6, None, None), (141.3, None, None), (134.1, None, None), (133.4, None, None), (131.2, None, None), (130.2, None, None), (123.8, None, None), (123.7, None, None), (121.9, None, None), (119.3, None, None), (106.9, None, None), (64.2, None, None), (23.0, None, None)] | 17 | 15 | 15 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccc(F)cc1 | 13 | 13 | [0.1516117 0.56171879 0.33442946 0.66015625] | [0.35155138 0.56562504 0.84836274 0.6640625 ] | 1H NMR | 400 MHz | DMSO-d6 | 8.74 (d, J = 9.5 Hz, 1H), 7.82 (d, J = 7.5 Hz, 1H), 7.76-7.70 (m, 1H), 7.68-7.62 (m, 3H), 7.62-7.57 (m, 1H), 7.32-7.25 (m, 2H), 7.10 (d, J = 9.5 Hz, 1H), 1.80 (s, 3H) | null | [('d', ['9.5Hz'], '1H', 8.74, 8.74), ('d', ['7.5Hz'], '1H', 7.82, 7.82), ('m', [], '1H', 7.76, 7.7), ('m', [], '3H', 7.68, 7.62), ('m', [], '1H', 7.62, 7.57), ('m', [], '2H', 7.32, 7.25), ('d', ['9.5Hz'], '1H', 7.1, 7.1), ('s', [], '3H', 1.8, 1.8)] | 13 | 9 | 13 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccc(F)cc1 | 13 | 13 | [0.1516117 0.56171879 0.33442946 0.66015625] | [0.35155138 0.56562504 0.84836274 0.6640625 ] | 13C NMR | 101 MHz | DMSO-d6 | 170.5, 166.3, 159.9 (d, JC-F = 243.21 Hz), 143.7, 133.4, 133.3 (d, JC-F = 3.03 Hz), 131.9, 130.0, 125.6 (d, JC-F = 8.08 Hz), 123.7, 123.5, 116.0, 115.8, 64.8, 23.0 | null | [(170.5, None, None), (166.3, None, None), (159.9, 'd', 243.21), (143.7, None, None), (133.4, None, None), (133.3, 'd', 3.03), (131.9, None, None), (130.0, None, None), (125.6, 'd', 8.08), (123.7, None, None), (123.5, None, None), (116.0, None, None), (115.8, None, None), (64.8, None, None), (23.0, None, None)] | 16 | 14 | 15 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccc(F)cc1 | 13 | 13 | [0.1516117 0.56171879 0.33442946 0.66015625] | [0.35155138 0.56562504 0.84836274 0.6640625 ] | 19F NMR | 376 MHz | CDCl3 | -117.05--117.12 (m) | null | [([-117.05, -117.12], 'm', None)] | 1 | 1 | 1 |
10.1039_d1qo01832a | O=C1c2ccccc2C(=O)N1c1ccc(F)cc1 | 13 | 13 | [0.15133554 0.81093751 0.33470563 0.87968753] | [0.35237984 0.81562504 0.84836274 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.94 (m, 2H), 7.83-7.78 (m, 2H), 7.51-7.39 (m, 2H), 7.23-7.17 (m, 2H) | null | [('m', [], '2H', 7.99, 7.94), ('m', [], '2H', 7.83, 7.78), ('m', [], '2H', 7.51, 7.39), ('m', [], '2H', 7.23, 7.17)] | 8 | 4 | 8 |
10.1039_d1qo01832a | O=C1c2ccccc2C(=O)N1c1ccc(F)cc1 | 13 | 13 | [0.15133554 0.81093751 0.33470563 0.87968753] | [0.35237984 0.81562504 0.84836274 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 167.2, 161.9 (d, JC-F = 249.07 Hz), 134.5, 131.6, 128.4, 127.6 (d, JC-F = 3.13 Hz), 123.8, 116.1 (d, JC-F = 22.93 Hz) | null | [(167.2, None, None), (161.9, 'd', 249.07), (134.5, None, None), (131.6, None, None), (128.4, None, None), (127.6, 'd', 3.13), (123.8, None, None), (116.1, 'd', 22.93)] | 14 | 8 | 8 |
10.1039_d1qo01832a | O=C1c2ccccc2C(=O)N1c1ccc(F)cc1 | 13 | 13 | [0.15133554 0.81093751 0.33470563 0.87968753] | [0.35237984 0.81562504 0.84836274 0.88750003] | 19F NMR | 376 MHz | CDCl3 | -112.88--112.99 (m) | null | [([-112.88, -112.99], 'm', None)] | 1 | 1 | 1 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccc(Br)cc1 | 14 | 14 | [0.15188787 0.20078125 0.34133345 0.29921876] | [0.3581792 0.2046875 0.84836274 0.30273439] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.81 (m, 1H), 7.70-7.65 (m, 1H), 7.62-7.56 (m, 4H), 7.55-7.50 (m, 2H), 7.23 (d, J = 10.1 Hz, 1H), 6.02 (d, J = 10.1 Hz, 1H), 2.04 (s, 3H) | null | [('m', [], '1H', 7.84, 7.81), ('m', [], '1H', 7.7, 7.65), ('m', [], '4H', 7.62, 7.56), ('m', [], '2H', 7.55, 7.5), ('d', ['10.1Hz'], '1H', 7.23, 7.23), ('d', ['10.1Hz'], '1H', 6.02, 6.02), ('s', [], '3H', 2.04, 2.04)] | 13 | 9 | 13 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccc(Br)cc1 | 14 | 14 | [0.15188787 0.20078125 0.34133345 0.29921876] | [0.3581792 0.2046875 0.84836274 0.30273439] | 13C NMR | 101 MHz | CDCl3 | 170.6, 166.5, 142.0, 135.2, 133.2, 132.0, 131.3, 130.0, 123.7, 123.2, 123.1, 118.4, 63.8, 23.2 | null | [(170.6, None, None), (166.5, None, None), (142.0, None, None), (135.2, None, None), (133.2, None, None), (132.0, None, None), (131.3, None, None), (130.0, None, None), (123.7, None, None), (123.2, None, None), (123.1, None, None), (118.4, None, None), (63.8, None, None), (23.2, None, None)] | 16 | 14 | 14 |
10.1039_d1qo01832a | O=C1c2ccccc2C(=O)N1c1ccc(Br)cc1 | 14 | 14 | [0.1516117 0.40156251 0.34133345 0.47031252] | [0.35873152 0.39882814 0.84725811 0.49648439] | 1H NMR | 400 MHz | CDCl3 | 7.97-7.93 (m, 2H), 7.82-7.77 (m, 2H), 7.64-7.61 (m, 2H), 7.37-7.32 (m, 2H) | null | [('m', [], '2H', 7.97, 7.93), ('m', [], '2H', 7.82, 7.77), ('m', [], '2H', 7.64, 7.61), ('m', [], '2H', 7.37, 7.32)] | 8 | 4 | 8 |
10.1039_d1qo01832a | O=C1c2ccccc2C(=O)N1c1ccc(Br)cc1 | 14 | 14 | [0.1516117 0.40156251 0.34133345 0.47031252] | [0.35873152 0.39882814 0.84725811 0.49648439] | 13C NMR | 101 MHz | CDCl3 | 166.9, 134.6, 132.3, 131.6, 130.8, 128.0, 123.9, 121.8 | null | [(166.9, None, None), (134.6, None, None), (132.3, None, None), (131.6, None, None), (130.8, None, None), (128.0, None, None), (123.9, None, None), (121.8, None, None)] | 14 | 8 | 8 |
10.1039_d1qo01832a | CCC(C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 | 14 | 14 | [0.15188787 0.81093751 0.38330975 0.87968753] | [0.40208859 0.81562504 0.84836274 0.88593754] | 1H NMR | 400 MHz | DMSO-d6 | 12.43 (s, 1H), 7.95-7.91 (m, 2H), 7.89-7.85 (m, 2H), 7.43-7.34 (m, 4H), 3.47 (t, J = 7.6 Hz, 1H), 2.02-1.91 (m, 1H), 1.73-1.62 (m, 1H), 0.83 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 12.43, 12.43), ('m', [], '2H', 7.95, 7.91), ('m', [], '2H', 7.89, 7.85), ('m', [], '4H', 7.43, 7.34), ('t', ['7.6Hz'], '1H', 3.47, 3.47), ('m', [], '1H', 2.02, 1.91), ('m', [], '1H', 1.73, 1.62), ('t', ['7.3Hz'], '3H', 0.83, 0.83)] | 15 | 8 | 15 |
10.1039_d1qo01832a | CCC(C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 | 14 | 14 | [0.15188787 0.81093751 0.38330975 0.87968753] | [0.40208859 0.81562504 0.84836274 0.88593754] | 13C NMR | 101 MHz | DMSO-d6 | 175.1, 167.5, 140.0, 135.2, 132.0, 131.0, 128.7, 127.8, 123.9, 52.7, 26.6, 12.6 | null | [(175.1, None, None), (167.5, None, None), (140.0, None, None), (135.2, None, None), (132.0, None, None), (131.0, None, None), (128.7, None, None), (127.8, None, None), (123.9, None, None), (52.7, None, None), (26.6, None, None), (12.6, None, None)] | 18 | 12 | 12 |
10.1039_d1qo01832a | CC(=O)NC(C(C)=O)(c1ccccc1)c1ccccc1 | 15 | 15 | [0.15133554 0.19941407 0.26400872 0.28496095] | [0.28085448 0.20410158 0.85057205 0.30253907] | 1H NMR | 400 MHz | CD3OD | 7.39-7.34 (m, 4H), 7.34-7.24 (m, 6H), 2.04 (s, 3H), 1.99 (s, 3H) | null | [('m', [], '4H', 7.39, 7.34), ('m', [], '6H', 7.34, 7.24), ('s', [], '3H', 2.04, 2.04), ('s', [], '3H', 1.99, 1.99)] | 17 | 6 | 16 |
10.1039_d1qo01832a | CC(=O)NC(C(C)=O)(c1ccccc1)c1ccccc1 | 15 | 15 | [0.15133554 0.19941407 0.26400872 0.28496095] | [0.28085448 0.20410158 0.85057205 0.30253907] | 13C NMR | 101 MHz | DMSO-d6 | 202.3, 170.7, 141.0, 128.6, 128.3, 127.7, 72.8, 25.8, 23.0 | null | [(202.3, None, None), (170.7, None, None), (141.0, None, None), (128.6, None, None), (128.3, None, None), (127.7, None, None), (72.8, None, None), (25.8, None, None), (23.0, None, None)] | 17 | 9 | 9 |
10.1039_d1qo01832a | CC(=O)NC1CCc2ccccc21 | 15 | 15 | [0.15147363 0.72968754 0.24398714 0.81250007] | [0.14857395 0.73203131 0.84836274 0.88593754] | 1H NMR | 400 MHz | DMSO-d6 | 8.23 (d, J = 8.3 Hz, 1H), 7.31-7.08 (m, 4H), 5.26 (dd, J = 8.0, 16.0 Hz, 1H), 2.96-2.88 (m, 1H), 2.83-2.74 (m, 1H), 2.41-2.32 (m, 1H), 1.87 (s, 3H), 1.74-1.69 (m, 1H) | null | [('d', ['8.3Hz'], '1H', 8.23, 8.23), ('m', [], '4H', 7.31, 7.08), ('dd', ['8.0Hz', '16.0Hz'], '1H', 5.26, 5.26), ('m', [], '1H', 2.96, 2.88), ('m', [], '1H', 2.83, 2.74), ('m', [], '1H', 2.41, 2.32), ('s', [], '3H', 1.87, 1.87), ('m', [], '1H', 1.74, 1.69)] | 13 | 9 | 13 |
10.1039_d1qo01832a | CC(=O)NC1CCc2ccccc21 | 15 | 15 | [0.15147363 0.72968754 0.24398714 0.81250007] | [0.14857395 0.73203131 0.84836274 0.88593754] | 13C NMR | 101 MHz | DMSO-d6 | 169.4, 144.6, 143.3, 127.8, 126.8, 124.9, 124.4, 54.0, 33.5, 30.2, 23.1 | null | [(169.4, None, None), (144.6, None, None), (143.3, None, None), (127.8, None, None), (126.8, None, None), (124.9, None, None), (124.4, None, None), (54.0, None, None), (33.5, None, None), (30.2, None, None), (23.1, None, None)] | 11 | 11 | 11 |
10.1039_d1qo01832a | CC(=O)NC12CC3CC(CC(C3)C1)C2 | 16 | 16 | [0.15382098 0.08671875 0.266218 0.1357422 ] | [0.1215103 0.09272462 0.84725811 0.19238283] | 1H NMR | 400 MHz | DMSO-d6 | 7.29 (s, 1H), 2.02-1.96 (m, 3H), 1.92-1.88 (m, 6H), 1.73 (s, 3H), 1.63-1.58 (m, 6H) | null | [('s', [], '1H', 7.29, 7.29), ('m', [], '3H', 2.02, 1.96), ('m', [], '6H', 1.92, 1.88), ('s', [], '3H', 1.73, 1.73), ('m', [], '6H', 1.63, 1.58)] | 19 | 5 | 19 |
10.1039_d1qo01832a | CC(=O)NC12CC3CC(CC(C3)C1)C2 | 16 | 16 | [0.15382098 0.08671875 0.266218 0.1357422 ] | [0.1215103 0.09272462 0.84725811 0.19238283] | 13C NMR | 101 MHz | CDCl3 | 169.3, 51.9, 41.6, 36.4, 29.4, 24.7 | null | [(169.3, None, None), (51.9, None, None), (41.6, None, None), (36.4, None, None), (29.4, None, None), (24.7, None, None)] | 12 | 6 | 6 |
10.1039_d1qo01832a | CC(=O)NC(=O)c1ccccn1 | 16 | 16 | [0.15188787 0.62265631 0.28002599 0.67734381] | [0.13697524 0.62031254 0.84836274 0.74765631] | 1H NMR | 400 MHz | DMSO-d6 | 10.61 (s, 1H), 8.70-8.68 (m, 1H), 8.14-8.10 (m, 1H), 8.08-8.03 (m, 1H), 7.72-7.67 (m, 1H), 2.38 (s, 3H) | null | [('s', [], '1H', 10.61, 10.61), ('m', [], '1H', 8.7, 8.68), ('m', [], '1H', 8.14, 8.1), ('m', [], '1H', 8.08, 8.03), ('m', [], '1H', 7.72, 7.67), ('s', [], '3H', 2.38, 2.38)] | 8 | 6 | 8 |
10.1039_d1qo01832a | CC(=O)NC(=O)c1ccccn1 | 16 | 16 | [0.15188787 0.62265631 0.28002599 0.67734381] | [0.13697524 0.62031254 0.84836274 0.74765631] | 13C NMR | 101 MHz | CDCl3 | 172.0, 162.9, 148.4, 148.1, 137.8, 127.6, 123.2, 25.4 | null | [(172.0, None, None), (162.9, None, None), (148.4, None, None), (148.1, None, None), (137.8, None, None), (127.6, None, None), (123.2, None, None), (25.4, None, None)] | 8 | 8 | 8 |
10.1039_d1qo01832a | CC(=O)NC(=O)c1nc2ccccc2s1 | 16 | 16 | [0.1516117 0.79062506 0.31206053 0.83906254] | [0.13807988 0.78789065 0.84891508 0.88750003] | 1H NMR | 400 MHz | DMSO-d6 | 11.18 (s, 1H), 8.29-8.24 (m, 1H), 8.23-8.16 (m, 1H), 7.69-7.58 (m, 2H), 2.34 (s, 3H) | null | [('s', [], '1H', 11.18, 11.18), ('m', [], '1H', 8.29, 8.24), ('m', [], '1H', 8.23, 8.16), ('m', [], '2H', 7.69, 7.58), ('s', [], '3H', 2.34, 2.34)] | 8 | 6 | 8 |
10.1039_d1qo01832a | CC(=O)NC(=O)c1nc2ccccc2s1 | 16 | 16 | [0.1516117 0.79062506 0.31206053 0.83906254] | [0.13807988 0.78789065 0.84891508 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 171.2, 161.4, 158.4, 152.4, 137.8, 127.8, 127.4, 125.1, 122.5, 25.5 | null | [(171.2, None, None), (161.4, None, None), (158.4, None, None), (152.4, None, None), (137.8, None, None), (127.8, None, None), (127.4, None, None), (125.1, None, None), (122.5, None, None), (25.5, None, None)] | 10 | 10 | 10 |
10.1039_d1qo01832a | CC(=O)NC(C)(C)COC(=O)c1ccccc1 | 17 | 17 | [0.15133554 0.14941407 0.33857185 0.20566407] | [0.14912627 0.09365235 0.59319115 0.10830079] | 1H NMR | 400 MHz | DMSO-d6 | 8.01-7.99 (m, 1H), 7.99-7.97 (m, 1H), 7.70-7.64 (m, 2H), 7.57-7.52 (m, 2H), 4.36 (s, 2H), 1.78 (s, 3H), 1.31 (s, 6H) | null | [('m', [], '1H', 8.01, 7.99), ('m', [], '1H', 7.99, 7.97), ('m', [], '2H', 7.7, 7.64), ('m', [], '2H', 7.57, 7.52), ('s', [], '2H', 4.36, 4.36), ('s', [], '3H', 1.78, 1.78), ('s', [], '6H', 1.31, 1.31)] | 17 | 7 | 17 |
10.1039_d1qo01832a | CC(=O)NC(C)(C)COC(=O)c1ccccc1 | 17 | 17 | [0.15133554 0.14941407 0.33857185 0.20566407] | [0.14912627 0.09365235 0.59319115 0.10830079] | 13C NMR | 101 MHz | CDCl3 | 169.9, 166.5, 133.17, 130.0, 129.6, 128.5, 69.6, 53.7, 24.4, 24.1 | null | [(169.9, None, None), (166.5, None, None), (133.17, None, None), (130.0, None, None), (129.6, None, None), (128.5, None, None), (69.6, None, None), (53.7, None, None), (24.4, None, None), (24.1, None, None)] | 13 | 10 | 10 |
10.1039_d1qo01832a | CC(=O)NC12CC3CC(C1)CC(NC(C)=O)(C3)C2 | 17 | 17 | [0.15105939 0.31796877 0.28361607 0.40351563] | [0.30101414 0.3152344 0.84891508 0.4136719 ] | 1H NMR | 400 MHz | DMSO-d6 | 7.35 (s, 2H), 2.11-2.08 (m, 2H), 2.07-2.02 (m, 2H), 1.85-1.72 (m, 8H), 1.70 (s, 6H), 1.48-1.44 (m, 2H) | null | [('s', [], '2H', 7.35, 7.35), ('m', [], '2H', 2.11, 2.08), ('m', [], '2H', 2.07, 2.02), ('m', [], '8H', 1.85, 1.72), ('s', [], '6H', 1.7, 1.7), ('m', [], '2H', 1.48, 1.44)] | 22 | 6 | 22 |
10.1039_d1qo01832a | CC(=O)NC12CC3CC(C1)CC(NC(C)=O)(C3)C2 | 17 | 17 | [0.15105939 0.31796877 0.28361607 0.40351563] | [0.30101414 0.3152344 0.84891508 0.4136719 ] | 13C NMR | 101 MHz | CDCl3 | 169.5, 53.0, 44.8, 40.4, 35.2, 29.8, 24.5 | null | [(169.5, None, None), (53.0, None, None), (44.8, None, None), (40.4, None, None), (35.2, None, None), (29.8, None, None), (24.5, None, None)] | 14 | 7 | 7 |
10.1039_d1qo01832a | O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1 | 18 | 18 | [0.1516117 0.20390626 0.28030216 0.31640625] | [0.29825254 0.2046875 0.84836274 0.35781251] | 1H NMR | 400 MHz | DMSO-d6 | 9.28 (d, J = 8.8 Hz, 1H), 7.95-7.90 (m, 2H), 7.56-7.50 (m, 1H), 7.49-7.43 (m, 2H), 7.40-7.31 (m, 8H), 7.29-7.33 (m, 2H), 6.40 (d, J = 8.8 Hz, 1H) | null | [('d', ['8.8Hz'], '1H', 9.28, 9.28), ('m', [], '2H', 7.95, 7.9), ('m', [], '1H', 7.56, 7.5), ('m', [], '2H', 7.49, 7.43), ('m', [], '8H', 7.4, 7.31), ('m', [], '2H', 7.33, 7.29), ('d', ['8.8Hz'], '1H', 6.4, 6.4)] | 17 | 8 | 17 |
10.1039_d1qo01832a | O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1 | 18 | 18 | [0.1516117 0.20390626 0.28030216 0.31640625] | [0.29825254 0.2046875 0.84836274 0.35781251] | 13C NMR | 101 MHz | DMSO-d6 | 166.4, 142.8, 134.8, 131.8, 128.8, 128.7, 128.1, 128.0, 127.5, 56.8 | null | [(166.4, None, None), (142.8, None, None), (134.8, None, None), (131.8, None, None), (128.8, None, None), (128.7, None, None), (128.1, None, None), (128.0, None, None), (127.5, None, None), (56.8, None, None)] | 20 | 10 | 10 |
10.1039_d1qo01832a | O=C(c1ccccc1)c1ccccc1 | 18 | 18 | [0.15133554 0.39687501 0.28057831 0.45546876] | [0.2977002 0.39785158 0.84781045 0.49921879] | 1H NMR | 600 MHz | CDCl3 | 7.82-7.80 (m, 2H), 7.80-7.78 (m, 2H), 7.60-7.56 (m, 2H), 7.50-7.46 (m, 4H) | null | [('m', [], '2H', 7.82, 7.8), ('m', [], '2H', 7.8, 7.78), ('m', [], '2H', 7.6, 7.56), ('m', [], '4H', 7.5, 7.46)] | 10 | 3 | 10 |
10.1039_d1qo01832a | O=C(c1ccccc1)c1ccccc1 | 18 | 18 | [0.15133554 0.39687501 0.28057831 0.45546876] | [0.2977002 0.39785158 0.84781045 0.49921879] | 13C NMR | 151 MHz | CDCl3 | 196.8, 137.7, 132.5, 130.2, 128.3 | null | [(196.8, None, None), (137.7, None, None), (132.5, None, None), (130.2, None, None), (128.3, None, None)] | 13 | 5 | 5 |
10.1039_d1qo01832a | O=C(NC1CCCc2ccccc21)c1ccccc1 | 18 | 18 | [0.15133554 0.56328128 0.30129029 0.6484375 ] | [0.31813604 0.56562504 0.84836274 0.6640625 ] | 1H NMR | 400 MHz | DMSO-d6 | 8.77 (d, J = 6.4 Hz, 1H), 7.93-7.88 (m, 2H), 7.54-7.48 (m, 1H), 7.47-7.41 (m, 2H), 7.20-7.08 (m, 4H), 5.29-5.20 (m, 1H), 2.84-2.69 (m, 2H), 2.03-1.90 (m, 2H), 1.87-1.69 (m, 2H) | null | [('d', ['6.4Hz'], '1H', 8.77, 8.77), ('m', [], '2H', 7.93, 7.88), ('m', [], '1H', 7.54, 7.48), ('m', [], '2H', 7.47, 7.41), ('m', [], '4H', 7.2, 7.08), ('m', [], '1H', 5.29, 5.2), ('m', [], '2H', 2.84, 2.69), ('m', [], '2H', 2.03, 1.9), ('m', [], '2H', 1.87, 1.69)] | 17 | 12 | 17 |
10.1039_d1qo01832a | O=C(NC1CCCc2ccccc21)c1ccccc1 | 18 | 18 | [0.15133554 0.56328128 0.30129029 0.6484375 ] | [0.31813604 0.56562504 0.84836274 0.6640625 ] | 13C NMR | 101 MHz | DMSO-d6 | 166.4, 138.2, 137.7, 135.0, 131.6, 129.2, 128.7, 128.2, 127.9, 127.1, 126.3, 47.7, 30.4, 29.4, 21.0 | null | [(166.4, None, None), (138.2, None, None), (137.7, None, None), (135.0, None, None), (131.6, None, None), (129.2, None, None), (128.7, None, None), (128.2, None, None), (127.9, None, None), (127.1, None, None), (126.3, None, None), (47.7, None, None), (30.4, None, None), (29.4, None, None), (21.0, None, None)] | 17 | 15 | 15 |
10.1039_d1qo01832a | O=C1CCCc2ccccc21 | 18 | 18 | [0.15133554 0.78515632 0.23915434 0.84453128] | [0.25268619 0.78750001 0.84946742 0.88593754] | 1H NMR | 600 MHz | CDCl3 | 8.06-7.98 (m, 1H), 7.47-7.44 (m, 1H), 7.31-7.27 (m, 1H), 7.25-7.22 (m, 1H), 2.98-2.94(m, 2H), 2.67-2.63 (m, 2H), 2.16-2.10 (m, 2H) | null | [('m', [], '1H', 8.06, 7.98), ('m', [], '1H', 7.47, 7.44), ('m', [], '1H', 7.31, 7.27), ('m', [], '1H', 7.25, 7.22), ('m', [], '2H', 2.98, 2.94), ('m', [], '2H', 2.67, 2.63), ('m', [], '2H', 2.16, 2.1)] | 10 | 7 | 10 |
10.1039_d1qo01832a | O=C1CCCc2ccccc21 | 18 | 18 | [0.15133554 0.78515632 0.23915434 0.84453128] | [0.25268619 0.78750001 0.84946742 0.88593754] | 13C NMR | 151 MHz | CDCl3 | 198.4, 144.6, 133.5, 132.7, 128.9, 127.2, 126.7, 39.2, 29.8 | null | [(198.4, None, None), (144.6, None, None), (133.5, None, None), (132.7, None, None), (128.9, None, None), (127.2, None, None), (126.7, None, None), (39.2, None, None), (29.8, None, None)] | 10 | 10 | 9 |
10.1002_ejoc.201800248 | Brc1ccc(/N=N/c2ccc3nc(-c4ccccc4)c(I)c(-c4ccccc4)c3c2)cc1 | 2 | 2 | [0.13614676 0.23476564 0.32476386 0.30820315] | [0.35210369 0.23164063 0.87818797 0.32460939] | 1H NMR | 400 MHz | CDCl3 | 8.31-8.23 (m, 2H), 8.08 (s, 1H), 7.81-7.79 (m, 2H), 7.73-7.53 (m, 10 H), 7.40 (d, J = 6.4 Hz, 2H) | null | [('m', [], '2H', 8.31, 8.23), ('s', [], '1H', 8.08, 8.08), ('m', [], '2H', 7.81, 7.79), ('m', [], '10H', 7.73, 7.53), ('d', ['6.4Hz'], '2H', 7.4, 7.4)] | 17 | 11 | 17 |
10.1002_ejoc.201800248 | Brc1ccc(/N=N/c2ccc3nc(-c4ccccc4)c(I)c(-c4ccccc4)c3c2)cc1 | 2 | 2 | [0.13614676 0.23476564 0.32476386 0.30820315] | [0.35210369 0.23164063 0.87818797 0.32460939] | 13C NMR | 100 MHz | CDCl3 | 163.2, 155.9, 151.2, 150.4, 148.4, 143.4, 141.7, 132.4, 130.8, 130.1, 129.3, 129.2, 128.9, 128.7, 128.2, 128.1, 128, 127.6, 127.3, 125.9, 124.5, 120.3, 99.6 | null | [(163.2, None, None), (155.9, None, None), (151.2, None, None), (150.4, None, None), (148.4, None, None), (143.4, None, None), (141.7, None, None), (132.4, None, None), (130.8, None, None), (130.1, None, None), (129.3, None, None), (129.2, None, None), (128.9, None, None), (128.7, None, None), (128.2, None, None), (128... | 27 | 21 | 23 |
10.1002_ejoc.201800248 | Ic1ccccc1/N=N/c1ccc2nc(-c3ccccc3)c(I)c(-c3ccccc3)c2c1 | 2 | 2 | [0.13255669 0.44218753 0.33028706 0.52968751] | [0.35873152 0.43203126 0.87818797 0.54609379] | 1H NMR | 400 MHz | CDCl3 | 8.37 (d, J = 4 Hz, 1H), 8.24 (d, J = 8.8 Hz, 1H), 8.01 (s, 1H), 7.69 (d, J = 6.8 Hz, 2H), 7.61-7.50 (m, 7H), 7.40-7.29 (m, 4H), 7.17-7.14 (m, 1H) | null | [('d', ['4Hz'], '1H', 8.37, 8.37), ('d', ['8.8Hz'], '1H', 8.24, 8.24), ('s', [], '1H', 8.01, 8.01), ('d', ['6.8Hz'], '2H', 7.69, 7.69), ('m', [], '7H', 7.61, 7.5), ('m', [], '4H', 7.4, 7.29), ('m', [], '1H', 7.17, 7.14)] | 17 | 13 | 17 |
10.1002_ejoc.201800248 | Ic1ccccc1/N=N/c1ccc2nc(-c3ccccc3)c(I)c(-c3ccccc3)c2c1 | 2 | 2 | [0.13255669 0.44218753 0.33028706 0.52968751] | [0.35873152 0.43203126 0.87818797 0.54609379] | 13C NMR | 125 MHz | CDCl3 | 163.2, 155.7, 148.4, 141.7, 140.6, 138.8, 137.3, 130.8, 130, 129.4, 129.2, 129.1, 129.1, 128.8, 128.7, 128.6, 128, 127.1, 126.8, 124.2, 120.2, 99.7, 98.7 | null | [(163.2, None, None), (155.7, None, None), (148.4, None, None), (141.7, None, None), (140.6, None, None), (138.8, None, None), (137.3, None, None), (130.8, None, None), (130.0, None, None), (129.4, None, None), (129.2, None, None), (129.1, None, None), (129.1, None, None), (128.8, None, None), (128.7, None, None), (128... | 27 | 23 | 23 |
10.1002_ejoc.201800248 | [N+](c1ccc(/N=N/c2ccc3nc(-c4ccc(C)cc4)c(I)c(-c4ccccc4)c3c2)cc1)(=O)[O-] | 3 | 3 | [0.12634309 0.68789064 0.3794435 0.77695318] | [0.39877468 0.68515631 0.87818797 0.77578126] | 1H NMR | 500 MHz | CDCl3 | 8.39-8.38 (m, 2H), 8.32-8.29 (m, 1H), 8.25 (d, J = 9 Hz, 1H), 8.15 (d, J = 2 Hz, 1H), 8.04 (d, J = 9 Hz, 2H), 7.65-7.62 (m, 5H), 7.41-7.35 (m, 4H), 2.48 (s, 3H) | null | [('m', [], '2H', 8.39, 8.38), ('m', [], '1H', 8.32, 8.29), ('d', ['9Hz'], '1H', 8.25, 8.25), ('d', ['2Hz'], '1H', 8.15, 8.15), ('d', ['9Hz'], '2H', 8.04, 8.04), ('m', [], '5H', 7.65, 7.62), ('m', [], '4H', 7.41, 7.35), ('s', [], '3H', 2.48, 2.48)] | 19 | 11 | 19 |
10.1002_ejoc.201800248 | [N+](c1ccc(/N=N/c2ccc3nc(-c4ccc(C)cc4)c(I)c(-c4ccccc4)c3c2)cc1)(=O)[O-] | 3 | 3 | [0.12634309 0.68789064 0.3794435 0.77695318] | [0.39877468 0.68515631 0.87818797 0.77578126] | 13C NMR | 100 MHz | CDCl3 | 163.9, 156.1, 155.5, 150.3, 148.9, 141.6, 140.5, 139, 131.1, 129.7, 129.7, 129.6, 129.2, 129.1, 128.9, 128.8, 128.7, 124.7, 123.6, 119.8, 100, 21.5 | null | [(163.9, None, None), (156.1, None, None), (155.5, None, None), (150.3, None, None), (148.9, None, None), (141.6, None, None), (140.5, None, None), (139.0, None, None), (131.1, None, None), (129.7, None, None), (129.7, None, None), (129.6, None, None), (129.2, None, None), (129.1, None, None), (128.9, None, None), (128... | 28 | 22 | 22 |
10.1002_ejoc.201800248 | c1ccc(-c2cc(-c3ccccc3)c3cc(/N=N/c4ccccc4I)ccc3n2)cc1 | 6 | 6 | [0.14277459 0.40156251 0.37419647 0.46953128] | [0.40208859 0.39101564 0.87818797 0.47382817] | 1H NMR | 400 MHz | CDCl3 | 8.40 (d, J = 2 Hz, 1H), 8.35 (s, 1H), 8.32-7.94 (m, 1H), 7.69-7.63 (m, 2H), 7.61-7.59 (m, 1H), 7.58-7.52 (m, 1H), 7.45-7.41(m, 9H), 7.28 (s, 1H), 7.20-7.16 (m, 1H) | null | [('d', ['2Hz'], '1H', 8.4, 8.4), ('s', [], '1H', 8.35, 8.35), ('m', [], '1H', 8.32, 7.94), ('m', [], '2H', 7.69, 7.63), ('m', [], '1H', 7.61, 7.59), ('m', [], '1H', 7.58, 7.52), ('m', [], '9H', 7.45, 7.41), ('s', [], '1H', 7.28, 7.28), ('m', [], '1H', 7.2, 7.16)] | 18 | 14 | 18 |
10.1002_ejoc.201800248 | c1ccc(-c2cc(-c3ccccc3)c3cc(/N=N/c4ccccc4I)ccc3n2)cc1 | 6 | 6 | [0.14277459 0.40156251 0.37419647 0.46953128] | [0.40208859 0.39101564 0.87818797 0.47382817] | 13C NMR | 100 MHz | CDCl3 | 158.2, 151.2, 150.5, 150.5, 149.9, 139.9, 139.2, 137.8, 132.4, 131.5, 129.8, 129.6, 128.9, 128.9, 128.8, 128.7, 127.7, 127.2, 125.9, 120.8, 119.9, 117.2, 103.1 | null | [(158.2, None, None), (151.2, None, None), (150.5, None, None), (150.5, None, None), (149.9, None, None), (139.9, None, None), (139.2, None, None), (137.8, None, None), (132.4, None, None), (131.5, None, None), (129.8, None, None), (129.6, None, None), (128.9, None, None), (128.9, None, None), (128.8, None, None), (128... | 27 | 23 | 23 |
10.1002_ejoc.201800248 | Cc1ccc(-c2c(C#Cc3ccccc3)c(-c3ccccc3)c3c(n2)ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c3)cc1 | 10 | 10 | [0.12537652 0.83593757 0.39490845 0.92968757] | [0.41976283 0.83125004 0.87929265 0.89687501] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.28 (m, 2H), 7.24 (d, J = 9.2Hz, 1H), 8.15-8.13 (m, 1H), 8.02-7.92 (m, 1H), 7.80 (d, J = 7.6 Hz, 2H), 7.71-7.49 (m, 11H), 7.40-7.34 (m, 3H), 2.48 (s, 3H) | null | [('m', [], '2H', 7.37, 7.28), ('d', ['9.2Hz'], '1H', 7.24, 7.24), ('m', [], '1H', 8.15, 8.13), ('m', [], '1H', 8.02, 7.92), ('d', ['7.6Hz'], '2H', 7.8, 7.8), ('m', [], '11H', 7.71, 7.49), ('m', [], '3H', 7.4, 7.34), ('s', [], '3H', 2.48, 2.48)] | 24 | 14 | 24 |
10.1002_ejoc.201800248 | Cc1ccc(-c2c(C#Cc3ccccc3)c(-c3ccccc3)c3c(n2)ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c3)cc1 | 10 | 10 | [0.12537652 0.83593757 0.39490845 0.92968757] | [0.41976283 0.83125004 0.87929265 0.89687501] | 13C NMR | 125 MHz | CDCl3 | 156.1, 155.5, 15.4, 148.9, 148.8, 143.3, 141.5, 131.3, 131.1, 129.9, 129.6, 129.1, 128.9, 128.8, 128.7, 128.1, 127.8, 127.5, 127, 124.8, 124.7, 124, 123.6, 120, 116.6, 85.9, 77.5, 21.4 | null | [(156.1, None, None), (155.5, None, None), (15.4, None, None), (148.9, None, None), (148.8, None, None), (143.3, None, None), (141.5, None, None), (131.3, None, None), (131.1, None, None), (129.9, None, None), (129.6, None, None), (129.1, None, None), (128.9, None, None), (128.8, None, None), (128.7, None, None), (128.... | 36 | 28 | 28 |
10.1021_acs.orglett.4c04584 | C#Cc1ccc(COC(=O)C(C)c2ccc3cc(OC)ccc3c2)cc1 | 2 | 2 | [0.59098189 0.17578127 0.84283955 0.23632814] | [0.14691699 0.27871095 0.84946742 0.62734376] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.63 (m, 3H), 7.40-7.36 (m, 3H), 7.17-7.11 (m, 4H), 5.09 (d, J = 2.4 Hz, 2H), 3.93-3.88 (m, 4H), 3.06 (s, 1H), 1.59 (d, J = 7.1 Hz, 3H) | null | [('m', [], '3H', 7.7, 7.63), ('m', [], '3H', 7.4, 7.36), ('m', [], '4H', 7.17, 7.11), ('d', ['2.4Hz'], '2H', 5.09, 5.09), ('m', [], '4H', 3.93, 3.88), ('s', [], '1H', 3.06, 3.06), ('d', ['7.1Hz'], '3H', 1.59, 1.59)] | 20 | 13 | 20 |
10.1021_acs.orglett.4c04584 | C#Cc1ccc(COC(=O)C(C)c2ccc3cc(OC)ccc3c2)cc1 | 2 | 2 | [0.59098189 0.17578127 0.84283955 0.23632814] | [0.14691699 0.27871095 0.84946742 0.62734376] | 13C NMR | 101 MHz | CDCl3 | 174.5, 157.8, 136.9, 135.5, 133.9, 132.3, 129.4, 129.1, 127.8, 127.3, 126.4, 126.1, 122.0, 119.2, 105.8, 83.4, 77.6, 66.0, 55.4, 45.6, 18.6 | null | [(174.5, None, None), (157.8, None, None), (136.9, None, None), (135.5, None, None), (133.9, None, None), (132.3, None, None), (129.4, None, None), (129.1, None, None), (127.8, None, None), (127.3, None, None), (126.4, None, None), (126.1, None, None), (122.0, None, None), (119.2, None, None), (105.8, None, None), (83.... | 23 | 21 | 21 |
10.1021_acs.orglett.4c04584 | C#Cc1ccc(COC(=O)C(C)c2ccc(CC(C)C)cc2)cc1 | 2 | 2 | [0.63958597 0.67500004 0.83400247 0.77812503] | [0.14857395 0.80625006 0.84891508 0.90625007] | 1H NMR | 600 MHz | CDCl3 | 7.41 (m, 2H), 7.21-7.18 (m, 2H), 7.16-7.08 (m, 2H), 7.11-7.08 (m, 2H), 5.13-5.07 (m, 2H), 3.78-3.73 (m, 1H), 3.07 (d, J = 5.8 Hz, 1H), 2.48-2.45 (m, 2H), 1.89-1.83 (m, 1H), 1.56-1.50 (m, 3H), 0.93-0.90 (m, 6H) | null | [('m', [], '2H', 7.41, 7.41), ('m', [], '2H', 7.21, 7.18), ('m', [], '2H', 7.16, 7.08), ('m', [], '2H', 7.11, 7.08), ('m', [], '2H', 5.13, 5.07), ('m', [], '1H', 3.78, 3.73), ('d', ['5.8Hz'], '1H', 3.07, 3.07), ('m', [], '2H', 2.48, 2.45), ('m', [], '1H', 1.89, 1.83), ('m', [], '3H', 1.56, 1.5), ('m', [], '6H', 0.93, 0... | 24 | 11 | 24 |
10.1021_acs.orglett.4c04584 | c1(-c2cc(-c3ccc(OC)cc3)c(-c3ccccc3)o2)ccccc1 | 5 | 5 | [0.15782529 0.33593754 0.35458912 0.41054689] | [0.1502309 0.2964844 0.84836274 0.47812502] | 1H NMR | 400 MHz | CDCl3 | 7.77-7.75 (m, 2H), 7.63-7.60 (m, 2H), 7.43-7.37 (m, 4H), 7.33-7.27 (m, 3H), 7.24-7.21 (m, 1H), 6.94-6.92 (m, 2H), 6.78 (s, 1H), 3.85 (s, 3H) | null | [('m', [], '2H', 7.77, 7.75), ('m', [], '2H', 7.63, 7.6), ('m', [], '4H', 7.43, 7.37), ('m', [], '3H', 7.33, 7.27), ('m', [], '1H', 7.24, 7.21), ('m', [], '2H', 6.94, 6.92), ('s', [], '1H', 6.78, 6.78), ('s', [], '3H', 3.85, 3.85)] | 18 | 10 | 18 |
10.1021_acs.orglett.4c04584 | c1(-c2cc(-c3ccc(OC)cc3)c(-c3ccccc3)o2)ccccc1 | 5 | 5 | [0.15782529 0.33593754 0.35458912 0.41054689] | [0.1502309 0.2964844 0.84836274 0.47812502] | 13C NMR | 101 MHz | CDCl3 | 159.1, 152.6, 147.7, 131.4, 130.8, 130.0, 128.9, 128.5, 127.6, 127.5, 126.8, 126.2, 124.4, 124.0, 114.3, 109.7, 55.5 | null | [(159.1, None, None), (152.6, None, None), (147.7, None, None), (131.4, None, None), (130.8, None, None), (130.0, None, None), (128.9, None, None), (128.5, None, None), (127.6, None, None), (127.5, None, None), (126.8, None, None), (126.2, None, None), (124.4, None, None), (124.0, None, None), (114.3, None, None), (109... | 23 | 17 | 17 |
10.1021_acs.orglett.4c04584 | c1(-c2cc(-c3cc(OC)cc(OC)c3)c(-c3ccccc3)o2)ccccc1 | 5 | 5 | [0.15782529 0.53828129 0.35017058 0.62890625] | [0.3637024 0.4996094 0.84946742 0.65429688] | 1H NMR | 400 MHz | CDCl3 | 7.76-7.74 (m, 2H), 7.66-7.64 (m, 2H), 7.42-7.38 (m, 2H), 7.33-7.21 (m, 4H), 6.80 (s, 1H), 6.62 (d, J = 2.3 Hz, 2H), 6.44 (t, J = 2.3 Hz, 1H), 3.74 (s, 6H) | null | [('m', [], '2H', 7.76, 7.74), ('m', [], '2H', 7.66, 7.64), ('m', [], '2H', 7.42, 7.38), ('m', [], '4H', 7.33, 7.21), ('s', [], '1H', 6.8, 6.8), ('d', ['2.3Hz'], '2H', 6.62, 6.62), ('t', ['2.3Hz'], '1H', 6.44, 6.44), ('s', [], '6H', 3.74, 3.74)] | 20 | 10 | 20 |
10.1021_acs.orglett.4c04584 | c1(-c2cc(-c3cc(OC)cc(OC)c3)c(-c3ccccc3)o2)ccccc1 | 5 | 5 | [0.15782529 0.53828129 0.35017058 0.62890625] | [0.3637024 0.4996094 0.84946742 0.65429688] | 13C NMR | 101 MHz | CDCl3 | 161.1, 152.6, 148.2, 136.3, 131.1, 130.6, 128.9, 128.5, 127.7, 127.6(9), 126.4, 124.6, 124.0, 109.5, 106.8, 99.9, 55.5 | null | [(161.1, None, None), (152.6, None, None), (148.2, None, None), (136.3, None, None), (131.1, None, None), (130.6, None, None), (128.9, None, None), (128.5, None, None), (127.7, None, None), (127.6, None, None), (126.4, None, None), (124.6, None, None), (124.0, None, None), (109.5, None, None), (106.8, None, None), (99.... | 24 | 17 | 17 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2ccc(F)cc2)c(-c2ccccc2)o1 | 6 | 6 | [0.15382098 0.63242193 0.33442946 0.71054693] | [0.35017058 0.59140627 0.84836274 0.71953128] | 1H NMR | 600 MHz | CDCl3 | 7.67 (d, J = 7.7 Hz, 2H), 7.50 (d, J = 7.7 Hz, 2H), 7.33 (t, J = 7.5 Hz, 4H), 7.27-7.11 (m, 4H), 6.98 (t, J = 8.4 Hz, 2H), 6.68 (s, 1H) | null | [('d', ['7.7Hz'], '2H', 7.67, 7.67), ('d', ['7.7Hz'], '2H', 7.5, 7.5), ('t', ['7.5Hz'], '4H', 7.33, 7.33), ('m', [], '4H', 7.27, 7.11), ('t', ['8.4Hz'], '2H', 6.98, 6.98), ('s', [], '1H', 6.68, 6.68)] | 15 | 9 | 15 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2ccc(F)cc2)c(-c2ccccc2)o1 | 6 | 6 | [0.15382098 0.63242193 0.33442946 0.71054693] | [0.35017058 0.59140627 0.84836274 0.71953128] | 13C NMR | 151 MHz | CDCl3 | 163.2 (d, J = 246.8 Hz), 152.8, 148.1, 131.1, 130.6, 130.5, 130.4(6), 130.4(3), 128.9, 128.6, 127.8 (d, J = 3.2 Hz), 126.2, 124.0, 123.7, 115.9 (d, J = 21.7 Hz), 109.5 | null | [(163.2, 'd', 246.8), (152.8, None, None), (148.1, None, None), (131.1, None, None), (130.6, None, None), (130.5, None, None), (130.4, None, None), (130.4, None, None), (128.9, None, None), (128.6, None, None), (127.8, 'd', 3.2), (126.2, None, None), (124.0, None, None), (123.7, None, None), (115.9, 'd', 21.7), (109.5,... | 22 | 16 | 16 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2ccc(F)cc2)c(-c2ccccc2)o1 | 6 | 6 | [0.15382098 0.63242193 0.33442946 0.71054693] | [0.35017058 0.59140627 0.84836274 0.71953128] | 19F NMR | 565 MHz | CDCl3 | -114.8 | null | [(-114.8, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2cccc(F)c2)c(-c2ccccc2)o1 | 7 | 7 | [0.15989649 0.13046875 0.32062147 0.19531252] | [0.33857185 0.09238282 0.84781045 0.21914064] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 7.7 Hz, 2H), 7.59 (d, J = 7.6 Hz, 2H), 7.43-7.39 (m, 2H), 7.35-7.22 (m, 6H), 7.18-7.14 (m, 1H), 7.03-6.98 (m, 1H), 6.78 (s, 1H) | null | [('d', ['7.7Hz'], '2H', 7.75, 7.75), ('d', ['7.6Hz'], '2H', 7.59, 7.59), ('m', [], '2H', 7.43, 7.39), ('m', [], '6H', 7.35, 7.22), ('m', [], '1H', 7.18, 7.14), ('m', [], '1H', 7.03, 6.98), ('s', [], '1H', 6.78, 6.78)] | 15 | 11 | 15 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2cccc(F)c2)c(-c2ccccc2)o1 | 7 | 7 | [0.15989649 0.13046875 0.32062147 0.19531252] | [0.33857185 0.09238282 0.84781045 0.21914064] | 13C NMR | 101 MHz | CDCl3 | 164.4 (d, J = 247.3 Hz), 153.0, 148.5, 136.7 (d, J = 8.7 Hz), 130.9, 130.5, 130.4, 130.3, 128.9, 128.7, 128.0, 127.8, 126.5, 124.6 (d, J = 2.9 Hz), 124.0, 123.5 (d, J = 2.2 Hz), 115.8 (d, J = 22.1 Hz), 114.4 (d, J = 21.3 Hz), 109.2 | null | [(164.4, 'd', 247.3), (153.0, None, None), (148.5, None, None), (136.7, 'd', 8.7), (130.9, None, None), (130.5, None, None), (130.4, None, None), (130.3, None, None), (128.9, None, None), (128.7, None, None), (128.0, None, None), (127.8, None, None), (126.5, None, None), (124.6, 'd', 2.9), (124.0, None, None), (123.5, ... | 22 | 18 | 19 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2cccc(F)c2)c(-c2ccccc2)o1 | 7 | 7 | [0.15989649 0.13046875 0.32062147 0.19531252] | [0.33857185 0.09238282 0.84781045 0.21914064] | 19F NMR | 377 MHz | CDCl3 | -112.9 | null | [(-112.9, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2)o1 | 9 | 9 | [0.1557541 0.45234376 0.32476386 0.53828129] | [0.14857395 0.41718751 0.84891508 0.65429688] | 1H NMR | 400 MHz | CDCl3 | 8.80-8.74 (m, 2H), 7.99-7.96 (m, 1H), 7.86-7.81 (m, 4H), 7.71-7.65 (m, 2H), 7.62-7.59 (m, 1H), 7.53-7.42 (m, 5H), 7.33-7.29 (m, 1H), 7.15-7.08 (m, 3H), 6.85 (s, 1H) | null | [('m', [], '2H', 8.8, 8.74), ('m', [], '1H', 7.99, 7.96), ('m', [], '4H', 7.86, 7.81), ('m', [], '2H', 7.71, 7.65), ('m', [], '1H', 7.62, 7.59), ('m', [], '5H', 7.53, 7.42), ('m', [], '1H', 7.33, 7.29), ('m', [], '3H', 7.15, 7.08), ('s', [], '1H', 6.85, 6.85)] | 20 | 16 | 20 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2)o1 | 9 | 9 | [0.1557541 0.45234376 0.32476386 0.53828129] | [0.14857395 0.41718751 0.84891508 0.65429688] | 13C NMR | 101 MHz | CDCl3 | 152.5, 149.2, 131.9, 131.2, 131.1(5), 130.9, 130.7, 130.5, 129.0, 128.9, 128.6, 127.8, 127.3, 127.1, 127.0, 126.9(9), 126.9(5), 125.2, 124.1, 123.1, 122.8, 122.5, 111.5 | null | [(152.5, None, None), (149.2, None, None), (131.9, None, None), (131.2, None, None), (131.1, None, None), (130.9, None, None), (130.7, None, None), (130.5, None, None), (129.0, None, None), (128.9, None, None), (128.6, None, None), (127.8, None, None), (127.3, None, None), (127.1, None, None), (127.0, None, None), (126... | 30 | 26 | 23 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2cccs2)c(-c2ccccc2)o1 | 9 | 9 | [0.15685874 0.71406254 0.30543268 0.78281256] | [0.27395048 0.67656253 0.84946742 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 7.75-7.69 (m, 4H), 7.41-7.32 (m, 4H), 7.29-7.26 (m, 3H), 7.13-7.12 (m, 1H), 7.05-7.03 (m, 1H), 6.80 (s, 1H) | null | [('m', [], '4H', 7.75, 7.69), ('m', [], '4H', 7.41, 7.32), ('m', [], '3H', 7.29, 7.26), ('m', [], '1H', 7.13, 7.12), ('m', [], '1H', 7.05, 7.03), ('s', [], '1H', 6.8, 6.8)] | 14 | 10 | 14 |
10.1021_acs.orglett.4c04584 | c1(-c2ccccc2)cc(-c2cccs2)c(-c2ccccc2)o1 | 9 | 9 | [0.15685874 0.71406254 0.30543268 0.78281256] | [0.27395048 0.67656253 0.84946742 0.80234381] | 13C NMR | 101 MHz | CDCl3 | 152.7, 148.7, 135.6, 130.9, 130.4, 128.9, 128.6, 128.1, 127.8, 127.6, 126.6, 126.1, 125.3, 124.0, 117.6, 109.8 | null | [(152.7, None, None), (148.7, None, None), (135.6, None, None), (130.9, None, None), (130.4, None, None), (128.9, None, None), (128.6, None, None), (128.1, None, None), (127.8, None, None), (127.6, None, None), (126.6, None, None), (126.1, None, None), (125.3, None, None), (124.0, None, None), (117.6, None, None), (109... | 20 | 16 | 16 |
10.1021_acs.orglett.4c04584 | c1(-c2cc(-c3ccc(COC(=O)C(C)c4ccc5cc(OC)ccc5c4)cc3)c(-c3ccccc3)o2)ccccc1 | 10 | 10 | [0.15768722 0.13066407 0.50454386 0.22109376] | [0.52166579 0.12187501 0.84836274 0.24726563] | 1H NMR | 400 MHz | CDCl3 | 7.76-7.73 (m, 2H), 7.70-7.66 (m, 3H), 7.59-7.56 (m, 2H), 7.43-7.36 (m, 5H), 7.30-7.22 (m, 6H), 7.14-7.09 (m, 2H), 6.76 (s, 1H), 5.19-5.11 (m, 2H), 3.96-3.91 (m, 1H), 3.89 (s, 3H), 1.62 (d, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.76, 7.73), ('m', [], '3H', 7.7, 7.66), ('m', [], '2H', 7.59, 7.56), ('m', [], '5H', 7.43, 7.36), ('m', [], '6H', 7.3, 7.22), ('m', [], '2H', 7.14, 7.09), ('s', [], '1H', 6.76, 6.76), ('m', [], '2H', 5.19, 5.11), ('m', [], '1H', 3.96, 3.91), ('s', [], '3H', 3.89, 3.89), ('d', ['7.1Hz'], '3H', 1.62, 1.... | 30 | 19 | 30 |
10.1021_acs.orglett.4c04584 | c1(-c2cc(-c3ccc(COC(=O)C(C)c4ccc5cc(OC)ccc5c4)cc3)c(-c3ccccc3)o2)ccccc1 | 10 | 10 | [0.15768722 0.13066407 0.50454386 0.22109376] | [0.52166579 0.12187501 0.84836274 0.24726563] | 13C NMR | 101 MHz | CDCl3 | 174.6, 157.8, 152.8, 148.2, 135.7, 135.2, 134.3, 133.9, 131.2, 130.6, 129.4, 129.1, 129.0, 128.9, 128.8(6), 128.7, 128.6, 128.3, 127.7, 127.3, 126.4, 126.3(8), 126.3, 126.2, 124.2, 124.0, 119.1, 109.5, 105.8, 66.4, 55.4, 45.6, 18.7 | null | [(174.6, None, None), (157.8, None, None), (152.8, None, None), (148.2, None, None), (135.7, None, None), (135.2, None, None), (134.3, None, None), (133.9, None, None), (131.2, None, None), (130.6, None, None), (129.4, None, None), (129.1, None, None), (129.0, None, None), (128.9, None, None), (128.8, None, None), (128... | 37 | 31 | 33 |
10.1021_acs.orglett.4c04584 | Cc1ccccc1-c1cc(-c2ccccc2)c(-c2ccccc2C)o1 | 11 | 11 | [0.15630642 0.19589844 0.333601 0.28964846] | [0.3493421 0.15732422 0.84836274 0.31132815] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.77 (m, 1H), 7.39-7.37 (m, 1H), 7.32-7.24 (m, 8H), 7.23-7.19 (m, 3H), 6.86 (s, 1H), 2.59 (s, 3H), 2.25 (s, 3H) | null | [('m', [], '1H', 7.8, 7.77), ('m', [], '1H', 7.39, 7.37), ('m', [], '8H', 7.32, 7.24), ('m', [], '3H', 7.23, 7.19), ('s', [], '1H', 6.86, 6.86), ('s', [], '3H', 2.59, 2.59), ('s', [], '3H', 2.25, 2.25)] | 20 | 14 | 20 |
10.1021_acs.orglett.4c04584 | Cc1ccccc1-c1cc(-c2ccccc2)c(-c2ccccc2C)o1 | 11 | 11 | [0.15630642 0.19589844 0.333601 0.28964846] | [0.3493421 0.15732422 0.84836274 0.31132815] | 13C NMR | 101 MHz | CDCl3 | 152.9, 148.6, 137.8, 134.7, 134.0, 131.4, 131.2, 130.8, 130.1, 128.9, 128.7, 127.7, 127.6, 127.0, 126.9, 126.2, 125.9, 124.6, 110.6, 22.3, 20.5 | null | [(152.9, None, None), (148.6, None, None), (137.8, None, None), (134.7, None, None), (134.0, None, None), (131.4, None, None), (131.2, None, None), (130.8, None, None), (130.1, None, None), (128.9, None, None), (128.7, None, None), (127.7, None, None), (127.6, None, None), (127.0, None, None), (126.9, None, None), (126... | 24 | 22 | 21 |
10.1021_acs.orglett.4c04584 | c1(C(C)C)ccc(-c2cc(-c3ccccc3)c(-c3ccc(C(C)C)cc3)o2)cc1 | 11 | 11 | [0.15119747 0.39765626 0.40761179 0.49921879] | [0.42445754 0.3902344 0.84946742 0.51562504] | 1H NMR | 400 MHz | CDCl3 | 7.68-7.66 (m, 2H), 7.54-7.52 (m, 2H), 7.48-7.46 (m, 2H), 7.39-7.35 (m, 2H), 7.32-7.29 (m, 1H), 7.27 (d, J = 8.1 Hz, 2H), 7.16 (d, J = 8.2 Hz, 2H), 6.74 (s, 1H), 2.97-2.83 (m, 2H), 1.28-1.23 (m, 12H) | null | [('m', [], '2H', 7.68, 7.66), ('m', [], '2H', 7.54, 7.52), ('m', [], '2H', 7.48, 7.46), ('m', [], '2H', 7.39, 7.35), ('m', [], '1H', 7.32, 7.29), ('d', ['8.1Hz'], '2H', 7.27, 7.27), ('d', ['8.2Hz'], '2H', 7.16, 7.16), ('s', [], '1H', 6.74, 6.74), ('m', [], '2H', 2.97, 2.83), ('m', [], '12H', 1.28, 1.23)] | 28 | 12 | 28 |
10.1021_acs.orglett.4c04584 | c1(C(C)C)ccc(-c2cc(-c3ccccc3)c(-c3ccc(C(C)C)cc3)o2)cc1 | 11 | 11 | [0.15119747 0.39765626 0.40761179 0.49921879] | [0.42445754 0.3902344 0.84946742 0.51562504] | 13C NMR | 101 MHz | CDCl3 | 152.7, 148.4, 148.3, 148.0, 134.8, 129.0, 128.9, 128.7, 128.5, 127.34, 126.9, 126.6, 126.2, 124.0, 108.9, 34.1, 34.0, 24.1, 24.0 | null | [(152.7, None, None), (148.4, None, None), (148.3, None, None), (148.0, None, None), (134.8, None, None), (129.0, None, None), (128.9, None, None), (128.7, None, None), (128.5, None, None), (127.34, None, None), (126.9, None, None), (126.6, None, None), (126.2, None, None), (124.0, None, None), (108.9, None, None), (34... | 28 | 20 | 19 |
10.1021_acs.orglett.4c04584 | Fc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(F)cc3)o2)cc1 | 12 | 12 | [0.15561602 0.13085938 0.38883294 0.22929689] | [0.1502309 0.09174805 0.84946742 0.24804689] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.68 (m, 2H), 7.57-7.52 (m, 2H), 7.44-7.30 (m, 5H), 7.13-7.07 (m, 2H), 7.02-6.96 (m, 2H), 6.73 (s, 1H) | null | [('m', [], '2H', 7.73, 7.68), ('m', [], '2H', 7.57, 7.52), ('m', [], '5H', 7.44, 7.3), ('m', [], '2H', 7.13, 7.07), ('m', [], '2H', 7.02, 6.96), ('s', [], '1H', 6.73, 6.73)] | 14 | 8 | 14 |
10.1021_acs.orglett.4c04584 | Brc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(Br)cc3)o2)cc1 | 12 | 12 | [0.15727298 0.62109375 0.37502496 0.70703132] | [0.14967859 0.58320317 0.85333365 0.76562507] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.56 (m, 2H), 7.52-7.50 (m, 2H), 7.43-7.33 (m, 9H), 6.76 (s, 1H) | null | [('m', [], '2H', 7.58, 7.56), ('m', [], '2H', 7.52, 7.5), ('m', [], '9H', 7.43, 7.33), ('s', [], '1H', 6.76, 6.76)] | 14 | 8 | 14 |
10.1021_acs.orglett.4c04584 | Brc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(Br)cc3)o2)cc1 | 12 | 12 | [0.15727298 0.62109375 0.37502496 0.70703132] | [0.14967859 0.58320317 0.85333365 0.76562507] | 13C NMR | 101 MHz | CDCl3 | 151.9, 147.3, 133.8, 132.1, 131.8, 129.9, 129.3, 129.0, 128.7, 127.8, 127.6, 125.4, 125.3(9), 121.7, 121.6, 110.2 | null | [(151.9, None, None), (147.3, None, None), (133.8, None, None), (132.1, None, None), (131.8, None, None), (129.9, None, None), (129.3, None, None), (129.0, None, None), (128.7, None, None), (127.8, None, None), (127.6, None, None), (125.4, None, None), (125.3, None, None), (121.7, None, None), (121.6, None, None), (110... | 22 | 16 | 16 |
10.1021_acs.orglett.4c04584 | FC(F)(F)c1cccc(-c2cc(-c3ccccc3)c(-c3cccc(C(F)(F)F)c3)o2)c1 | 13 | 13 | [0.15382098 0.13222657 0.35431298 0.24453126] | [0.36922559 0.09472657 0.84836274 0.24648439] | 1H NMR | 400 MHz | CDCl3 | 7.98 (s, 1H), 7.95-7.93 (m, 1H), 7.87 (s, 1H), 7.75 (d, J = 7.9 Hz, 1H), 7.56 (d, J = 4.7 Hz, 2H), 7.52-7.50 (m, 1H), 7.45-7.35 (m, 6H), 6.92 (s, 1H) | null | [('s', [], '1H', 7.98, 7.98), ('m', [], '1H', 7.95, 7.93), ('s', [], '1H', 7.87, 7.87), ('d', ['7.9Hz'], '1H', 7.75, 7.75), ('d', ['4.7Hz'], '2H', 7.56, 7.56), ('m', [], '1H', 7.52, 7.5), ('m', [], '6H', 7.45, 7.35), ('s', [], '1H', 6.92, 6.92)] | 14 | 12 | 14 |
10.1021_acs.orglett.4c04584 | FC(F)(F)c1cccc(-c2cc(-c3ccccc3)c(-c3cccc(C(F)(F)F)c3)o2)c1 | 13 | 13 | [0.15382098 0.13222657 0.35431298 0.24453126] | [0.36922559 0.09472657 0.84836274 0.24648439] | 13C NMR | 101 MHz | CDCl3 | 151.9, 147.2, 133.4, 131.7, 131.1, 129.2, 129.1 (q, J = 34.6 Hz), 127.1, 126.2, 124.4 (q, J = 4.4 Hz), 123.0 (q, J = 4.0 Hz), 120.8 (q, J = 3.9 Hz), 111.0 | null | [(151.9, None, None), (147.2, None, None), (133.4, None, None), (131.7, None, None), (131.1, None, None), (129.2, None, None), (129.1, 'q', 34.6), (127.1, None, None), (126.2, None, None), (124.4, 'q', 4.4), (123.0, 'q', 4.0), (120.8, 'q', 3.9), (111.0, None, None)] | 24 | 22 | 13 |
10.1021_acs.orglett.4c04584 | FC(F)(F)c1cccc(-c2cc(-c3ccccc3)c(-c3cccc(C(F)(F)F)c3)o2)c1 | 13 | 13 | [0.15382098 0.13222657 0.35431298 0.24453126] | [0.36922559 0.09472657 0.84836274 0.24648439] | 19F NMR | 377 MHz | CDCl3 | -62.9,-63.0 | null | [(-62.9, None, None), (-63.0, None, None)] | 6 | 2 | 2 |
10.1021_acs.orglett.4c04584 | c1csc(-c2cc(-c3ccccc3)c(-c3cccs3)o2)c1 | 14 | 14 | [0.15879186 0.13105469 0.33001091 0.22421875] | [0.15741106 0.09375001 0.84836274 0.24648439] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.48 (m, 2H), 7.42-7.38 (m, 2H), 7.37-7.32 (m, 2H), 7.26-7.24 (m, 1H), 7.22-7.18 (m, 2H), 7.06 (dd, J1 = 3.6 Hz, J2 = 5.0 Hz, 1H), 6.96 (dd, J1 = 3.6 Hz, J2 = 5.0 Hz, 1H), 6.63 (s, 1H) | null | [('m', [], '2H', 7.51, 7.48), ('m', [], '2H', 7.42, 7.38), ('m', [], '2H', 7.37, 7.32), ('m', [], '1H', 7.26, 7.24), ('m', [], '2H', 7.22, 7.18), ('dd', "['3.6Hz', '5.0Hz']", '1H', 7.06, 7.06), ('dd', "['3.6Hz', '5.0Hz']", '1H', 6.96, 6.96), ('s', [], '1H', 6.63, 6.63)] | 12 | 10 | 12 |
10.1021_acs.orglett.4c04584 | Cc1ccc(-c2oc(-c3ccccc3)cc2-c2ccccc2)cc1 | 15 | 15 | [0.15741106 0.13046875 0.35735072 0.22421875] | [0.17287601 0.09199219 0.85112439 0.24804689] | 1H NMR | 400 MHz | CDCl3 | 7.76-7.74 (m, 2H), 7.50-7.44 (m, 4H), 7.42-7.35 (m, 4H), 7.33-7.30 (m, 1H), 7.29-7.25 (m, 1H), 7.12-7.10 (m, 2H), 6.80 (s, 1H), 2.34 (s, 3H) | null | [('m', [], '2H', 7.76, 7.74), ('m', [], '4H', 7.5, 7.44), ('m', [], '4H', 7.42, 7.35), ('m', [], '1H', 7.33, 7.3), ('m', [], '1H', 7.29, 7.25), ('m', [], '2H', 7.12, 7.1), ('s', [], '1H', 6.8, 6.8), ('s', [], '3H', 2.34, 2.34)] | 18 | 10 | 18 |
10.1021_acs.orglett.4c04584 | Cc1ccc(-c2oc(-c3ccccc3)cc2-c2ccccc2)cc1 | 15 | 15 | [0.15741106 0.13046875 0.35735072 0.22421875] | [0.17287601 0.09199219 0.85112439 0.24804689] | 13C NMR | 101 MHz | CDCl3 | 152.4, 148.4, 137.6, 134.6, 130.8, 129.3, 128.9, 128.8, 128.7(8), 128.5, 127.6, 127.3, 126.3, 124.0, 123.9, 109.5, 21.4 | null | [(152.4, None, None), (148.4, None, None), (137.6, None, None), (134.6, None, None), (130.8, None, None), (129.3, None, None), (128.9, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (127.6, None, None), (127.3, None, None), (126.3, None, None), (124.0, None, None), (123.9, None, None), (109... | 23 | 17 | 17 |
10.1021_acs.orglett.4c04584 | Clc1ccc(-c2oc(-c3ccccc3)cc2-c2ccccc2)cc1 | 15 | 15 | [0.15064514 0.59375004 0.35514144 0.68828128] | [0.36425471 0.55625002 0.84836274 0.71093757] | 1H NMR | 400 MHz | CDCl3 | 7.76-7.69 (m, 2H), 7.53-7.48 (m, 2H), 7.43-7.32 (m, 7H), 7.30-7.22 (m, 3H), 6.80-6.76 (m, 1H) | null | [('m', [], '2H', 7.76, 7.69), ('m', [], '2H', 7.53, 7.48), ('m', [], '7H', 7.43, 7.32), ('m', [], '3H', 7.3, 7.22), ('m', [], '1H', 6.8, 6.76)] | 15 | 9 | 15 |
10.1021_acs.orglett.4c04584 | Clc1ccc(-c2oc(-c3ccccc3)cc2-c2ccccc2)cc1 | 15 | 15 | [0.15064514 0.59375004 0.35514144 0.68828128] | [0.36425471 0.55625002 0.84836274 0.71093757] | 13C NMR | 101 MHz | CDCl3 | 153.0, 146.9, 134.2, 133.3, 130.5, 130.3, 129.7, 129.0, 128.9, 128.8, 128.1, 127.9, 127.7, 127.4, 125.9, 125.2, 124.2, 124.0, 110.0, 109.7 | null | [(153.0, None, None), (146.9, None, None), (134.2, None, None), (133.3, None, None), (130.5, None, None), (130.3, None, None), (129.7, None, None), (129.0, None, None), (128.9, None, None), (128.8, None, None), (128.1, None, None), (127.9, None, None), (127.7, None, None), (127.4, None, None), (125.9, None, None), (125... | 22 | 16 | 20 |
10.1021_acs.orglett.4c04584 | CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)o2)cc1 | 17 | 17 | [0.15672067 0.27792971 0.39325148 0.36699222] | [0.14857395 0.09243165 0.84891508 0.21738282] | 13C NMR | 101 MHz | CDCl3 | 163.9 (d, J = 249.0 Hz), 152.8, 146.4, 134.4, 133.9, 129.1 (d, J = 10.1 Hz), 128.0, 126.8 (q, J = 3.6 Hz), 126.0, 125.9, 125.6 (q, J = 4.0 Hz), 116.2, 116.0, 109.7 | null | [(163.9, 'd', 249.0), (152.8, None, None), (146.4, None, None), (134.4, None, None), (133.9, None, None), (129.1, 'd', 10.1), (128.0, None, None), (126.8, 'q', 3.6), (126.0, None, None), (125.9, None, None), (125.6, 'q', 4.0), (116.2, None, None), (116.0, None, None), (109.7, None, None)] | 24 | 18 | 14 |
10.1021_acs.orglett.4c04584 | CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)o2)cc1 | 17 | 17 | [0.15672067 0.27792971 0.39325148 0.36699222] | [0.14857395 0.09243165 0.84891508 0.21738282] | 19F NMR | 377 MHz | CDCl3 | -62.6,-113.1 | null | [(-62.6, None, None), (-113.1, None, None)] | 3 | 1 | 2 |
10.1021_acs.orglett.4c04584 | CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)o2)cc1 | 17 | 17 | [0.15672067 0.27792971 0.39325148 0.36699222] | [0.14857395 0.09243165 0.84891508 0.21738282] | 1H NMR | 400 MHz | CDCl3 | 7.69-7.66 (m, 4H), 7.54-7.52 (m, 2H), 7.45-7.35 (m, 5H), 7.31-7.29 (m, 2H), 6.76 (s, 1H), 2.52 (s, 3H) | null | [('m', [], '4H', 7.69, 7.66), ('m', [], '2H', 7.54, 7.52), ('m', [], '5H', 7.45, 7.35), ('m', [], '2H', 7.31, 7.29), ('s', [], '1H', 6.76, 6.76), ('s', [], '3H', 2.52, 2.52)] | 17 | 9 | 17 |
10.1021_acs.orglett.4c04584 | CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)o2)cc1 | 17 | 17 | [0.15672067 0.27792971 0.39325148 0.36699222] | [0.14857395 0.09243165 0.84891508 0.21738282] | 13C NMR | 101 MHz | CDCl3 | 153.3, 146.2, 138.7, 134.5, 134.0, 129.1, 128.9, 128.0, 127.2, 126.9, 126.8, 125.9, 125.5 (q, J = 4.0 Hz), 124.5, 109.7, 15.8 | null | [(153.3, None, None), (146.2, None, None), (138.7, None, None), (134.5, None, None), (134.0, None, None), (129.1, None, None), (128.9, None, None), (128.0, None, None), (127.2, None, None), (126.9, None, None), (126.8, None, None), (125.9, None, None), (125.5, 'q', 4.0), (124.5, None, None), (109.7, None, None), (15.8,... | 24 | 18 | 16 |
10.1021_acs.orglett.4c04584 | CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)o2)cc1 | 17 | 17 | [0.15672067 0.27792971 0.39325148 0.36699222] | [0.14857395 0.09243165 0.84891508 0.21738282] | 19F NMR | 377 MHz | CDCl3 | -62.6 | null | [(-62.6, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c04584 | CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(Br)cc3)o2)cc1 | 17 | 17 | [0.15078323 0.5386719 0.38496669 0.62851568] | [0.1474693 0.50078128 0.84946742 0.71015629] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.63 (m, 2H), 7.45-7.34 (m, 9H), 7.29-7.27 (m, 2H), 6.73 (s, 1H), 2.50 (s, 3H) | null | [('m', [], '2H', 7.65, 7.63), ('m', [], '9H', 7.45, 7.34), ('m', [], '2H', 7.29, 7.27), ('s', [], '1H', 6.73, 6.73), ('s', [], '3H', 2.5, 2.5)] | 17 | 9 | 17 |
10.1021_acs.orglett.4c04584 | CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(Br)cc3)o2)cc1 | 17 | 17 | [0.15078323 0.5386719 0.38496669 0.62851568] | [0.1474693 0.50078128 0.84946742 0.71015629] | 13C NMR | 101 MHz | CDCl3 | 152.7, 146.7, 138.3, 134.1, 131.7, 130.1, 128.9, 128.8, 127.7, 127.6, 127.4, 126.9, 125.4, 124.4, 121.5, 109.4, 15.9 | null | [(152.7, None, None), (146.7, None, None), (138.3, None, None), (134.1, None, None), (131.7, None, None), (130.1, None, None), (128.9, None, None), (128.8, None, None), (127.7, None, None), (127.6, None, None), (127.4, None, None), (126.9, None, None), (125.4, None, None), (124.4, None, None), (121.5, None, None), (109... | 23 | 17 | 17 |
10.1021_acs.orglett.4c04584 | Fc1ccc(-c2oc(-c3ccc(Br)cc3)cc2-c2ccc3ccccc3c2)cc1 | 18 | 18 | [0.1516117 0.52695315 0.37143488 0.61914062] | [0.14912627 0.35234378 0.85057205 0.47578129] | 13C NMR | 101 MHz | CDCl3 | 153.7, 147.3, 134.9, 134.1, 133.6, 133.2, 129.7, 129.4, 128.8, 128.4, 128.0, 127.8, 127.3, 126.9, 126.7, 126.5, 126.3, 126.0, 125.6 (q, J = 3.9 Hz), 122.8, 122.3, 119.6, 110.9 | null | [(153.7, None, None), (147.3, None, None), (134.9, None, None), (134.1, None, None), (133.6, None, None), (133.2, None, None), (129.7, None, None), (129.4, None, None), (128.8, None, None), (128.4, None, None), (128.0, None, None), (127.8, None, None), (127.3, None, None), (126.9, None, None), (126.7, None, None), (126... | 26 | 22 | 23 |
10.1021_acs.orglett.4c04584 | Fc1ccc(-c2oc(-c3ccc(Br)cc3)cc2-c2ccc3ccccc3c2)cc1 | 18 | 18 | [0.1516117 0.52695315 0.37143488 0.61914062] | [0.14912627 0.35234378 0.85057205 0.47578129] | 19F NMR | 377 MHz | CDCl3 | -62.6 | null | [(-62.6, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.4c04584 | Fc1ccc(-c2oc(-c3ccc(Br)cc3)cc2-c2ccc3ccccc3c2)cc1 | 18 | 18 | [0.1516117 0.52695315 0.37143488 0.61914062] | [0.14912627 0.35234378 0.85057205 0.47578129] | 1H NMR | 400 MHz | CDCl3 | 7.91-7.90 (m, 1H), 7.87-7.79 (m, 3H), 7.63-7.61 (m, 2H), 7.58-7.47 (m, 7H), 7.00-6.96 (m, 2H), 6.89 (s, 1H) | null | [('m', [], '1H', 7.91, 7.9), ('m', [], '3H', 7.87, 7.79), ('m', [], '2H', 7.63, 7.61), ('m', [], '7H', 7.58, 7.47), ('m', [], '2H', 7.0, 6.96), ('s', [], '1H', 6.89, 6.89)] | 16 | 12 | 16 |
10.1021_acs.orglett.4c04584 | Fc1ccc(-c2oc(-c3ccc(Br)cc3)cc2-c2ccc3ccccc3c2)cc1 | 18 | 18 | [0.1516117 0.52695315 0.37143488 0.61914062] | [0.14912627 0.35234378 0.85057205 0.47578129] | 13C NMR | 101 MHz | CDCl3 | 163.7 (d, J = 249.5 Hz), 151.8, 147.9, 133.8 (d, J = 97.3 Hz), 132.1, 131.4, 129.5, 128.9, 128.6, 128.3, 128.2, 128.1, 127.9, 127.4, 127.3 (d, J = 3.4 Hz), 126.9, 126.6, 126.3, 125.4, 124.5, 124.0, 121.6, 115.8, 115.6, 110.2 | null | [(163.7, 'd', 249.5), (151.8, None, None), (147.9, None, None), (133.8, 'd', 97.3), (132.1, None, None), (131.4, None, None), (129.5, None, None), (128.9, None, None), (128.6, None, None), (128.3, None, None), (128.2, None, None), (128.1, None, None), (127.9, None, None), (127.4, None, None), (127.3, 'd', 3.4), (126.9,... | 26 | 22 | 25 |
10.1021_acs.orglett.4c04584 | Fc1ccc(-c2oc(-c3ccc(Br)cc3)cc2-c2ccc3ccccc3c2)cc1 | 18 | 18 | [0.1516117 0.52695315 0.37143488 0.61914062] | [0.14912627 0.35234378 0.85057205 0.47578129] | 19F NMR | 377 MHz | CDCl3 | -113.1 | null | [(-113.1, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.4c04584 | c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)oc4-c4ccccc4)c3)c(-c3ccccc3)o2)cc1 | 19 | 19 | [0.1509213 0.12734376 0.35624609 0.24140626] | [0.14912627 0.09218751 0.84946742 0.27441408] | 1H NMR | 400 MHz | CDCl3 | 7.75-7.73 (m, 4H), 7.66-7.63 (m, 4H), 7.60-7.59 (m, 1H), 7.44-7.36 (m, 7H), 7.33-7.24 (m, 8H), 6.79 (s, 2H) | null | [('m', [], '4H', 7.75, 7.73), ('m', [], '4H', 7.66, 7.63), ('m', [], '1H', 7.6, 7.59), ('m', [], '7H', 7.44, 7.36), ('m', [], '8H', 7.33, 7.24), ('s', [], '2H', 6.79, 6.79)] | 26 | 10 | 26 |
10.1021_acs.orglett.4c04584 | c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)oc4-c4ccccc4)c3)c(-c3ccccc3)o2)cc1 | 19 | 19 | [0.1509213 0.12734376 0.35624609 0.24140626] | [0.14912627 0.09218751 0.84946742 0.27441408] | 13C NMR | 101 MHz | CDCl3 | 152.8, 148.2, 134.9, 131.2, 130.6, 129.2, 129.1, 128.9, 128.6, 127.8, 127.7(4), 127.7(1), 126.3, 124.4, 124.0, 109.5 | null | [(152.8, None, None), (148.2, None, None), (134.9, None, None), (131.2, None, None), (130.6, None, None), (129.2, None, None), (129.1, None, None), (128.9, None, None), (128.6, None, None), (127.8, None, None), (127.7, None, None), (127.7, None, None), (126.3, None, None), (124.4, None, None), (124.0, None, None), (109... | 38 | 16 | 16 |
10.1021_acs.orglett.4c04584 | Cc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C)cc5)oc4-c4ccc(C)cc4)c3)c(-c3ccc(C)cc3)o2)cc1 | 19 | 19 | [0.15851569 0.32539063 0.36011232 0.46796879] | [0.37557727 0.29843752 0.84946742 0.47851566] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.62 (m, 4H), 7.59-7.58 (m, 1H), 7.54-7.52 (m, 4H), 7.42-7.33 (m, 3H), 7.22 (d, J = 8.0 Hz, 4H), 7.12 (d, J = 8.0 Hz, 4H), 6.72 (s, 2H), 2.36 (d, J = 8.3 Hz, 12H) | null | [('m', [], '4H', 7.64, 7.62), ('m', [], '1H', 7.59, 7.58), ('m', [], '4H', 7.54, 7.52), ('m', [], '3H', 7.42, 7.33), ('d', ['8.0Hz'], '4H', 7.22, 7.22), ('d', ['8.0Hz'], '4H', 7.12, 7.12), ('s', [], '2H', 6.72, 6.72), ('d', ['8.3Hz'], '12H', 2.36, 2.36)] | 34 | 10 | 34 |
10.1021_acs.orglett.4c04584 | c1ccc2cc(-c3cc(-c4cccc(-c5cc(-c6ccc7ccccc7c6)oc5-c5ccc6ccccc6c5)c4)c(-c4ccc5ccccc5c4)o3)ccc2c1 | 19 | 19 | [0.15078323 0.59062503 0.35182752 0.74531254] | [0.366464 0.55664066 0.84836274 0.76679692] | 1H NMR | 400 MHz | CDCl3 | 8.23 (s, 4H), 7.91-7.89 (m, 2H), 7.88-7.87 (m, 1H), 7.85-7.79 (m, 9H), 7.77-7.74 (m, 5H), 7.54-7.51 (m, 3H), 7.49-7.48 (m, 4H), 7.47-7.42 (m, 3H), 7.26-7.25 (m, 1H), 6.92 (s, 2H) | null | [('s', [], '4H', 8.23, 8.23), ('m', [], '2H', 7.91, 7.89), ('m', [], '1H', 7.88, 7.87), ('m', [], '9H', 7.85, 7.79), ('m', [], '5H', 7.77, 7.74), ('m', [], '3H', 7.54, 7.51), ('m', [], '4H', 7.49, 7.48), ('m', [], '3H', 7.47, 7.42), ('m', [], '1H', 7.26, 7.25), ('s', [], '2H', 6.92, 6.92)] | 34 | 18 | 34 |
10.1021_acs.orglett.4c04584 | c1ccc2cc(-c3cc(-c4cccc(-c5cc(-c6ccc7ccccc7c6)oc5-c5ccc6ccccc6c5)c4)c(-c4ccc5ccccc5c4)o3)ccc2c1 | 19 | 19 | [0.15078323 0.59062503 0.35182752 0.74531254] | [0.366464 0.55664066 0.84836274 0.76679692] | 13C NMR | 101 MHz | CDCl3 | 153.3, 148.7, 134.8, 133.8, 133.6, 133.0, 132.9(5), 132.5, 131.3, 129.5, 128.9, 128.7, 128.5, 128.4, 128.3(6), 128.2, 128.0, 127.9, 127.8, 126.8, 126.6, 126.4, 126.2, 125.3, 124.3, 124.2(7), 122.9, 122.5, 122.4, 110.1, 83.6, 77.7 | null | [(153.3, None, None), (148.7, None, None), (134.8, None, None), (133.8, None, None), (133.6, None, None), (133.0, None, None), (132.9, None, None), (132.5, None, None), (131.3, None, None), (129.5, None, None), (128.9, None, None), (128.7, None, None), (128.5, None, None), (128.4, None, None), (128.3, None, None), (128... | 54 | 28 | 32 |
10.1021_acs.orglett.4c04584 | c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)oc4-c4ccccc4)cc3)c(-c3ccccc3)o2)cc1 | 20 | 20 | [0.14981667 0.12265625 0.42362906 0.23945313] | [0.43964633 0.09199219 0.84946742 0.24667971] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.77 (m, 4H), 7.68-7.60 (m, 4H), 7.49 (s, 4H), 7.45-7.41 (m, 4H), 7.36-7.31 (m, 4H), 7.30-7.25 (m, 4H), 6.88 (s, 2H) | null | [('m', [], '4H', 7.79, 7.77), ('m', [], '4H', 7.68, 7.6), ('s', [], '4H', 7.49, 7.49), ('m', [], '4H', 7.45, 7.41), ('m', [], '4H', 7.36, 7.31), ('m', [], '4H', 7.3, 7.25), ('s', [], '2H', 6.88, 6.88)] | 26 | 8 | 26 |
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