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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cc(Cl)cc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 14 | 14 | [0.15147363 0.53671877 0.35900769 0.63359378] | [0.1474693 0.65000006 0.85112439 0.88671882] | 1H NMR | 500 MHz | CDCl3 | 8.05 (d, J = 1.5 Hz, 1H), 7.81 (d, J = 2.0 Hz, 1H), 7.47 (d, J = 7.5 Hz, 1H), 7.43 (d, J = 7.0 Hz, 2H), 7.31-7.25 (m, 6H), 5.22 (d, J = 14.0 Hz, 1H), 5.15 (d, J = 13.5 Hz, 1H), 2.86-2.77 (m, 4H), 2.48 (td, J = 16.5 Hz, 6.5 Hz, 1H), 2.37-2.33 (m, 1H), 1.40 (s, 3H) | null | [('d', ['1.5Hz'], '1H', 8.05, 8.05), ('d', ['2.0Hz'], '1H', 7.81, 7.81), ('d', ['7.5Hz'], '1H', 7.47, 7.47), ('d', ['7.0Hz'], '2H', 7.43, 7.43), ('m', [], '6H', 7.31, 7.25), ('d', ['14.0Hz'], '1H', 5.22, 5.22), ('d', ['13.5Hz'], '1H', 5.15, 5.15), ('m', [], '4H', 2.86, 2.77), ('td', ['16.5Hz', '6.5Hz'], '1H', 2.48, 2.4... | 22 | 14 | 22 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cc(Cl)cc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 14 | 14 | [0.15147363 0.53671877 0.35900769 0.63359378] | [0.1474693 0.65000006 0.85112439 0.88671882] | 13C NMR | 125 MHz | CDCl3 | 176.3, 163.5, 138.3, 137.2, 137.1, 136.8, 133.8, 131.8, 129.8, 128.6, 128.4, 128.0, 127.5, 127.1, 126.3, 126.3, 125.4, 124.1, 43.6, 41.3, 37.0, 29.7, 28.3, 26.4 | null | [(176.3, None, None), (163.5, None, None), (138.3, None, None), (137.2, None, None), (137.1, None, None), (136.8, None, None), (133.8, None, None), (131.8, None, None), (129.8, None, None), (128.6, None, None), (128.4, None, None), (128.0, None, None), (127.5, None, None), (127.1, None, None), (126.3, None, None), (126... | 28 | 26 | 24 |
10.1021_acs.orglett.2c00254 | C(c1ccccc1)N1C(=O)c2ccc(C)c3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 15 | 15 | [0.15133554 0.11816407 0.3507229 0.20019533] | [0.14802163 0.21640625 0.84836274 0.45117191] | 1H NMR | 500 MHz | CDCl3 | 7.94 (d, J = 8.0 Hz, 1H), 7.45 (m, J = 7.5 Hz, 2H), 7.41 (m, J = 7.5 Hz, 1H), 7.31-7.21 (m, 7H), 5.22 (d, J = 14.0 Hz, 1H), 5.13 (d, J = 14.0 Hz, 1H), 3.23 (d, J = 15.5 Hz, 1H), 2.88-2.72 (m, 5H), 2.48 (s, 3H), 1.42 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.94, 7.94), ('m', ['7.5Hz'], '2H', 7.45, 7.45), ('m', ['7.5Hz'], '1H', 7.41, 7.41), ('m', [], '7H', 7.31, 7.21), ('d', ['14.0Hz'], '1H', 5.22, 5.22), ('d', ['14.0Hz'], '1H', 5.13, 5.13), ('d', ['15.5Hz'], '1H', 3.23, 3.23), ('m', [], '5H', 2.88, 2.72), ('s', [], '3H', 2.48, 2.48), ('s', [], '3H... | 25 | 15 | 25 |
10.1021_acs.orglett.2c00254 | C(c1ccccc1)N1C(=O)c2ccc(C)c3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 15 | 15 | [0.15133554 0.11816407 0.3507229 0.20019533] | [0.14802163 0.21640625 0.84836274 0.45117191] | 13C NMR | 125 MHz | CDCl3 | 176.6, 164.8, 140.1, 138.8, 137.1, 136.2, 135.8, 134.2, 132.0, 131.8, 131.4, 128.7, 128.4, 127.4, 126.9, 126.8, 123.0, 121.5, 43.4, 42.6, 32.4, 29.1, 27.8, 25.8, 23.6 | null | [(176.6, None, None), (164.8, None, None), (140.1, None, None), (138.8, None, None), (137.1, None, None), (136.2, None, None), (135.8, None, None), (134.2, None, None), (132.0, None, None), (131.8, None, None), (131.4, None, None), (128.7, None, None), (128.4, None, None), (127.4, None, None), (126.9, None, None), (126... | 29 | 27 | 25 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2c(C)ccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 15 | 15 | [0.15105939 0.46640627 0.35044673 0.55703126] | [0.1474693 0.57578127 0.85278131 0.81250007] | 1H NMR | 500 MHz | CDCl3 | 7.69 (d, J = 8.0 Hz, 1H), 7.45-7.43 (m, 3H), 7.31-7.28 (m, 2H), 7.25-7.21 (m, 5H), 5.23 (d, J = 13.5 Hz, 1H), 5.13 (d, J = 14.0 Hz, 1H), 2.85-2.73 (m, 7H), 2.50-2.43 (m, 1H), 2.33 (dd, J = 17.5 Hz, 6.0 Hz, 1H), 1.39 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.69, 7.69), ('m', [], '3H', 7.45, 7.43), ('m', [], '2H', 7.31, 7.28), ('m', [], '5H', 7.25, 7.21), ('d', ['13.5Hz'], '1H', 5.23, 5.23), ('d', ['14.0Hz'], '1H', 5.13, 5.13), ('m', [], '7H', 2.85, 2.73), ('m', [], '1H', 2.5, 2.43), ('dd', ['17.5Hz', '6.0Hz'], '1H', 2.33, 2.33), ('s', [], '3H', 1.... | 25 | 15 | 25 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2c(C)ccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 15 | 15 | [0.15105939 0.46640627 0.35044673 0.55703126] | [0.1474693 0.57578127 0.85278131 0.81250007] | 13C NMR | 125 MHz | CDCl3 | 176.6, 164.8, 140.2, 139.9, 137.3, 135.5, 132.5, 130.8, 129.7, 129.5, 128.6, 128.5, 128.4, 127.9, 127.3, 126.6, 126.0, 124.2, 122.3, 43.4, 41.7, 36.9, 29.5, 28.4, 26.5, 23.3 | null | [(176.6, None, None), (164.8, None, None), (140.2, None, None), (139.9, None, None), (137.3, None, None), (135.5, None, None), (132.5, None, None), (130.8, None, None), (129.7, None, None), (129.5, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.9, None, None), (127.3, None, None), (126... | 29 | 27 | 26 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(c2ccccc2)(CC2=C3c3ccccc3CC2)C1=O | 16 | 16 | [0.15133554 0.53515629 0.34740898 0.6171875 ] | [0.1474693 0.64609381 0.85222902 0.88203129] | 1H NMR | 500 MHz | CDCl3 | 8.18 (d, J = 8.0 Hz, 1H), 7.90 (d, J = 7.5 Hz, 1H), 7.55 (t, J = 8.0 Hz, 1H), 7.36 (d, J = 7.0 Hz, 1H), 7.18-7.05 (m, 13H), 5.12 (d, J = 14.5 Hz, 1H), 4.98 (d, J = 15.0 Hz, 1H), 3.48 (d, J = 17.5 Hz, 1H), 3.10 (dd, J = 17.5 Hz, 2.0 Hz, 1H), 2.78 (td, J = 15.5 Hz, 6.5 Hz, 1H), 2.65 (dd, J = 14.5 Hz, 5.0 Hz, 1H), 2.30 (d... | null | [('d', ['8.0Hz'], '1H', 8.18, 8.18), ('d', ['7.5Hz'], '1H', 7.9, 7.9), ('t', ['8.0Hz'], '1H', 7.55, 7.55), ('d', ['7.0Hz'], '1H', 7.36, 7.36), ('m', [], '13H', 7.18, 7.05), ('d', ['14.5Hz'], '1H', 5.12, 5.12), ('d', ['15.0Hz'], '1H', 4.98, 4.98), ('d', ['17.5Hz'], '1H', 3.48, 3.48), ('dd', ['17.5Hz', '2.0Hz'], '1H', 3.... | 25 | 17 | 25 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(c2ccccc2)(CC2=C3c3ccccc3CC2)C1=O | 16 | 16 | [0.15133554 0.53515629 0.34740898 0.6171875 ] | [0.1474693 0.64609381 0.85222902 0.88203129] | 13C NMR | 125 MHz | CDCl3 | 174.4, 164.4, 138.9, 137.2, 136.8, 136.7, 136.2, 133.4, 132.4, 130.2, 129.7, 128.4, 128.2, 127.9, 127.8, 127.8, 127.1, 126.7, 126.6, 126.5, 126.0, 124.1, 49.4, 43.8, 37.7, 29.4, 28.3 | null | [(174.4, None, None), (164.4, None, None), (138.9, None, None), (137.2, None, None), (136.8, None, None), (136.7, None, None), (136.2, None, None), (133.4, None, None), (132.4, None, None), (130.2, None, None), (129.7, None, None), (128.4, None, None), (128.2, None, None), (127.9, None, None), (127.8, None, None), (127... | 33 | 29 | 27 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)CC2(C)CC3=C(c4ccccc4CC3)c3cccc(c32)C1=O | 17 | 17 | [0.15105939 0.15566408 0.34961824 0.23691408] | [0.14691699 0.25078126 0.85278131 0.56953129] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, J = 7.5 Hz, 1H), 7.70 (d, J = 7.5 Hz, 1H), 7.47 (d, J = 7.0 Hz, 1H), 7.36-7.34 (m, 5H), 7.29 (d, J = 6.5 Hz, 1H), 7.24-7.18 (m, 3H), 4.97 (d, J = 14.5 Hz, 1H), 4.67 (d, J = 14.5 Hz, 1H), 3.50 (d, J = 12.0 Hz, 1H), 3.15 (d, J = 12.0 Hz, 1H), 2.81 (td, J = 15.5 Hz, 5.5 Hz, 1H), 2.72-2.69 (m, 1H), 2.50 (d, J = 16... | null | [('d', ['7.5Hz'], '1H', 8.04, 8.04), ('d', ['7.5Hz'], '1H', 7.7, 7.7), ('d', ['7.0Hz'], '1H', 7.47, 7.47), ('m', [], '5H', 7.36, 7.34), ('d', ['6.5Hz'], '1H', 7.29, 7.29), ('m', [], '3H', 7.24, 7.18), ('d', ['14.5Hz'], '1H', 4.97, 4.97), ('d', ['14.5Hz'], '1H', 4.67, 4.67), ('d', ['12.0Hz'], '1H', 3.5, 3.5), ('d', ['12... | 25 | 16 | 25 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)CC2(C)CC3=C(c4ccccc4CC3)c3cccc(c32)C1=O | 17 | 17 | [0.15105939 0.15566408 0.34961824 0.23691408] | [0.14691699 0.25078126 0.85278131 0.56953129] | 13C NMR | 125 MHz | CDCl3 | 164.5, 141.6, 137.3, 136.9, 135.9, 133.0, 130.8, 128.6, 128.5, 128.5, 127.7, 127.5, 127.3, 126.5, 126.4, 126.3, 126.0, 124.4, 57.3, 50.6, 40.3, 32.8, 30.0, 28.6, 22.1 | null | [(164.5, None, None), (141.6, None, None), (137.3, None, None), (136.9, None, None), (135.9, None, None), (133.0, None, None), (130.8, None, None), (128.6, None, None), (128.5, None, None), (128.5, None, None), (127.7, None, None), (127.5, None, None), (127.3, None, None), (126.5, None, None), (126.4, None, None), (126... | 28 | 26 | 25 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)Cc2cccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 17 | 17 | [0.15133554 0.58437501 0.34989441 0.66093753] | [0.1474693 0.70000003 0.84946742 0.87343751] | 1H NMR | 500 MHz | CDCl3 | 7.55-7.50 (m, 2H), 7.34-7.31 (m, 6H), 7.21 (s, 3H), 6.96 (d, J = 7.0 Hz, 1H), 4.86 (d, J = 14.5 Hz, 1H), 4.76 (d, J = 15.0 Hz, 1H), 4.56 (d, J = 15.5 Hz, 1H), 4.27 (d, J = 15.5 Hz, 1H), 2.92-2.73 (m, 4H), 2.47 (d, J = 18.0 Hz, 1H), 2.35 (d, J = 13.5 Hz, 1H), 1.33 (s, 3H) | null | [('m', [], '2H', 7.55, 7.5), ('m', [], '6H', 7.34, 7.31), ('s', [], '3H', 7.21, 7.21), ('d', ['7.0Hz'], '1H', 6.96, 6.96), ('d', ['14.5Hz'], '1H', 4.86, 4.86), ('d', ['15.0Hz'], '1H', 4.76, 4.76), ('d', ['15.5Hz'], '1H', 4.56, 4.56), ('d', ['15.5Hz'], '1H', 4.27, 4.27), ('m', [], '4H', 2.92, 2.73), ('d', ['18.0Hz'], '1... | 25 | 16 | 25 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)Cc2cccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 17 | 17 | [0.15133554 0.58437501 0.34989441 0.66093753] | [0.1474693 0.70000003 0.84946742 0.87343751] | 13C NMR | 125 MHz | CDCl3 | 174.0, 137.6, 137.3, 136.8, 135.3, 133.1, 132.1, 129.1, 128.7, 128.1, 127.9, 127.8, 127.5, 126.2, 125.8, 124.6, 124.5, 123.3, 50.3, 49.1, 39.5, 38.6, 29.9, 28.7, 22.2 | null | [(174.0, None, None), (137.6, None, None), (137.3, None, None), (136.8, None, None), (135.3, None, None), (133.1, None, None), (132.1, None, None), (129.1, None, None), (128.7, None, None), (128.1, None, None), (127.9, None, None), (127.8, None, None), (127.5, None, None), (126.2, None, None), (125.8, None, None), (124... | 28 | 26 | 25 |
10.1021_acs.orglett.2c00254 | Fc1ccc2c(c1)C1(CC=Cc3ccccc31)c1ccccc1-2 | 19 | 19 | [0.15078323 0.49296878 0.29825254 0.56718753] | [0.14691699 0.58515629 0.86327541 0.87812504] | 1H NMR | 500 MHz | CDCl3 | 7.67 (d, J = 8.0 Hz, 1H), 7.63 (dd, J = 8.5 Hz, 5.0 Hz, 1H), 7.50 (d, J = 7.5 Hz, 1H), 7.34 (t, J = 7.5 Hz, 1H), 7.24 (dd, J = 9.0 Hz, 4.0 Hz, 1H), 7.20 (d, J = 9.5 Hz, 2H), 7.15 (t, J = 7.0 Hz, 1H), 7.02 (td, J = 8.5 Hz, 2.0 Hz, 1H), 6.89 (t, J = 8.0 Hz, 1H), 6.74 (d, J = 9.5 Hz, 1H), 6.42 (d, J = 8.0 Hz, 1H), 6.13-6.... | null | [('d', ['8.0Hz'], '1H', 7.67, 7.67), ('dd', ['8.5Hz', '5.0Hz'], '1H', 7.63, 7.63), ('d', ['7.5Hz'], '1H', 7.5, 7.5), ('t', ['7.5Hz'], '1H', 7.34, 7.34), ('dd', ['9.0Hz', '4.0Hz'], '1H', 7.24, 7.24), ('d', ['9.5Hz'], '2H', 7.2, 7.2), ('t', ['7.0Hz'], '1H', 7.15, 7.15), ('td', ['8.5Hz', '2.0Hz'], '1H', 7.02, 7.02), ('t',... | 15 | 14 | 15 |
10.1021_acs.orglett.2c00254 | Clc1ccc2c(c1)C1(CC=Cc3ccccc31)c1ccccc1-2 | 20 | 20 | [0.15133554 0.15039063 0.30985125 0.22382813] | [0.14802163 0.24257814 0.86382775 0.50429689] | 1H NMR | 500 MHz | CDCl3 | 7.69 (d, J = 7.5 Hz, 1H), 7.63 (t, J = 8.0 Hz, 1H), 7.52 (d, J = 2.0 Hz, 1H), 7.50 (t, J = 7.5 Hz, 1H), 7.36 (td, J = 8.0 Hz, 1.0 Hz, 1H), 7.30 (dd, J = 8.0 Hz, 2.0 Hz, 1H), 7.24 (td, J = 7.5 Hz, 0.5 Hz, 1H), 7.21-7.20 (m, 1H), 7.16 (td, J = 7.5 Hz, 1.0 Hz, 1H), 6.90 (td, J = 7.5 Hz, 1.5 Hz, 1H), 7.76 (d, J = 9.0 Hz, 1... | null | [('d', ['7.5Hz'], '1H', 7.69, 7.69), ('t', ['8.0Hz'], '1H', 7.63, 7.63), ('d', ['2.0Hz'], '1H', 7.52, 7.52), ('t', ['7.5Hz'], '1H', 7.5, 7.5), ('td', ['8.0Hz', '1.0Hz'], '1H', 7.36, 7.36), ('dd', ['8.0Hz', '2.0Hz'], '1H', 7.3, 7.3), ('td', ['7.5Hz', '0.5Hz'], '1H', 7.24, 7.24), ('m', [], '1H', 7.21, 7.2), ('td', ['7.5H... | 15 | 14 | 15 |
10.1021_acs.orglett.2c00254 | Clc1ccc2c(c1)C1(CC=Cc3ccccc31)c1ccccc1-2 | 20 | 20 | [0.15133554 0.15039063 0.30985125 0.22382813] | [0.14802163 0.24257814 0.86382775 0.50429689] | 13C NMR | 125 MHz | CDCl3 | 153.7, 151.9, 138.7, 137.8, 137.5, 133.6, 133.0, 129.0, 127.9, 127.9, 127.8, 127.7, 127.5, 127.2, 126.9, 125.6, 124.8, 124.6, 120.9, 119.9, 53.6, 36.6 | null | [(153.7, None, None), (151.9, None, None), (138.7, None, None), (137.8, None, None), (137.5, None, None), (133.6, None, None), (133.0, None, None), (129.0, None, None), (127.9, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (127.5, None, None), (127.2, None, None), (126.9, None, None), (125... | 22 | 22 | 22 |
10.1021_acs.orglett.2c00254 | Cc1ccc2c(c1)-c1ccccc1C21CC=Cc2ccccc21 | 20 | 20 | [0.15050707 0.51640628 0.27892136 0.59843753] | [0.14912627 0.61250004 0.85499062 0.84843753] | 1H NMR | 500 MHz | CDCl3 | 7.71 (d, J = 7.5 Hz, 1H), 7.55 (s, 1H), 7.52 (d, J = 7.5 Hz, 1H), 7.41 (d, J = 8.0 Hz, 1H), 7.33 (t, J = 7.5 Hz, 1H), 7.22-7.18 (m, 2H), 7.14-7.11 (m, 1H), 7.04 (d, J = 7.5 Hz, 1H), 6.88 (t, J = 7.0 Hz, 1H), 6.74 (d, J = 9.5 Hz, 1H), 6.43 (d, J = 8.0 Hz, 1H), 6.15-6.11 (m, 1H), 2.77-2.76 (m, 2H), 2.42 (s, 3H) | null | [('d', ['7.5Hz'], '1H', 7.71, 7.71), ('s', [], '1H', 7.55, 7.55), ('d', ['7.5Hz'], '1H', 7.52, 7.52), ('d', ['8.0Hz'], '1H', 7.41, 7.41), ('t', ['7.5Hz'], '1H', 7.33, 7.33), ('m', [], '2H', 7.22, 7.18), ('m', [], '1H', 7.14, 7.11), ('d', ['7.5Hz'], '1H', 7.04, 7.04), ('t', ['7.0Hz'], '1H', 6.88, 6.88), ('d', ['9.5Hz'],... | 18 | 15 | 18 |
10.1021_acs.orglett.2c00254 | Cc1ccc2c(c1)-c1ccccc1C21CC=Cc2ccccc21 | 20 | 20 | [0.15050707 0.51640628 0.27892136 0.59843753] | [0.14912627 0.61250004 0.85499062 0.84843753] | 13C NMR | 125 MHz | CDCl3 | 152.5, 149.4, 139.6, 139.5, 138.6, 137.2, 133.7, 128.8, 128.4, 127.8, 127.4, 127.4, 127.2, 127.1, 127.0, 125.6, 124.5, 124.2, 120.5, 119.8, 53.2, 36.8, 21.5 | null | [(152.5, None, None), (149.4, None, None), (139.6, None, None), (139.5, None, None), (138.6, None, None), (137.2, None, None), (133.7, None, None), (128.8, None, None), (128.4, None, None), (127.8, None, None), (127.4, None, None), (127.4, None, None), (127.2, None, None), (127.1, None, None), (127.0, None, None), (125... | 23 | 23 | 23 |
10.1021_acs.orglett.2c00254 | Clc1ccc2c(c1)-c1ccccc1C21CC=Cc2ccccc21 | 21 | 21 | [0.15188787 0.09736329 0.29880486 0.18623048] | [0.1474693 0.2046875 0.86272307 0.45078127] | 1H NMR | 500 MHz | CDCl3 | 7.68 (s, 2H), 7.51 (d, J = 7.5 Hz, 1H), 7.44 (d, J = 8.0 Hz, 1H), 7.26-7.23 (m, 1H), 7.11 (t, J = 7.0 Hz, 1H), 7.19-7.12 (m, 3H), 6.89-6.86 (m, 1H), 6.74 (d, J = 9.5 Hz, 1H), 6.40 (d, J = 7.0 Hz, 1H), 6.12-6.09 (m, 1H), 2.80-6.77 (m, 1H), 2.70-2.66 (m, 1H) | null | [('s', [], '2H', 7.68, 7.68), ('d', ['7.5Hz'], '1H', 7.51, 7.51), ('d', ['8.0Hz'], '1H', 7.44, 7.44), ('m', [], '1H', 7.26, 7.23), ('t', ['7.0Hz'], '1H', 7.11, 7.11), ('m', [], '3H', 7.19, 7.12), ('m', [], '1H', 6.89, 6.86), ('d', ['9.5Hz'], '1H', 6.74, 6.74), ('d', ['7.0Hz'], '1H', 6.4, 6.4), ('m', [], '1H', 6.12, 6.0... | 15 | 14 | 15 |
10.1021_acs.orglett.2c00254 | Clc1ccc2c(c1)-c1ccccc1C21CC=Cc2ccccc21 | 21 | 21 | [0.15188787 0.09736329 0.29880486 0.18623048] | [0.1474693 0.2046875 0.86272307 0.45078127] | 13C NMR | 125 MHz | CDCl3 | 152.5, 150.4, 141.2, 138.4, 137.7, 133.6, 133.5, 128.9, 128.3, 127.9, 127.7, 127.4, 127.2, 127.0, 125.5, 124.6, 120.1, 53.3, 36.6 | null | [(152.5, None, None), (150.4, None, None), (141.2, None, None), (138.4, None, None), (137.7, None, None), (133.6, None, None), (133.5, None, None), (128.9, None, None), (128.3, None, None), (127.9, None, None), (127.7, None, None), (127.4, None, None), (127.2, None, None), (127.0, None, None), (125.5, None, None), (124... | 22 | 22 | 19 |
10.1021_acs.orglett.2c00254 | Clc1cccc2c1-c1ccccc1C21CC=Cc2ccccc21 | 21 | 21 | [0.15133554 0.46406251 0.27892136 0.56015627] | [0.1474693 0.57578127 0.85167668 0.78359376] | 1H NMR | 500 MHz | CDCl3 | 8.43 (d, J = 7.5 Hz, 1H), 7.54 (t, J = 7.5 Hz, 1H), 7.45 (d, J = 7.5 Hz, 1H), 7.39 (t, J = 7.5 Hz, 1H), 7.31-7.12 (m, 5H), 6.90 (t, J = 5.0 Hz, 1H), 6.75 (d, J = 11.5 Hz, 1H), 6.40 (d, J = 8.0 Hz, 1H), 6.14-6.10 (m, 1H), 2.84-2.71 (m, 2H) | null | [('d', ['7.5Hz'], '1H', 8.43, 8.43), ('t', ['7.5Hz'], '1H', 7.54, 7.54), ('d', ['7.5Hz'], '1H', 7.45, 7.45), ('t', ['7.5Hz'], '1H', 7.39, 7.39), ('m', [], '5H', 7.31, 7.12), ('t', ['5.0Hz'], '1H', 6.9, 6.9), ('d', ['11.5Hz'], '1H', 6.75, 6.75), ('d', ['8.0Hz'], '1H', 6.4, 6.4), ('m', [], '1H', 6.14, 6.1), ('m', [], '2H... | 15 | 14 | 15 |
10.1021_acs.orglett.2c00254 | Clc1cccc2c1-c1ccccc1C21CC=Cc2ccccc21 | 21 | 21 | [0.15133554 0.46406251 0.27892136 0.56015627] | [0.1474693 0.57578127 0.85167668 0.78359376] | 13C NMR | 125 MHz | CDCl3 | 154.7, 152.4, 138.2, 137.8, 136.0, 133.6, 129.0, 128.8, 128.6, 128.1, 128.1, 127.9, 127.6, 127.4, 127.2, 126.9, 125.8, 124.2, 123.8, 122.7, 53.5, 37.0 | null | [(154.7, None, None), (152.4, None, None), (138.2, None, None), (137.8, None, None), (136.0, None, None), (133.6, None, None), (129.0, None, None), (128.8, None, None), (128.6, None, None), (128.1, None, None), (128.1, None, None), (127.9, None, None), (127.6, None, None), (127.4, None, None), (127.2, None, None), (126... | 22 | 22 | 22 |
10.1021_acs.orglett.2c00254 | COc1ccc2c(c1)C1(CC=Cc3ccccc31)c1ccccc1-2 | 21 | 22 | [0.15133554 0.7988282 0.33691491 0.87343751] | [0.14857395 0.09414063 0.84946742 0.33007812] | 1H NMR | 500 MHz | CDCl3 | 7.63-7.61 (m, 2H), 7.48 (d, J = 8.0 Hz, 1H), 7.29 (t, J = 7.5 Hz, 1H), 7.18 (d, J = 7.5 Hz, 1H), 7.13 (t, J = 7.5 Hz, 2H), 7.09 (d, J = 2.0 Hz, 1H), 6.90-6.87 (m, 2H), 6.73 (d, J = 9.5 Hz, 1H), 6.44 (d, J = 7.5 Hz, 1H), 6.13-6.10 (m, 1H), 3.74 (s, 3H), 2.77-2.76 (m, 2H) | null | [('m', [], '2H', 7.63, 7.61), ('d', ['8.0Hz'], '1H', 7.48, 7.48), ('t', ['7.5Hz'], '1H', 7.29, 7.29), ('d', ['7.5Hz'], '1H', 7.18, 7.18), ('t', ['7.5Hz'], '2H', 7.13, 7.13), ('d', ['2.0Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 6.9, 6.87), ('d', ['9.5Hz'], '1H', 6.73, 6.73), ('d', ['7.5Hz'], '1H', 6.44, 6.44), ('m', [], ... | 18 | 15 | 18 |
10.1021_acs.orglett.2c00254 | COc1ccc2c(c1)C1(CC=Cc3ccccc31)c1ccccc1-2 | 21 | 22 | [0.15133554 0.7988282 0.33691491 0.87343751] | [0.14857395 0.09414063 0.84946742 0.33007812] | 13C NMR | 125 MHz | CDCl3 | 159.6, 153.9, 151.8, 138.4, 133.6, 132.3, 128.8, 127.9, 127.5, 127.2, 127.1, 127.1, 127.0, 126.4, 125.8, 124.3, 120.6, 119.1, 113.3, 110.1, 55.4, 53.5, 36.8 | null | [(159.6, None, None), (153.9, None, None), (151.8, None, None), (138.4, None, None), (133.6, None, None), (132.3, None, None), (128.8, None, None), (127.9, None, None), (127.5, None, None), (127.2, None, None), (127.1, None, None), (127.1, None, None), (127.0, None, None), (126.4, None, None), (125.8, None, None), (124... | 23 | 23 | 23 |
10.1021_acs.orglett.2c00254 | CC(C)(C)c1ccc2c(c1)C1(CC=Cc3ccccc31)c1ccccc1-2 | 22 | 22 | [0.15906802 0.34453128 0.32752546 0.41875003] | [0.14802163 0.43750004 0.85333365 0.67343756] | 1H NMR | 500 MHz | CDCl3 | 7.66-7.64 (m, 2H), 7.57 (s, 1H), 7.52 (d, J = 7.5 Hz, 1H), 7.40 (dd, J = 8.0 Hz, 1.5Hz, 1H), 7.29 (t, J = 7.5 Hz, 1H), 7.20-7.18 (m, 1H), 7.15-7.11 (m, 2H), 6.89-6.86 (m, 1H), 6.75 (d, J = 9.5 Hz, 1H), 6.43(d, J = 8.0 Hz, 1H), 6.15-6.11 (m, 1H), 2.91-2.87 (m, 1H), 2.69-2.64 (m, 1H), 1.30 (s, 9H) | null | [('m', [], '2H', 7.66, 7.64), ('s', [], '1H', 7.57, 7.57), ('d', ['7.5Hz'], '1H', 7.52, 7.52), ('dd', ['8.0Hz', '1.5Hz'], '1H', 7.4, 7.4), ('t', ['7.5Hz'], '1H', 7.29, 7.29), ('m', [], '1H', 7.2, 7.18), ('m', [], '2H', 7.15, 7.11), ('m', [], '1H', 6.89, 6.86), ('d', ['9.5Hz'], '1H', 6.75, 6.75), ('d', ['8.0Hz'], '1H', ... | 24 | 15 | 24 |
10.1021_acs.orglett.2c00254 | CC(C)(C)c1ccc2c(c1)C1(CC=Cc3ccccc31)c1ccccc1-2 | 22 | 22 | [0.15906802 0.34453128 0.32752546 0.41875003] | [0.14802163 0.43750004 0.85333365 0.67343756] | 13C NMR | 125 MHz | CDCl3 | 152.3, 152.0, 151.0, 139.1, 138.6, 137.2, 133.8, 128.8, 127.8, 127.4, 127.3, 127.1, 127.0, 127.0, 125.8, 124.7, 124.3, 121.4, 119.7, 119.3, 53.6, 37.0, 35.0, 31.5 | null | [(152.3, None, None), (152.0, None, None), (151.0, None, None), (139.1, None, None), (138.6, None, None), (137.2, None, None), (133.8, None, None), (128.8, None, None), (127.8, None, None), (127.4, None, None), (127.3, None, None), (127.1, None, None), (127.0, None, None), (127.0, None, None), (125.8, None, None), (124... | 26 | 24 | 24 |
10.1021_acs.orglett.2c00254 | Cc1ccc2c(c1)-c1cc(C)ccc1C21CC=Cc2ccccc21 | 22 | 22 | [0.1516117 0.68320318 0.2902439 0.76601564] | [0.14691699 0.77929695 0.84836274 0.87656256] | 1H NMR | 500 MHz | CDCl3 | 7.53 (s, 2H), 7.40 (d, J = 8.0 Hz, 2H), 7.17 (t, J = 7.5 Hz, 1H), 6.12-6.10 (m, 1H), 7.02 (d, J = 7.5 Hz, 2H), 6.88-6.85 (m, 1H), 6.73 (d, J = 9.5 Hz, 1H), 6.43 (d, J = 7.5 Hz, 1H), 6.13-6.10 (m, 1H), 2.75 (s, 2H), 2.41 (m, 6H) | null | [('s', [], '2H', 7.53, 7.53), ('d', ['8.0Hz'], '2H', 7.4, 7.4), ('t', ['7.5Hz'], '1H', 7.17, 7.17), ('m', [], '1H', 6.12, 6.1), ('d', ['7.5Hz'], '2H', 7.02, 7.02), ('m', [], '1H', 6.88, 6.85), ('d', ['9.5Hz'], '1H', 6.73, 6.73), ('d', ['7.5Hz'], '1H', 6.43, 6.43), ('m', [], '1H', 6.13, 6.1), ('s', [], '2H', 2.75, 2.75)... | 20 | 11 | 20 |
10.1021_acs.orglett.2c00254 | Cc1ccc2c(c1)-c1cc(C)ccc1C21CC=Cc2ccccc21 | 22 | 22 | [0.1516117 0.68320318 0.2902439 0.76601564] | [0.14691699 0.77929695 0.84836274 0.87656256] | 13C NMR | 125 MHz | CDCl3 | 149.8, 139.7, 138.8, 137.1, 133.7, 128.8, 128.3, 127.8, 127.3, 127.0, 127.0, 125.6, 124.1, 120.4, 52.8, 36.8, 21.5 | null | [(149.8, None, None), (139.7, None, None), (138.8, None, None), (137.1, None, None), (133.7, None, None), (128.8, None, None), (128.3, None, None), (127.8, None, None), (127.3, None, None), (127.0, None, None), (127.0, None, None), (125.6, None, None), (124.1, None, None), (120.4, None, None), (52.8, None, None), (36.8... | 24 | 17 | 17 |
10.1021_acs.orglett.2c00254 | C1=Cc2ccccc2C2(C1)c1ccccc1-c1c2ccc2ccccc12 | 23 | 23 | [0.15133554 0.20039063 0.28996775 0.3042969 ] | [0.1474693 0.3152344 0.86272307 0.57929692] | 1H NMR | 500 MHz | CDCl3 | 8.78 (d, J = 8.5 Hz, 1H), 8.35 (d, J = 7.5 Hz, 1H), 7.92 (d, J = 8.0 Hz, 1H), 7.76 (d, J = 8.5 Hz, 1H), 7.69-7.63 (m, 3H), 7.52 (t, J = 7.0 Hz, 1H), 7.44 (t, J = 7.0 Hz, 1H), 7.24-7.21 (m, 2H), 7.16-7.13 (m, 1H), 6.85 (t, J = 7.5 Hz, 1H), 6.78 (d, J = 10.0 Hz, 1H), 6.39 (d, J = 7.5 Hz, 1H), 6.20-6.17 (m, 1H), 2.94-2.90... | null | [('d', ['8.5Hz'], '1H', 8.78, 8.78), ('d', ['7.5Hz'], '1H', 8.35, 8.35), ('d', ['8.0Hz'], '1H', 7.92, 7.92), ('d', ['8.5Hz'], '1H', 7.76, 7.76), ('m', [], '3H', 7.69, 7.63), ('t', ['7.0Hz'], '1H', 7.52, 7.52), ('t', ['7.0Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.24, 7.21), ('m', [], '1H', 7.16, 7.13), ('t', ['7.5Hz'],... | 18 | 17 | 18 |
10.1021_acs.orglett.2c00254 | C1=Cc2ccccc2C2(C1)c1ccccc1-c1c2ccc2ccccc12 | 23 | 23 | [0.15133554 0.20039063 0.28996775 0.3042969 ] | [0.1474693 0.3152344 0.86272307 0.57929692] | 13C NMR | 125 MHz | CDCl3 | 153.6, 151.3, 140.3, 137.7, 133.9, 133.8, 129.4, 129.2, 128.7, 128.7, 127.9, 127.6, 127.4, 127.3, 127.2, 126.7, 126.7, 125.8, 125.3, 124.3, 123.9, 123.1, 122.6, 53.3, 36.3 | null | [(153.6, None, None), (151.3, None, None), (140.3, None, None), (137.7, None, None), (133.9, None, None), (133.8, None, None), (129.4, None, None), (129.2, None, None), (128.7, None, None), (128.7, None, None), (127.9, None, None), (127.6, None, None), (127.4, None, None), (127.3, None, None), (127.2, None, None), (126... | 26 | 26 | 25 |
10.1021_acs.orglett.2c00254 | C1=Cc2ccccc2C2(C1)c1ccccc1-c1cc3ccccc3cc12 | 23 | 23 | [0.15105939 0.59062503 0.31896452 0.67343756] | [0.1474693 0.68593751 0.85885684 0.86718757] | 1H NMR | 500 MHz | CDCl3 | 8.14 (s, 1H), 7.95 (s, 1H), 7.89-7.87 (m, 2H), 7.73 (d, J = 8.0 Hz, 1H), 7.55 (d, J = 8.0 Hz, 1H), 7.43-7.41 (m, 1H), 7.39-7.36 (m, 2H), 7.27-7.22 (m, 2H), 7.15-7.12 (m, 1H), 6.88-6.85 (m, 1H), 6.80 (d, J = 10.0 Hz, 1H), 6.47 (d, J = 7.5 Hz, 1H), 6.16-6.12 (m, 1H), 2.87-2.85 (m, 2H) | null | [('s', [], '1H', 8.14, 8.14), ('s', [], '1H', 7.95, 7.95), ('m', [], '2H', 7.89, 7.87), ('d', ['8.0Hz'], '1H', 7.73, 7.73), ('d', ['8.0Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.43, 7.41), ('m', [], '2H', 7.39, 7.36), ('m', [], '2H', 7.27, 7.22), ('m', [], '1H', 7.15, 7.12), ('m', [], '1H', 6.88, 6.85), ('d', ['10.0Hz'... | 18 | 17 | 18 |
10.1021_acs.orglett.2c00254 | C1=Cc2ccccc2C2(C1)c1ccccc1-c1cc3ccccc3cc12 | 23 | 23 | [0.15105939 0.59062503 0.31896452 0.67343756] | [0.1474693 0.68593751 0.85885684 0.86718757] | 13C NMR | 125 MHz | CDCl3 | 152.5, 150.3, 139.1, 138.9, 138.4, 133.6, 133.5, 133.5, 128.9, 128.3, 128.2, 128.0, 127.8, 127.8, 127.2, 127.1, 127.0, 126.1, 125.7, 125.4, 124.8, 123.1, 120.5, 118.0, 53.1, 37.8 | null | [(152.5, None, None), (150.3, None, None), (139.1, None, None), (138.9, None, None), (138.4, None, None), (133.6, None, None), (133.5, None, None), (133.5, None, None), (128.9, None, None), (128.3, None, None), (128.2, None, None), (128.0, None, None), (127.8, None, None), (127.8, None, None), (127.2, None, None), (127... | 26 | 26 | 26 |
10.1021_acs.orglett.2c00254 | C1=Cc2ccccc2C2(C1)c1ccccc1-c1ccncc12 | 24 | 24 | [0.15105939 0.15 0.27726439 0.22382813] | [0.1474693 0.24218752 0.85112439 0.50468753] | 1H NMR | 500 MHz | CDCl3 | 8.80 (s, 1H), 8.59 (s, 1H), 7.83 (d, J = 7.5 Hz, 1H), 7.62 (d, J = 4.5 Hz, 1H), 7.59 (d, J = 7.5 Hz, 1H), 7.45-7.39 (m, 2H), 7.23 (d, J = 7.0 Hz , 1H), 7.20-7.17 (m, 1H), 6.91 (t, J = 7.5 Hz, 1H), 6.81 (d, J = 9.5 Hz, 1H), 6.41 (d, J = 7.5 Hz, 1H), 6.19-6.16 (m, 1H), 2.90 (d, J = 17.0 Hz, 1H), 2.70 (dd, J = 17.0 Hz, 3.... | null | [('s', [], '1H', 8.8, 8.8), ('s', [], '1H', 8.59, 8.59), ('d', ['7.5Hz'], '1H', 7.83, 7.83), ('d', ['4.5Hz'], '1H', 7.62, 7.62), ('d', ['7.5Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.45, 7.39), ('d', ['7.0Hz'], '1H', 7.23, 7.23), ('m', [], '1H', 7.2, 7.17), ('t', ['7.5Hz'], '1H', 6.91, 6.91), ('d', ['9.5Hz'], '1H', 6.8... | 15 | 14 | 15 |
10.1021_acs.orglett.2c00254 | C1=Cc2ccccc2C2(C1)c1ccccc1-c1ccncc12 | 24 | 24 | [0.15105939 0.15 0.27726439 0.22382813] | [0.1474693 0.24218752 0.85112439 0.50468753] | 13C NMR | 125 MHz | CDCl3 | 152.6, 148.5, 147.0, 146.7, 146.1, 137.4, 136.7, 133.6, 130.1, 129.1, 127.9, 127.9, 127.6, 127.3, 126.9, 125.2, 124.9, 121.4, 114.7, 53.1, 36.2 | null | [(152.6, None, None), (148.5, None, None), (147.0, None, None), (146.7, None, None), (146.1, None, None), (137.4, None, None), (136.7, None, None), (133.6, None, None), (130.1, None, None), (129.1, None, None), (127.9, None, None), (127.9, None, None), (127.6, None, None), (127.3, None, None), (126.9, None, None), (125... | 21 | 21 | 21 |
10.1021_acs.orglett.2c00254 | O(C)c1ccc2c(c1)C1(CC=C2)c2ccccc2-c2ccccc21 | 24 | 24 | [0.15188787 0.52070317 0.33884802 0.59492192] | [0.14802163 0.61250004 0.84946742 0.82031257] | 1H NMR | 500 MHz | CDCl3 | 7.72 (d, J = 8.0 Hz, 2H), 7.53 (d, J = 7.5 Hz, 2H), 7.35-7.32 (m, 2H), 7.22-7.19 (m, 2H), 7.14 (d, J = 8.5 Hz, 1H), 6.71 (d, J = 10.0 Hz, 1H), 6.67 (dd, J = 8.0 Hz, 2.5Hz, 1H), 6.02-5.98 (m, 2H), 3.52 (s, 3H), 2.73-2.72 (m, 2H) | null | [('d', ['8.0Hz'], '2H', 7.72, 7.72), ('d', ['7.5Hz'], '2H', 7.53, 7.53), ('m', [], '2H', 7.35, 7.32), ('m', [], '2H', 7.22, 7.19), ('d', ['8.5Hz'], '1H', 7.14, 7.14), ('d', ['10.0Hz'], '1H', 6.71, 6.71), ('dd', ['8.0Hz', '2.5Hz'], '1H', 6.67, 6.67), ('m', [], '2H', 6.02, 5.98), ('s', [], '3H', 3.52, 3.52), ('m', [], '2... | 18 | 11 | 18 |
10.1021_acs.orglett.2c00254 | O(C)c1ccc2c(c1)C1(CC=C2)c2ccccc2-c2ccccc21 | 24 | 24 | [0.15188787 0.52070317 0.33884802 0.59492192] | [0.14802163 0.61250004 0.84946742 0.82031257] | 13C NMR | 125 MHz | CDCl3 | 159.0, 151.9, 140.1, 139.5, 128.2, 128.1, 127.5, 127.5, 127.1, 124.6, 124.5, 119.9, 112.3, 111.3, 54.9, 54.0, 36.6 | null | [(159.0, None, None), (151.9, None, None), (140.1, None, None), (139.5, None, None), (128.2, None, None), (128.1, None, None), (127.5, None, None), (127.5, None, None), (127.1, None, None), (124.6, None, None), (124.5, None, None), (119.9, None, None), (112.3, None, None), (111.3, None, None), (54.9, None, None), (54.0... | 23 | 17 | 17 |
10.1021_acs.orglett.2c00254 | Brc1ccc2c(c1)C1(CC=C2)c2ccccc2-c2ccccc21 | 25 | 25 | [0.15216403 0.09462891 0.31150819 0.16884767] | [0.1474693 0.18632814 0.85609524 0.36757814] | 1H NMR | 500 MHz | CDCl3 | 7.74 (d, J = 7.5 Hz, 2H), 7.50 (d, J = 7.5 Hz, 2H), 7.37 (t, J = 7.0 Hz, 2H), 7.26-7.22 (m, 3H), 7.06 (d, J = 8.0 Hz, 1H), 6.71 (d, J = 8.0 Hz, 1H), 6.54 (s, 1H), 6.18-7.15 (m, 1H), 2.75 (d, J = 2.5 Hz, 2H) | null | [('d', ['7.5Hz'], '2H', 7.74, 7.74), ('d', ['7.5Hz'], '2H', 7.5, 7.5), ('t', ['7.0Hz'], '2H', 7.37, 7.37), ('m', [], '3H', 7.26, 7.22), ('d', ['8.0Hz'], '1H', 7.06, 7.06), ('d', ['8.0Hz'], '1H', 6.71, 6.71), ('s', [], '1H', 6.54, 6.54), ('m', [], '1H', 7.15, 6.18), ('d', ['2.5Hz'], '2H', 2.75, 2.75)] | 15 | 10 | 15 |
10.1021_acs.orglett.2c00254 | Brc1ccc2c(c1)C1(CC=C2)c2ccccc2-c2ccccc21 | 25 | 25 | [0.15216403 0.09462891 0.31150819 0.16884767] | [0.1474693 0.18632814 0.85609524 0.36757814] | 13C NMR | 125 MHz | CDCl3 | 151.3, 140.6, 139.4, 132.7, 130.3, 128.6, 128.5, 127.9, 127.9, 127.8, 127.7, 124.4, 121.2, 120.1, 53.3, 36.6 | null | [(151.3, None, None), (140.6, None, None), (139.4, None, None), (132.7, None, None), (130.3, None, None), (128.6, None, None), (128.5, None, None), (127.9, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (124.4, None, None), (121.2, None, None), (120.1, None, None), (53.3, None, None), (36.6... | 22 | 16 | 16 |
10.1021_acs.orglett.2c00254 | c1(-c2ccccc2)ccc2c(c1)C1(CC=C2)c2ccccc2-c2ccccc21 | 25 | 25 | [0.15188787 0.3824219 0.30929893 0.4558594 ] | [0.14802163 0.47421877 0.85499062 0.68125006] | 1H NMR | 500 MHz | CDCl3 | 7.74 (d, J = 8.0 Hz, 2H), 7.57 (d, J = 7.5 Hz, 2H), 7.39 (dd, J = 7.5 Hz, 1.5 Hz, 1H), 7.35 (t, J = 7.5 Hz, 2H), 7.27-7.17 (m, 8H), 6.80 (d, J = 9.5 Hz, 1H), 6.67 (s, 1H), 6.18-6.14 (m, 1H), 2.80 (dd, J = 4.0 Hz, 1.5 Hz, 2H) | null | [('d', ['8.0Hz'], '2H', 7.74, 7.74), ('d', ['7.5Hz'], '2H', 7.57, 7.57), ('dd', ['7.5Hz', '1.5Hz'], '1H', 7.39, 7.39), ('t', ['7.5Hz'], '2H', 7.35, 7.35), ('m', [], '8H', 7.27, 7.17), ('d', ['9.5Hz'], '1H', 6.8, 6.8), ('s', [], '1H', 6.67, 6.67), ('m', [], '1H', 6.18, 6.14), ('dd', ['4.0Hz', '1.5Hz'], '2H', 2.8, 2.8)] | 20 | 13 | 20 |
10.1021_acs.orglett.2c00254 | c1(-c2ccccc2)ccc2c(c1)C1(CC=C2)c2ccccc2-c2ccccc21 | 25 | 25 | [0.15188787 0.3824219 0.30929893 0.4558594 ] | [0.14802163 0.47421877 0.85499062 0.68125006] | 13C NMR | 125 MHz | CDCl3 | 152.0, 140.7, 140.5, 139.5, 138.8, 133.0, 128.5, 128.5, 127.6, 127.6, 127.4, 127.4, 127.0, 126.8, 126.0, 124.5, 120.0, 53.7, 37.0 | null | [(152.0, None, None), (140.7, None, None), (140.5, None, None), (139.5, None, None), (138.8, None, None), (133.0, None, None), (128.5, None, None), (128.5, None, None), (127.6, None, None), (127.6, None, None), (127.4, None, None), (127.4, None, None), (127.0, None, None), (126.8, None, None), (126.0, None, None), (124... | 28 | 20 | 19 |
10.1021_acs.orglett.2c00254 | O(C)c1ccc2c(c1)C=CCC21c2ccccc2-c2ccccc21 | 25 | 25 | [0.15271634 0.69296881 0.33884802 0.77421878] | [0.14802163 0.78828129 0.84946742 0.88671882] | 1H NMR | 500 MHz | CDCl3 | 7.72 (d, J = 7.5 Hz, 2H), 7.51 (d, J = 7.5 Hz, 2H), 7.34-7.31 (m, 2H), 7.20 (d, J = 7.0 Hz, 2H), 6.75 (s, 1H), 6.70 (d, J = 9.5 Hz, 1H), 6.43-6.42 (m, 1H), 6.34 (d, J = 8.0 Hz, 1H), 6.16-6.14 (m, 1H), 3.72 (s, 3H), 2.76 (d, J = 2.5 Hz, 2H) | null | [('d', ['7.5Hz'], '2H', 7.72, 7.72), ('d', ['7.5Hz'], '2H', 7.51, 7.51), ('m', [], '2H', 7.34, 7.31), ('d', ['7.0Hz'], '2H', 7.2, 7.2), ('s', [], '1H', 6.75, 6.75), ('d', ['9.5Hz'], '1H', 6.7, 6.7), ('m', [], '1H', 6.43, 6.42), ('d', ['8.0Hz'], '1H', 6.34, 6.34), ('m', [], '1H', 6.16, 6.14), ('s', [], '3H', 3.72, 3.72)... | 18 | 11 | 18 |
10.1021_acs.orglett.2c00254 | O(C)c1ccc2c(c1)C=CCC21c2ccccc2-c2ccccc21 | 25 | 25 | [0.15271634 0.69296881 0.33884802 0.77421878] | [0.14802163 0.78828129 0.84946742 0.88671882] | 13C NMR | 125 MHz | CDCl3 | 158.7, 152.4, 139.4, 134.9, 130.4, 128.9, 128.0, 127.5, 127.4, 126.8, 124.4, 119.9, 112.7, 112.6, 55.2, 53.0, 37.0 | null | [(158.7, None, None), (152.4, None, None), (139.4, None, None), (134.9, None, None), (130.4, None, None), (128.9, None, None), (128.0, None, None), (127.5, None, None), (127.4, None, None), (126.8, None, None), (124.4, None, None), (119.9, None, None), (112.7, None, None), (112.6, None, None), (55.2, None, None), (53.0... | 23 | 17 | 17 |
10.1021_acs.orglett.2c00254 | CC1=CCC2(c3ccccc31)c1ccccc1-c1ccccc12 | 26 | 26 | [0.15105939 0.17802735 0.27864519 0.27109377] | [0.14802163 0.28828126 0.85388599 0.4949219 ] | 1H NMR | 500 MHz | CDCl3 | 7.73 (d, J = 7.5 Hz, 2H), 7.46 (d, J = 8.0 Hz, 2H), 7.40 (d, J = 7.5 Hz, 1H), 7.34 (t, J = 7.5 Hz, 2H), 7.22-7.18 (m, 3H), 6.91 (t, J = 7.0 Hz, 1H), 6.46 (d, J = 7.5 Hz, 1H), 5.95 (s, 1H), 2.73 (d, J = 2.0 Hz, 2H), 2.26 (s, 3H) | null | [('d', ['7.5Hz'], '2H', 7.73, 7.73), ('d', ['8.0Hz'], '2H', 7.46, 7.46), ('d', ['7.5Hz'], '1H', 7.4, 7.4), ('t', ['7.5Hz'], '2H', 7.34, 7.34), ('m', [], '3H', 7.22, 7.18), ('t', ['7.0Hz'], '1H', 6.91, 6.91), ('d', ['7.5Hz'], '1H', 6.46, 6.46), ('s', [], '1H', 5.95, 5.95), ('d', ['2.0Hz'], '2H', 2.73, 2.73), ('s', [], '... | 18 | 11 | 18 |
10.1021_acs.orglett.2c00254 | CC1=CCC2(c3ccccc31)c1ccccc1-c1ccccc12 | 26 | 26 | [0.15105939 0.17802735 0.27864519 0.27109377] | [0.14802163 0.28828126 0.85388599 0.4949219 ] | 13C NMR | 125 MHz | CDCl3 | 152.1, 139.6, 139.1, 135.4, 132.9, 127.6, 127.5, 127.1, 125.6, 124.5, 124.0, 123.8, 119.9, 54.1, 36.6, 19.6 | null | [(152.1, None, None), (139.6, None, None), (139.1, None, None), (135.4, None, None), (132.9, None, None), (127.6, None, None), (127.5, None, None), (127.1, None, None), (125.6, None, None), (124.5, None, None), (124.0, None, None), (123.8, None, None), (119.9, None, None), (54.1, None, None), (36.6, None, None), (19.6,... | 23 | 17 | 16 |
10.1021_acs.orglett.2c00254 | CC1(C)Cc2c(c3ccccc3c3ccccc23)-c2ccccc21 | 26 | 26 | [0.15105939 0.5105469 0.28416839 0.62382815] | [0.14802163 0.63984379 0.85057205 0.84921881] | 13C NMR | 125 MHz | CDCl3 | 146.3, 133.4, 131.4, 131.1, 130.7, 130.2, 130.0, 129.4, 129.0, 127.3, 126.8, 126.7, 126.3, 126.1, 125.7, 125.3, 123.7, 123.6, 123.2, 123.0, 40.6, 33.8, 27.5 | null | [(146.3, None, None), (133.4, None, None), (131.4, None, None), (131.1, None, None), (130.7, None, None), (130.2, None, None), (130.0, None, None), (129.4, None, None), (129.0, None, None), (127.3, None, None), (126.8, None, None), (126.7, None, None), (126.3, None, None), (126.1, None, None), (125.7, None, None), (125... | 24 | 23 | 23 |
10.1039_c6qo00020g | C(=O)(OC)c1cc2ccccc2c2ccccc12 | 1 | 1 | [0.27339817 0.69453129 0.39269917 0.74609382] | [0.09113272 0.75156256 0.90469937 0.83750006] | 1H NMR | 500 MHz | CDCl3 | 8.98-8.90 (m, 1H), 8.78-8.71 (m, 1H), 8.69 (d, J = 8.4 Hz, 1H), 8.48 (s, 1H), 7.96 (d, J = 7.9 Hz, 1H), 7.75 (t, J = 7.5 Hz, 1H), 7.70 (p, J = 5.9 Hz, 2H), 7.64 (t, J = 7.4 Hz, 1H), 4.05 (s, 3H) | null | [('m', [], '1H', 8.98, 8.9), ('m', [], '1H', 8.78, 8.71), ('d', ['8.4Hz'], '1H', 8.69, 8.69), ('s', [], '1H', 8.48, 8.48), ('d', ['7.9Hz'], '1H', 7.96, 7.96), ('t', ['7.5Hz'], '1H', 7.75, 7.75), ('p', ['5.9Hz'], '2H', 7.7, 7.7), ('t', ['7.4Hz'], '1H', 7.64, 7.64), ('s', [], '3H', 4.05, 4.05)] | 12 | 10 | 12 |
10.1039_c6qo00020g | C(=O)(OC)c1cc2ccccc2c2ccccc12 | 1 | 1 | [0.27339817 0.69453129 0.39269917 0.74609382] | [0.09113272 0.75156256 0.90469937 0.83750006] | 13C NMR | 125 MHz | CDCl3 | 168.2, 132.5, 132.3, 130.8, 130.2, 130.0, 129.2, 129.0, 127.5, 127.1, 127.0, 126.7, 126.3, 122.9, 122.8, 52.4 | null | [(168.2, None, None), (132.5, None, None), (132.3, None, None), (130.8, None, None), (130.2, None, None), (130.0, None, None), (129.2, None, None), (129.0, None, None), (127.5, None, None), (127.1, None, None), (127.0, None, None), (126.7, None, None), (126.3, None, None), (122.9, None, None), (122.8, None, None), (52.... | 16 | 16 | 16 |
10.1039_c6qo00020g | C(=O)(OCC)c1cc2ccccc2c2ccccc12 | 1 | 1 | [0.27505511 0.84375007 0.38772829 0.89375004] | [0.45317814 0.86093756 0.72022463 0.89218756] | 1H NMR | 500 MHz | CDCl3 | 8.93 (m, J = 7.7, 2.5 Hz, 1H), 8.73 (m, J = 6.9, 2.4 Hz, 1H), 8.69 (d, J = 8.4 Hz, 1H), 8.46 (s, 1H), 7.97 (d, J = 7.9 Hz, 1H), 7.78-7.72 (m, 1H), 7.72-7.66 (m, 2H), 7.66-7.61 (m, 1H), 4.53 (q, J = 7.1 Hz, 2H), 1.51 (t, J = 7.1 Hz, 3H) | null | [('m', ['7.7Hz', '2.5Hz'], '1H', 8.93, 8.93), ('m', ['6.9Hz', '2.4Hz'], '1H', 8.73, 8.73), ('d', ['8.4Hz'], '1H', 8.69, 8.69), ('s', [], '1H', 8.46, 8.46), ('d', ['7.9Hz'], '1H', 7.97, 7.97), ('m', [], '1H', 7.78, 7.72), ('m', [], '2H', 7.72, 7.66), ('m', [], '1H', 7.66, 7.61), ('q', ['7.1Hz'], '2H', 4.53, 4.53), ('t',... | 14 | 11 | 14 |
10.1039_c6qo00020g | c1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 2 | 2 | [0.30156646 0.16328126 0.41313498 0.22910157] | [0.09113272 0.23710939 0.90414703 0.32382815] | 1H NMR | 500 MHz | CDCl3 | 8.80 (d, J = 8.3 Hz, 1H), 8.75 (d, J = 8.2 Hz, 1H), 7.96 (d, J = 8.2 Hz, 1H), 7.92 (d, J = 7.8 Hz, 1H), 7.79-7.67 (m, 3H), 7.64 (t, J = 7.4 Hz, 1H), 7.56 (ddd, J = 14.6, 7.2, 3.9 Hz, 5H), 7.52-7.46 (m, 1H) | null | [('d', ['8.3Hz'], '1H', 8.8, 8.8), ('d', ['8.2Hz'], '1H', 8.75, 8.75), ('d', ['8.2Hz'], '1H', 7.96, 7.96), ('d', ['7.8Hz'], '1H', 7.92, 7.92), ('m', [], '3H', 7.79, 7.67), ('t', ['7.4Hz'], '1H', 7.64, 7.64), ('ddd', ['14.6Hz', '7.2Hz', '3.9Hz'], '5H', 7.56, 7.56), ('m', [], '1H', 7.52, 7.46)] | 14 | 12 | 14 |
10.1039_c6qo00020g | c1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 2 | 2 | [0.30156646 0.16328126 0.41313498 0.22910157] | [0.09113272 0.23710939 0.90414703 0.32382815] | 13C NMR | 125 MHz | CDCl3 | 141.0, 138.9, 131.7, 131.3, 130.8, 130.2, 130.1, 128.8, 128.4, 127.6, 127.5, 127.1, 127.0, 126.7, 126.6, 126.6, 123.0, 122.7 | null | [(141.0, None, None), (138.9, None, None), (131.7, None, None), (131.3, None, None), (130.8, None, None), (130.2, None, None), (130.1, None, None), (128.8, None, None), (128.4, None, None), (127.6, None, None), (127.5, None, None), (127.1, None, None), (127.0, None, None), (126.7, None, None), (126.6, None, None), (126... | 20 | 18 | 18 |
10.1039_c6qo00020g | Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 2 | 2 | [0.29493861 0.32929688 0.43633239 0.3980469 ] | [0.09168504 0.40429691 0.90359469 0.49101565] | 1H NMR | 500 MHz | CDCl3 | 8.81 (d, J = 8.3 Hz, 1H), 8.75 (d, J = 8.2 Hz, 1H), 8.10-7.96 (m, 1H), 7.92 (d, J = 7.7 Hz, 1H), 7.77-7.67 (m, 3H), 7.64 (t, J = 7.4 Hz, 1H), 7.60-7.54 (m, 1H), 7.54-7.43 (m, 2H), 7.36 (d, J = 7.6 Hz, 2H), 2.51 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.81, 8.81), ('d', ['8.2Hz'], '1H', 8.75, 8.75), ('m', [], '1H', 8.1, 7.96), ('d', ['7.7Hz'], '1H', 7.92, 7.92), ('m', [], '3H', 7.77, 7.67), ('t', ['7.4Hz'], '1H', 7.64, 7.64), ('m', [], '1H', 7.6, 7.54), ('m', [], '2H', 7.54, 7.43), ('d', ['7.6Hz'], '2H', 7.36, 7.36), ('s', [], '3H', 2.51, 2.5... | 16 | 12 | 16 |
10.1039_c6qo00020g | Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 2 | 2 | [0.29493861 0.32929688 0.43633239 0.3980469 ] | [0.09168504 0.40429691 0.90359469 0.49101565] | 13C NMR | 125 MHz | CDCl3 | 138.9, 138.0, 137.2, 131.8, 131.4, 130.8, 130.1, 129.2, 128.8, 127.6, 127.1, 127.0, 126.6, 126.6, 123.0, 122.7, 21.5 | null | [(138.9, None, None), (138.0, None, None), (137.2, None, None), (131.8, None, None), (131.4, None, None), (130.8, None, None), (130.1, None, None), (129.2, None, None), (128.8, None, None), (127.6, None, None), (127.1, None, None), (127.0, None, None), (126.6, None, None), (126.6, None, None), (123.0, None, None), (122... | 21 | 19 | 17 |
10.1039_c6qo00020g | CCCCc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 2 | 2 | [0.27118888 0.49765627 0.44737878 0.56328128] | [0.09168504 0.57070314 0.90359469 0.67617189] | 1H NMR | 500 MHz | CDCl3 | 8.80 (d, J = 8.2 Hz, 1H), 8.75 (d, J = 8.2 Hz, 1H), 8.00 (d, J = 8.2 Hz, 1H), 7.91 (d, J = 7.8 Hz, 1H), 7.78-7.66 (m, 3H), 7.66-7.62 (m, 1H), 7.57 (td, J = 7.5, 7.0, 1.1 Hz, 1H), 7.50 (d, J = 8.0 Hz, 2H), 7.36 (d, J = 8.0 Hz, 2H), 2.84-2.69 (m, 2H), 1.75 (p, J = 7.6 Hz, 2H), 1.49 (h, J = 7.4 Hz, 2H), 1.03 (t, J = 7.4 H... | null | [('d', ['8.2Hz'], '1H', 8.8, 8.8), ('d', ['8.2Hz'], '1H', 8.75, 8.75), ('d', ['8.2Hz'], '1H', 8.0, 8.0), ('d', ['7.8Hz'], '1H', 7.91, 7.91), ('m', [], '3H', 7.78, 7.66), ('m', [], '1H', 7.66, 7.62), ('td', ['7.5Hz', '7.0Hz', '1.1Hz'], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '2H', 7.5, 7.5), ('d', ['8.0Hz'], '2H', 7.36, 7.3... | 22 | 15 | 22 |
10.1039_c6qo00020g | CCCCc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 2 | 2 | [0.27118888 0.49765627 0.44737878 0.56328128] | [0.09168504 0.57070314 0.90359469 0.67617189] | 13C NMR | 125 MHz | CDCl3 | 142.2, 139.0, 138.2, 131.8, 131.4, 130.8, 130.1, 130.1, 128.8, 128.5, 127.6, 127.2, 126.9, 126.6, 126.5, 123.0, 122.7, 35.6, 33.9, 22.7, 14.2 | null | [(142.2, None, None), (139.0, None, None), (138.2, None, None), (131.8, None, None), (131.4, None, None), (130.8, None, None), (130.1, None, None), (130.1, None, None), (128.8, None, None), (128.5, None, None), (127.6, None, None), (127.2, None, None), (126.9, None, None), (126.6, None, None), (126.5, None, None), (123... | 24 | 22 | 21 |
10.1039_c6qo00020g | O(C)c1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 2 | 2 | [0.26483721 0.68085942 0.41617275 0.75039064] | [0.4686431 0.71445318 0.73127102 0.74804695] | 1H NMR | 500 MHz | CDCl3 | 8.81 (d, J = 8.3 Hz, 1H), 8.75 (d, J = 8.2 Hz, 1H), 8.00 (d, J = 8.0 Hz, 1H), 7.92 (d, J = 7.7 Hz, 1H), 7.81-7.67 (m, 3H), 7.64 (t, J = 7.3 Hz, 1H), 7.58 (t, J = 7.5 Hz, 1H), 7.55-7.47 (m, 2H), 7.18-7.04 (m, 2H), 3.93 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.81, 8.81), ('d', ['8.2Hz'], '1H', 8.75, 8.75), ('d', ['8.0Hz'], '1H', 8.0, 8.0), ('d', ['7.7Hz'], '1H', 7.92, 7.92), ('m', [], '3H', 7.81, 7.67), ('t', ['7.3Hz'], '1H', 7.64, 7.64), ('t', ['7.5Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.55, 7.47), ('m', [], '2H', 7.18, 7.04), ('s', [], '3H', 3.... | 16 | 12 | 16 |
10.1039_c6qo00020g | O(C)c1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 2 | 2 | [0.26483721 0.68085942 0.41617275 0.75039064] | [0.4686431 0.71445318 0.73127102 0.74804695] | 13C NMR | 125 MHz | CDCl3 | 159.2, 138.6, 133.3, 131.8, 131.6, 131.3, 130.8, 130.0, 128.7, 127.6, 127.1, 127.0, 126.6, 126.5, 123.0, 122.7, 113.9, 55.5 | null | [(159.2, None, None), (138.6, None, None), (133.3, None, None), (131.8, None, None), (131.6, None, None), (131.3, None, None), (130.8, None, None), (130.0, None, None), (128.7, None, None), (127.6, None, None), (127.1, None, None), (127.0, None, None), (126.6, None, None), (126.5, None, None), (123.0, None, None), (122... | 21 | 19 | 18 |
10.1039_c6qo00020g | CC(=O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.25986633 0.09174805 0.40457404 0.17265626] | [0.09168504 0.18183594 0.90469937 0.26855471] | 1H NMR | 500 MHz | CDCl3 | 8.79 (d, J = 8.2 Hz, 1H), 8.73 (d, J = 8.2 Hz, 1H), 8.11 (d, J = 8.2 Hz, 2H), 7.96-7.89 (m, 1H), 7.86 (d, J = 8.1 Hz, 1H), 7.75-7.67 (m, 3H), 7.67-7.61 (m, 3H), 7.56 (ddd, J = 8.2, 7.0, 1.1 Hz, 1H), 2.70 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 8.79, 8.79), ('d', ['8.2Hz'], '1H', 8.73, 8.73), ('d', ['8.2Hz'], '2H', 8.11, 8.11), ('m', [], '1H', 7.96, 7.89), ('d', ['8.1Hz'], '1H', 7.86, 7.86), ('m', [], '3H', 7.75, 7.67), ('m', [], '3H', 7.67, 7.61), ('ddd', ['8.2Hz', '7.0Hz', '1.1Hz'], '1H', 7.56, 7.56), ('s', [], '3H', 2.7, 2.7)] | 16 | 12 | 16 |
10.1039_c6qo00020g | CC(=O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.25986633 0.09174805 0.40457404 0.17265626] | [0.09168504 0.18183594 0.90469937 0.26855471] | 13C NMR | 125 MHz | CDCl3 | 198.0, 146.0, 137.7, 136.3, 131.5, 130.8, 130.7, 130.5, 130.3, 128.9, 128.6, 127.8, 127.2, 126.9, 126.7, 123.2, 122.7, 26.9 | null | [(198.0, None, None), (146.0, None, None), (137.7, None, None), (136.3, None, None), (131.5, None, None), (130.8, None, None), (130.7, None, None), (130.5, None, None), (130.3, None, None), (128.9, None, None), (128.6, None, None), (127.8, None, None), (127.2, None, None), (126.9, None, None), (126.7, None, None), (123... | 22 | 20 | 18 |
10.1039_c6qo00020g | C(F)(F)(F)c1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.26235178 0.27285158 0.40705947 0.34277347] | [0.46919544 0.30820315 0.73458496 0.34140627] | 1H NMR | 500 MHz | CDCl3 | 8.81 (d, J = 8.3 Hz, 1H), 8.75 (d, J = 8.3 Hz, 1H), 7.92 (d, J = 7.8 Hz, 1H), 7.85 (d, J = 8.2 Hz, 1H), 7.80 (d, J = 7.9 Hz, 2H), 7.76-7.61 (m, 6H), 7.57 (t, J = 7.6 Hz, 1H) | null | [('d', ['8.3Hz'], '1H', 8.81, 8.81), ('d', ['8.3Hz'], '1H', 8.75, 8.75), ('d', ['7.8Hz'], '1H', 7.92, 7.92), ('d', ['8.2Hz'], '1H', 7.85, 7.85), ('d', ['7.9Hz'], '2H', 7.8, 7.8), ('m', [], '6H', 7.76, 7.61), ('t', ['7.6Hz'], '1H', 7.57, 7.57)] | 13 | 11 | 13 |
10.1039_c6qo00020g | C(F)(F)(F)c1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.26235178 0.27285158 0.40705947 0.34277347] | [0.46919544 0.30820315 0.73458496 0.34140627] | 13C NMR | 125 MHz | CDCl3 | 144.7, 137.5, 131.4, 130.8, 130.7, 130.6, 130.3, 129.9, 129.7, 128.9, 128.0, 127.2, 126.9, 126.6, 125.6, 125.4, 123.4, 123.2, 122.7 | null | [(144.7, None, None), (137.5, None, None), (131.4, None, None), (130.8, None, None), (130.7, None, None), (130.6, None, None), (130.3, None, None), (129.9, None, None), (129.7, None, None), (128.9, None, None), (128.0, None, None), (127.2, None, None), (126.9, None, None), (126.6, None, None), (125.6, None, None), (125... | 21 | 19 | 19 |
10.1039_c6qo00020g | C(F)(F)(F)c1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.26235178 0.27285158 0.40705947 0.34277347] | [0.46919544 0.30820315 0.73458496 0.34140627] | 19F NMR | 470 MHz | CDCl3 | -62.3 | null | [(-62.3, None, None)] | 3 | 1 | 1 |
10.1039_c6qo00020g | Fc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.26456104 0.43984376 0.3965654 0.50859378] | [0.09168504 0.5152344 0.90469937 0.60351566] | 1H NMR | 500 MHz | CDCl3 | 8.80 (d, J = 8.3 Hz, 1H), 8.74 (d, J = 8.2 Hz, 1H), 7.90 (t, J = 8.0 Hz, 2H), 7.76-7.67 (m, 3H), 7.66-7.62 (m, 1H), 7.57 (dt, J = 8.2, 4.2 Hz, 1H), 7.55-7.50 (m, 2H), 7.23 (td, J = 8.6, 1.7 Hz, 2H) | null | [('d', ['8.3Hz'], '1H', 8.8, 8.8), ('d', ['8.2Hz'], '1H', 8.74, 8.74), ('t', ['8.0Hz'], '2H', 7.9, 7.9), ('m', [], '3H', 7.76, 7.67), ('m', [], '1H', 7.66, 7.62), ('dt', ['8.2Hz', '4.2Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.55, 7.5), ('td', ['8.6Hz', '1.7Hz'], '2H', 7.23, 7.23)] | 13 | 11 | 13 |
10.1039_c6qo00020g | Fc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.26456104 0.43984376 0.3965654 0.50859378] | [0.09168504 0.5152344 0.90469937 0.60351566] | 13C NMR | 125 MHz | CDCl3 | 163.5, 161.5, 137.8, 136.9, 131.8, 131.7, 131.6, 131.3, 130.8, 130.2, 128.8, 127.8, 127.1, 126.9, 126.8, 126.7, 123.1, 122.7, 115.5, 115.3 | null | [(163.5, None, None), (161.5, None, None), (137.8, None, None), (136.9, None, None), (131.8, None, None), (131.7, None, None), (131.6, None, None), (131.3, None, None), (130.8, None, None), (130.2, None, None), (128.8, None, None), (127.8, None, None), (127.1, None, None), (126.9, None, None), (126.8, None, None), (126... | 20 | 18 | 20 |
10.1039_c6qo00020g | Fc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.26456104 0.43984376 0.3965654 0.50859378] | [0.09168504 0.5152344 0.90469937 0.60351566] | 19F NMR | 470 MHz | CDCl3 | -115.1 | null | [(-115.1, None, None)] | 1 | 1 | 1 |
10.1039_c6qo00020g | Clc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.27284583 0.60781255 0.40761179 0.67500004] | [0.09223736 0.68203126 0.90414703 0.75078128] | 1H NMR | 500 MHz | CDCl3 | 8.79 (d, J = 8.3 Hz, 1H), 8.74 (d, J = 8.2 Hz, 1H), 7.96-7.83 (m, 2H), 7.76-7.61 (m, 4H), 7.60-7.54 (m, 1H), 7.49 (dd, J = 7.4, 5.0 Hz, 4H) | null | [('d', ['8.3Hz'], '1H', 8.79, 8.79), ('d', ['8.2Hz'], '1H', 8.74, 8.74), ('m', [], '2H', 7.96, 7.83), ('m', [], '4H', 7.76, 7.61), ('m', [], '1H', 7.6, 7.54), ('dd', ['7.4Hz', '5.0Hz'], '4H', 7.49, 7.49)] | 13 | 11 | 13 |
10.1039_c6qo00020g | Clc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.27284583 0.60781255 0.40761179 0.67500004] | [0.09223736 0.68203126 0.90414703 0.75078128] | 13C NMR | 125 MHz | CDCl3 | 139.4, 137.6, 133.6, 131.5, 131.0, 130.8, 130.2, 128.8, 128.7, 127.8, 127.1, 127.0, 126.8, 123.2, 122.7 | null | [(139.4, None, None), (137.6, None, None), (133.6, None, None), (131.5, None, None), (131.0, None, None), (130.8, None, None), (130.2, None, None), (128.8, None, None), (128.7, None, None), (127.8, None, None), (127.1, None, None), (127.0, None, None), (126.8, None, None), (123.2, None, None), (122.7, None, None)] | 20 | 18 | 15 |
10.1039_c6qo00020g | Brc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.27118888 0.75546881 0.40705947 0.82421882] | [0.09223736 0.82968756 0.90469937 0.90000006] | 1H NMR | 500 MHz | CDCl3 | 8.80 (d, J = 8.3 Hz, 1H), 8.75 (d, J = 8.2 Hz, 1H), 7.91 (t, J = 9.0 Hz, 2H), 7.78-7.61 (m, 6H), 7.60-7.54 (m, 1H), 7.49-7.41 (m, 2H) | null | [('d', ['8.3Hz'], '1H', 8.8, 8.8), ('d', ['8.2Hz'], '1H', 8.75, 8.75), ('t', ['9.0Hz'], '2H', 7.91, 7.91), ('m', [], '6H', 7.78, 7.61), ('m', [], '1H', 7.6, 7.54), ('m', [], '2H', 7.49, 7.41)] | 13 | 11 | 13 |
10.1039_c6qo00020g | Brc1ccc(-c2cc3ccccc3c3ccccc23)cc1 | 3 | 3 | [0.27118888 0.75546881 0.40705947 0.82421882] | [0.09223736 0.82968756 0.90469937 0.90000006] | 13C NMR | 125 MHz | CDCl3 | 139.9, 137.6, 131.9, 131.7, 131.5, 130.9, 130.8, 130.2, 128.9, 127.7, 127.1, 127.0, 126.8, 123.2, 122.7, 121.7 | null | [(139.9, None, None), (137.6, None, None), (131.9, None, None), (131.7, None, None), (131.5, None, None), (130.9, None, None), (130.8, None, None), (130.2, None, None), (128.9, None, None), (127.7, None, None), (127.1, None, None), (127.0, None, None), (126.8, None, None), (123.2, None, None), (122.7, None, None), (121... | 20 | 18 | 16 |
10.1039_c6qo00020g | Cc1cccc(-c2cc3ccccc3c3ccccc23)c1 | 4 | 4 | [0.29134855 0.09003907 0.4316377 0.15488282] | [0.09168504 0.16328126 0.90359469 0.25078126] | 1H NMR | 500 MHz | CDCl3 | 8.81 (d, J = 8.3 Hz, 1H), 8.76 (d, J = 8.2 Hz, 1H), 7.99 (d, J = 8.2 Hz, 1H), 7.93 (d, J = 7.9 Hz, 1H), 7.80-7.68 (m, 3H), 7.67-7.62 (m, 1H), 7.61-7.55 (m, 1H), 7.43 (dt, J = 13.9, 7.5 Hz, 3H), 7.32 (d, J = 7.5 Hz, 1H), 2.51 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.81, 8.81), ('d', ['8.2Hz'], '1H', 8.76, 8.76), ('d', ['8.2Hz'], '1H', 7.99, 7.99), ('d', ['7.9Hz'], '1H', 7.93, 7.93), ('m', [], '3H', 7.8, 7.68), ('m', [], '1H', 7.67, 7.62), ('m', [], '1H', 7.61, 7.55), ('dt', ['13.9Hz', '7.5Hz'], '3H', 7.43, 7.43), ('d', ['7.5Hz'], '1H', 7.32, 7.32), ('s', ... | 16 | 14 | 16 |
10.1039_c6qo00020g | Cc1cccc(-c2cc3ccccc3c3ccccc23)c1 | 4 | 4 | [0.29134855 0.09003907 0.4316377 0.15488282] | [0.09168504 0.16328126 0.90359469 0.25078126] | 13C NMR | 125 MHz | CDCl3 | 140.9, 139.1, 138.1, 131.8, 131.4, 130.9, 130.8, 130.1, 128.8, 128.3, 128.3, 127.6, 127.3, 127.2, 127.0, 126.7, 126.6, 126.6, 123.0, 122.7, 21.7 | null | [(140.9, None, None), (139.1, None, None), (138.1, None, None), (131.8, None, None), (131.4, None, None), (130.9, None, None), (130.8, None, None), (130.1, None, None), (128.8, None, None), (128.3, None, None), (128.3, None, None), (127.6, None, None), (127.3, None, None), (127.2, None, None), (127.0, None, None), (126... | 21 | 21 | 21 |
10.1039_c6qo00020g | Cc1ccccc1-c1cc2ccccc2c2ccccc12 | 4 | 4 | [0.30101414 0.25546877 0.41368732 0.32421875] | [0.09113272 0.33007812 0.90359469 0.41601566] | 1H NMR | 500 MHz | CDCl3 | 8.78 (dd, J = 15.8, 8.3 Hz, 2H), 7.90 (d, J = 7.8 Hz, 1H), 7.67 (dq, J = 22.1, 6.8 Hz, 4H), 7.57-7.47 (m, 2H), 7.46-7.28 (m, 4H), 2.08 (s, 3H) | null | [('dd', ['15.8Hz', '8.3Hz'], '2H', 8.78, 8.78), ('d', ['7.8Hz'], '1H', 7.9, 7.9), ('dq', ['22.1Hz', '6.8Hz'], '4H', 7.67, 7.67), ('m', [], '2H', 7.57, 7.47), ('m', [], '4H', 7.46, 7.28), ('s', [], '3H', 2.08, 2.08)] | 16 | 14 | 16 |
10.1039_c6qo00020g | Cc1ccccc1-c1cc2ccccc2c2ccccc12 | 4 | 4 | [0.30101414 0.25546877 0.41368732 0.32421875] | [0.09113272 0.33007812 0.90359469 0.41601566] | 13C NMR | 126 MHz | CDCl3 | 140.4, 138.6, 137.2, 131.8, 131.5, 130.5, 130.2, 130.0, 128.7, 127.9, 127.3, 127.0, 126.9, 126.8, 126.6, 126.6, 125.9, 123.0, 122.7, 20.2 | null | [(140.4, None, None), (138.6, None, None), (137.2, None, None), (131.8, None, None), (131.5, None, None), (130.5, None, None), (130.2, None, None), (130.0, None, None), (128.7, None, None), (127.9, None, None), (127.3, None, None), (127.0, None, None), (126.9, None, None), (126.8, None, None), (126.6, None, None), (126... | 21 | 21 | 20 |
10.1039_c6qo00020g | c1ccc2cc(-c3cc4ccccc4c4ccccc34)ccc2c1 | 4 | 4 | [0.27477897 0.42304688 0.42003897 0.48867189] | [0.50896243 0.45390628 0.71967234 0.48671876] | 1H NMR | 500 MHz | CDCl3 | 8.81 (d, J = 8.3 Hz, 1H), 8.76 (d, J = 8.2 Hz, 1H), 8.04 (s, 1H), 8.02-7.89 (m, 5H), 7.79 (s, 1H), 7.70 (dddd, J = 8.3, 6.9, 3.0, 1.5 Hz, 3H), 7.66-7.62 (m, 1H), 7.60-7.51 (m, 3H) | null | [('d', ['8.3Hz'], '1H', 8.81, 8.81), ('d', ['8.2Hz'], '1H', 8.76, 8.76), ('s', [], '1H', 8.04, 8.04), ('m', [], '5H', 8.02, 7.89), ('s', [], '1H', 7.79, 7.79), ('dddd', ['8.3Hz', '6.9Hz', '3.0Hz', '1.5Hz'], '3H', 7.7, 7.7), ('m', [], '1H', 7.66, 7.62), ('m', [], '3H', 7.6, 7.51)] | 16 | 16 | 16 |
10.1039_c6qo00020g | c1ccc2cc(-c3cc4ccccc4c4ccccc34)ccc2c1 | 4 | 4 | [0.27477897 0.42304688 0.42003897 0.48867189] | [0.50896243 0.45390628 0.71967234 0.48671876] | 13C NMR | 125 MHz | CDCl3 | 138.8, 138.5, 133.6, 132.8, 131.7, 131.4, 130.8, 130.2, 128.8, 128.6, 128.2, 128.0, 127.9, 127.8, 127.2, 127.0, 126.8, 126.7, 126.6, 126.5, 126.2, 123.1, 122.7 | null | [(138.8, None, None), (138.5, None, None), (133.6, None, None), (132.8, None, None), (131.7, None, None), (131.4, None, None), (130.8, None, None), (130.2, None, None), (128.8, None, None), (128.6, None, None), (128.2, None, None), (128.0, None, None), (127.9, None, None), (127.8, None, None), (127.2, None, None), (127... | 24 | 24 | 23 |
10.1039_c6qo00020g | c1cncc(-c2cc3ccccc3c3ccccc23)c1 | 4 | 4 | [0.27118888 0.58828126 0.38275741 0.65703128] | [0.0905804 0.66328129 0.90469937 0.75078128] | 1H NMR | 500 MHz | CDCl3 | 8.83 (d, J = 1.6 Hz, 1H), 8.79 (d, J = 8.3 Hz, 1H), 8.75-8.70 (m, 2H), 7.91 (d, J = 7.9 Hz, 1H), 7.86 (dt, J = 7.7, 1.9 Hz, 1H), 7.83 (d, J = 8.2 Hz, 1H), 7.73-7.67 (m, 3H), 7.66-7.61 (m, 1H), 7.59-7.54 (m, 1H), 7.45 (dd, J = 7.7, 4.9 Hz, 1H) | null | [('d', ['1.6Hz'], '1H', 8.83, 8.83), ('d', ['8.3Hz'], '1H', 8.79, 8.79), ('m', [], '2H', 8.75, 8.7), ('d', ['7.9Hz'], '1H', 7.91, 7.91), ('dt', ['7.7Hz', '1.9Hz'], '1H', 7.86, 7.86), ('d', ['8.2Hz'], '1H', 7.83, 7.83), ('m', [], '3H', 7.73, 7.67), ('m', [], '1H', 7.66, 7.61), ('m', [], '1H', 7.59, 7.54), ('dd', ['7.7Hz... | 13 | 13 | 13 |
10.1039_c6qo00020g | c1csc(-c2cc3ccccc3c3ccccc23)c1 | 4 | 4 | [0.27284583 0.75859378 0.3822051 0.82109378] | [0.09168504 0.82968756 0.90359469 0.89843757] | 1H NMR | 500 MHz | CDCl3 | 8.78 (d, J = 8.2 Hz, 1H), 8.71 (d, J = 8.2 Hz, 1H), 8.31 (d, J = 7.9 Hz, 1H), 7.97-7.86 (m, 2H), 7.74-7.67 (m, 2H), 7.63 (t, J = 7.5 Hz, 2H), 7.48 (dd, J = 5.2, 0.9 Hz, 1H), 7.39-7.31 (m, 1H), 7.25 (dd, J = 5.1, 3.5 Hz, 1H) | null | [('d', ['8.2Hz'], '1H', 8.78, 8.78), ('d', ['8.2Hz'], '1H', 8.71, 8.71), ('d', ['7.9Hz'], '1H', 8.31, 8.31), ('m', [], '2H', 7.97, 7.86), ('m', [], '2H', 7.74, 7.67), ('t', ['7.5Hz'], '2H', 7.63, 7.63), ('dd', ['5.2Hz', '0.9Hz'], '1H', 7.48, 7.48), ('m', [], '1H', 7.39, 7.31), ('dd', ['5.1Hz', '3.5Hz'], '1H', 7.25, 7.2... | 12 | 12 | 12 |
10.1039_c6qo00020g | c1csc(-c2cc3ccccc3c3ccccc23)c1 | 4 | 4 | [0.27284583 0.75859378 0.3822051 0.82109378] | [0.09168504 0.82968756 0.90359469 0.89843757] | 13C NMR | 125 MHz | CDCl3 | 141.9, 131.5, 131.3, 131.2, 130.9, 130.4, 129.3, 129.0, 127.8, 127.5, 127.2, 127.1, 127.0, 126.9, 126.8, 125.8, 123.1, 122.8 | null | [(141.9, None, None), (131.5, None, None), (131.3, None, None), (131.2, None, None), (130.9, None, None), (130.4, None, None), (129.3, None, None), (129.0, None, None), (127.8, None, None), (127.5, None, None), (127.2, None, None), (127.1, None, None), (127.0, None, None), (126.9, None, None), (126.8, None, None), (125... | 18 | 18 | 18 |
10.1039_c6qo00020g | c1ccc2c(c1)cc(C1CC1)c1ccccc12 | 5 | 5 | [0.30874659 0.11210938 0.40705947 0.16914063] | [0.09113272 0.18164064 0.90414703 0.26757814] | 1H NMR | 500 MHz | CDCl3 | 8.81-8.72 (m, 1H), 8.68 (d, J = 8.0 Hz, 1H), 8.60-8.49 (m, 1H), 7.85 (d, J = 7.7 Hz, 1H), 7.79-7.66 (m, 2H), 7.64-7.57 (m, 3H), 2.46-2.30 (m, 1H), 1.17-1.12 (m, 2H), 0.89-0.85 (m, 2H) | null | [('m', [], '1H', 8.81, 8.72), ('d', ['8.0Hz'], '1H', 8.68, 8.68), ('m', [], '1H', 8.6, 8.49), ('d', ['7.7Hz'], '1H', 7.85, 7.85), ('m', [], '2H', 7.79, 7.66), ('m', [], '3H', 7.64, 7.57), ('m', [], '1H', 2.46, 2.3), ('m', [], '2H', 1.17, 1.12), ('m', [], '2H', 0.89, 0.85)] | 14 | 11 | 14 |
10.1039_c6qo00020g | c1ccc2c(c1)cc(C1CC1)c1ccccc12 | 5 | 5 | [0.30874659 0.11210938 0.40705947 0.16914063] | [0.09113272 0.18164064 0.90414703 0.26757814] | 13C NMR | 125 MHz | CDCl3 | 137.5, 132.9, 132.1, 130.5, 129.8, 128.3, 126.7, 126.6, 126.4, 126.2, 125.2, 124.7, 123.1, 122.6, 14.0, 6.4 | null | [(137.5, None, None), (132.9, None, None), (132.1, None, None), (130.5, None, None), (129.8, None, None), (128.3, None, None), (126.7, None, None), (126.6, None, None), (126.4, None, None), (126.2, None, None), (125.2, None, None), (124.7, None, None), (123.1, None, None), (122.6, None, None), (14.0, None, None), (6.4,... | 17 | 16 | 16 |
10.1039_c6qo00020g | c1([Si](C)(C)C)cc2ccccc2c2ccccc12 | 5 | 5 | [0.28444456 0.27441408 0.38717598 0.32324219] | [0.0905804 0.33046876 0.90359469 0.39843754] | 1H NMR | 500 MHz | CDCl3 | 8.77 (d, J = 8.1 Hz, 1H), 8.69 (d, J = 8.2 Hz, 1H), 8.18 (d, J = 7.8 Hz, 1H), 7.99 (s, 1H), 7.91 (d, J = 7.8 Hz, 1H), 7.71-7.59 (m, 4H), 0.55 (s, 9H) | null | [('d', ['8.1Hz'], '1H', 8.77, 8.77), ('d', ['8.2Hz'], '1H', 8.69, 8.69), ('d', ['7.8Hz'], '1H', 8.18, 8.18), ('s', [], '1H', 7.99, 7.99), ('d', ['7.8Hz'], '1H', 7.91, 7.91), ('m', [], '4H', 7.71, 7.59), ('s', [], '9H', 0.55, 0.55)] | 18 | 10 | 18 |
10.1039_c6qo00020g | c1([Si](C)(C)C)cc2ccccc2c2ccccc12 | 5 | 5 | [0.28444456 0.27441408 0.38717598 0.32324219] | [0.0905804 0.33046876 0.90359469 0.39843754] | 13C NMR | 125 MHz | CDCl3 | 136.8, 135.4, 135.1, 131.3, 131.1, 130.2, 129.0, 129.0, 127.3, 126.7, 126.3, 126.1, 123.5, 122.6, 0.4 | null | [(136.8, None, None), (135.4, None, None), (135.1, None, None), (131.3, None, None), (131.1, None, None), (130.2, None, None), (129.0, None, None), (129.0, None, None), (127.3, None, None), (126.7, None, None), (126.3, None, None), (126.1, None, None), (123.5, None, None), (122.6, None, None), (0.4, None, None)] | 17 | 15 | 15 |
10.1039_c6qo00020g | C(=O)(OCC)c1c(C(=O)OCC)c2ccccc2c2ccccc12 | 5 | 5 | [0.27063657 0.4058594 0.3822051 0.46914064] | [0.0905804 0.47734378 0.90359469 0.54687504] | 1H NMR | 500 MHz | CDCl3 | 8.72 (d, J = 8.3 Hz, 2H), 8.17 (d, J = 8.2 Hz, 2H), 7.78-7.71 (m, 2H), 7.69-7.65 (m, 2H), 4.52 (q, J = 7.2 Hz, 4H), 1.46 (t, J = 7.2 Hz, 6H) | null | [('d', ['8.3Hz'], '2H', 8.72, 8.72), ('d', ['8.2Hz'], '2H', 8.17, 8.17), ('m', [], '2H', 7.78, 7.71), ('m', [], '2H', 7.69, 7.65), ('q', ['7.2Hz'], '4H', 4.52, 4.52), ('t', ['7.2Hz'], '6H', 1.46, 1.46)] | 18 | 6 | 18 |
10.1039_c6qo00020g | C(=O)(OCC)c1c(C(=O)OCC)c2ccccc2c2ccccc12 | 5 | 5 | [0.27063657 0.4058594 0.3822051 0.46914064] | [0.0905804 0.47734378 0.90359469 0.54687504] | 13C NMR | 125 MHz | CDCl3 | 168.0, 131.0, 129.9, 128.4, 127.6, 127.2, 126.8, 122.9, 62.0, 14.2 | null | [(168.0, None, None), (131.0, None, None), (129.9, None, None), (128.4, None, None), (127.6, None, None), (127.2, None, None), (126.8, None, None), (122.9, None, None), (62.0, None, None), (14.2, None, None)] | 20 | 10 | 10 |
10.1039_c6qo00020g | C(=O)(OCC)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 5 | 5 | [0.28002599 0.55234377 0.39269917 0.61796878] | [0.45842517 0.58359377 0.71691075 0.61640629] | 1H NMR | 500 MHz | CDCl3 | 8.77 (d, J = 8.4 Hz, 2H), 7.97-7.89 (m, 1H), 7.75-7.61 (m, 4H), 7.55-7.38 (m, 6H), 4.11 (q, J = 7.1 Hz, 2H), 0.96 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 8.77, 8.77), ('m', [], '1H', 7.97, 7.89), ('m', [], '4H', 7.75, 7.61), ('m', [], '6H', 7.55, 7.38), ('q', ['7.1Hz'], '2H', 4.11, 4.11), ('t', ['7.2Hz'], '3H', 0.96, 0.96)] | 18 | 13 | 18 |
10.1039_c6qo00020g | C(=O)(OCC)c1c(-c2ccccc2)c2ccccc2c2ccccc12 | 5 | 5 | [0.28002599 0.55234377 0.39269917 0.61796878] | [0.45842517 0.58359377 0.71691075 0.61640629] | 13C NMR | 125 MHz | CDCl3 | 169.4, 138.2, 136.6, 131.0, 130.8, 130.5, 130.0, 128.2, 128.1, 127.9, 127.6, 127.2, 127.0, 126.0, 122.9, 122.8, 61.3, 13.9 | null | [(169.4, None, None), (138.2, None, None), (136.6, None, None), (131.0, None, None), (130.8, None, None), (130.5, None, None), (130.0, None, None), (128.2, None, None), (128.1, None, None), (127.9, None, None), (127.6, None, None), (127.2, None, None), (127.0, None, None), (126.0, None, None), (122.9, None, None), (122... | 23 | 21 | 18 |
10.1039_c6qo00020g | Cc1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 5 | 5 | [0.29217701 0.70078131 0.40705947 0.76796876] | [0.09278968 0.77500006 0.90469937 0.84375007] | 1H NMR | 500 MHz | CDCl3 | 8.73 (t, J = 8.8 Hz, 2H), 7.93 (d, J = 7.6 Hz, 1H), 7.78 (s, 1H), 7.75-7.68 (m, 2H), 7.63 (ddt, J = 14.8, 12.8, 4.3 Hz, 5H), 7.57-7.51 (m, 2H), 2.54 (s, 3H) | null | [('t', ['8.8Hz'], '2H', 8.73, 8.73), ('d', ['7.6Hz'], '1H', 7.93, 7.93), ('s', [], '1H', 7.78, 7.78), ('m', [], '2H', 7.75, 7.68), ('ddt', ['14.8Hz', '12.8Hz', '4.3Hz'], '5H', 7.63, 7.63), ('m', [], '2H', 7.57, 7.51), ('s', [], '3H', 2.54, 2.54)] | 16 | 12 | 16 |
10.1039_c6qo00020g | Cc1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 5 | 5 | [0.29217701 0.70078131 0.40705947 0.76796876] | [0.09278968 0.77500006 0.90469937 0.84375007] | 13C NMR | 125 MHz | CDCl3 | 141.2, 138.7, 136.5, 131.4, 130.3, 128.8, 128.7, 128.5, 128.4, 127.8, 127.5, 126.7, 126.6, 123.1, 122.5, 21.9 | null | [(141.2, None, None), (138.7, None, None), (136.5, None, None), (131.4, None, None), (130.3, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (128.4, None, None), (127.8, None, None), (127.5, None, None), (126.7, None, None), (126.6, None, None), (123.1, None, None), (122.5, None, None), (21.... | 21 | 19 | 16 |
10.1039_c6qo00020g | CC(C)(C)c1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.29438629 0.09277345 0.40816413 0.17070314] | [0.09113272 0.18164064 0.90414703 0.26875001] | 1H NMR | 500 MHz | CDCl3 | 8.74 (t, J = 8.7 Hz, 2H), 8.02 (s, 1H), 7.93 (d, J = 7.8 Hz, 1H), 7.80 (dd, J = 8.7, 2.0 Hz, 1H), 7.73 (s, 1H), 7.71-7.67 (m, 1H), 7.64 (t, J = 5.4 Hz, 3H), 7.58 (t, J = 7.5 Hz, 2H), 7.51 (t, J = 7.3 Hz, 1H), 1.41 (s, 9H) | null | [('t', ['8.7Hz'], '2H', 8.74, 8.74), ('s', [], '1H', 8.02, 8.02), ('d', ['7.8Hz'], '1H', 7.93, 7.93), ('dd', ['8.7Hz', '2.0Hz'], '1H', 7.8, 7.8), ('s', [], '1H', 7.73, 7.73), ('m', [], '1H', 7.71, 7.67), ('t', ['5.4Hz'], '3H', 7.64, 7.64), ('t', ['7.5Hz'], '2H', 7.58, 7.58), ('t', ['7.3Hz'], '1H', 7.51, 7.51), ('s', []... | 22 | 12 | 22 |
10.1039_c6qo00020g | CC(C)(C)c1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.29438629 0.09277345 0.40816413 0.17070314] | [0.09113272 0.18164064 0.90414703 0.26875001] | 13C NMR | 125 MHz | CDCl3 | 149.5, 141.2, 139.1, 131.6, 131.0, 130.2, 130.1, 128.8, 128.7, 128.5, 127.7, 127.5, 126.7, 126.6, 124.8, 122.9, 122.6, 35.1, 31.5 | null | [(149.5, None, None), (141.2, None, None), (139.1, None, None), (131.6, None, None), (131.0, None, None), (130.2, None, None), (130.1, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (127.7, None, None), (127.5, None, None), (126.7, None, None), (126.6, None, None), (124.8, None, None), (122... | 24 | 20 | 19 |
10.1039_c6qo00020g | O(C)c1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.27339817 0.27382814 0.3938038 0.34257815] | [0.46118677 0.3074219 0.72077697 0.34101563] | 1H NMR | 500 MHz | CDCl3 | 8.71 (d, J = 9.1 Hz, 1H), 8.65 (d, J = 8.3 Hz, 1H), 7.91 (d, J = 7.8 Hz, 1H), 7.73 (s, 1H), 7.70-7.65 (m, 1H), 7.65-7.53 (m, 5H), 7.53-7.48 (m, 1H), 7.39 (d, J = 2.6 Hz, 1H), 7.35 (dd, J = 9.0, 2.7 Hz, 1H), 3.83 (s, 3H) | null | [('d', ['9.1Hz'], '1H', 8.71, 8.71), ('d', ['8.3Hz'], '1H', 8.65, 8.65), ('d', ['7.8Hz'], '1H', 7.91, 7.91), ('s', [], '1H', 7.73, 7.73), ('m', [], '1H', 7.7, 7.65), ('m', [], '5H', 7.65, 7.53), ('m', [], '1H', 7.53, 7.48), ('d', ['2.6Hz'], '1H', 7.39, 7.39), ('dd', ['9.0Hz', '2.7Hz'], '1H', 7.35, 7.35), ('s', [], '3H'... | 16 | 12 | 16 |
10.1039_c6qo00020g | O(C)c1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.27339817 0.27382814 0.3938038 0.34257815] | [0.46118677 0.3074219 0.72077697 0.34101563] | 13C NMR | 125 MHz | CDCl3 | 158.4, 141.1, 138.4, 132.7, 130.8, 130.3, 130.1, 128.9, 128.6, 128.4, 127.6, 126.9, 126.1, 125.2, 124.7, 122.2, 116.5, 108.1, 55.5 | null | [(158.4, None, None), (141.1, None, None), (138.4, None, None), (132.7, None, None), (130.8, None, None), (130.3, None, None), (130.1, None, None), (128.9, None, None), (128.6, None, None), (128.4, None, None), (127.6, None, None), (126.9, None, None), (126.1, None, None), (125.2, None, None), (124.7, None, None), (122... | 21 | 19 | 19 |
10.1039_c6qo00020g | C(#N)c1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.27533128 0.44140629 0.38855677 0.50859378] | [0.46560533 0.47421877 0.71967234 0.50703129] | 1H NMR | 500 MHz | CDCl3 | 8.81 (d, J = 8.6 Hz, 1H), 8.69 (d, J = 7.4 Hz, 1H), 8.26 (s, 1H), 7.96-7.91 (m, 1H), 7.83 (dd, J = 8.6, 1.5 Hz, 1H), 7.79 (s, 1H), 7.73 (ddd, J = 6.5, 4.4, 1.6 Hz, 2H), 7.58-7.48 (m, 5H) | null | [('d', ['8.6Hz'], '1H', 8.81, 8.81), ('d', ['7.4Hz'], '1H', 8.69, 8.69), ('s', [], '1H', 8.26, 8.26), ('m', [], '1H', 7.96, 7.91), ('dd', ['8.6Hz', '1.5Hz'], '1H', 7.83, 7.83), ('s', [], '1H', 7.79, 7.79), ('ddd', ['6.5Hz', '4.4Hz', '1.6Hz'], '2H', 7.73, 7.73), ('m', [], '5H', 7.58, 7.48)] | 13 | 11 | 13 |
10.1039_c6qo00020g | C(#N)c1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.27533128 0.44140629 0.38855677 0.50859378] | [0.46560533 0.47421877 0.71967234 0.50703129] | 13C NMR | 125 MHz | CDCl3 | 139.4, 138.2, 133.3, 132.7, 132.4, 131.0, 130.1, 129.4, 129.1, 128.9, 128.7, 128.2, 127.9, 127.5, 124.2, 123.2, 119.5, 110.0 | null | [(139.4, None, None), (138.2, None, None), (133.3, None, None), (132.7, None, None), (132.4, None, None), (131.0, None, None), (130.1, None, None), (129.4, None, None), (129.1, None, None), (128.9, None, None), (128.7, None, None), (128.2, None, None), (127.9, None, None), (127.5, None, None), (124.2, None, None), (123... | 21 | 19 | 18 |
10.1039_c6qo00020g | C(F)(F)(F)c1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.26649417 0.60703127 0.38137661 0.67578132] | [0.46173911 0.640625 0.72906176 0.67421876] | 1H NMR | 500 MHz | CDCl3 | 8.87 (d, J = 8.7 Hz, 1H), 8.73 (d, J = 8.0 Hz, 1H), 8.25 (s, 1H), 7.97-7.92 (m, 1H), 7.87 (dd, J = 8.7, 1.6 Hz, 1H), 7.79 (s, 1H), 7.72 (pd, J = 7.0, 1.4 Hz, 2H), 7.59-7.50 (m, 5H) | null | [('d', ['8.7Hz'], '1H', 8.87, 8.87), ('d', ['8.0Hz'], '1H', 8.73, 8.73), ('s', [], '1H', 8.25, 8.25), ('m', [], '1H', 7.97, 7.92), ('dd', ['8.7Hz', '1.6Hz'], '1H', 7.87, 7.87), ('s', [], '1H', 7.79, 7.79), ('pd', ['7.0Hz', '1.4Hz'], '2H', 7.72, 7.72), ('m', [], '5H', 7.59, 7.5)] | 13 | 11 | 13 |
10.1039_c6qo00020g | C(F)(F)(F)c1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.26649417 0.60703127 0.38137661 0.67578132] | [0.46173911 0.640625 0.72906176 0.67421876] | 13C NMR | 126 MHz | CDCl3 | 139.9, 138.8, 132.9, 132.4, 130.7, 130.1, 129.3, 129.0, 129.0, 128.8, 128.1, 128.0, 127.3, 124.4, 124.0, 123.1, 122.5 | null | [(139.9, None, None), (138.8, None, None), (132.9, None, None), (132.4, None, None), (130.7, None, None), (130.1, None, None), (129.3, None, None), (129.0, None, None), (129.0, None, None), (128.8, None, None), (128.1, None, None), (128.0, None, None), (127.3, None, None), (124.4, None, None), (124.0, None, None), (123... | 21 | 19 | 17 |
10.1039_c6qo00020g | C(F)(F)(F)c1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.26649417 0.60703127 0.38137661 0.67578132] | [0.46173911 0.640625 0.72906176 0.67421876] | 19F NMR | 470 MHz | CDCl3 | -61.9 | null | [(-61.9, None, None)] | 3 | 1 | 1 |
10.1039_c6qo00020g | Fc1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.27339817 0.77421878 0.38551901 0.84296879] | [0.09168504 0.84843753 0.90469937 0.89843757] | 1H NMR | 500 MHz | CDCl3 | 8.75 (dd, J = 9.1, 5.6 Hz, 1H), 8.65 (d, J = 8.2 Hz, 1H), 7.91 (dd, J = 7.9, 1.4 Hz, 1H), 7.74 (s, 1H), 7.69 (ddd, J = 8.4, 7.0, 1.5 Hz, 1H), 7.63 (ddd, J = 8.0, 7.0, 1.2 Hz, 1H), 7.59 (dd, J = 10.9, 2.8 Hz, 1H), 7.55 (d, J = 4.5 Hz, 4H), 7.49 (ddd, J = 8.6, 5.2, 4.1 Hz, 1H), 7.42 (ddd, J = 9.1, 7.8, 2.7 Hz, 1H) | null | [('dd', ['9.1Hz', '5.6Hz'], '1H', 8.75, 8.75), ('d', ['8.2Hz'], '1H', 8.65, 8.65), ('dd', ['7.9Hz', '1.4Hz'], '1H', 7.91, 7.91), ('s', [], '1H', 7.74, 7.74), ('ddd', ['8.4Hz', '7.0Hz', '1.5Hz'], '1H', 7.69, 7.69), ('ddd', ['8.0Hz', '7.0Hz', '1.2Hz'], '1H', 7.63, 7.63), ('dd', ['10.9Hz', '2.8Hz'], '1H', 7.59, 7.59), ('d... | 13 | 11 | 13 |
10.1039_c6qo00020g | Fc1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 6 | 6 | [0.27339817 0.77421878 0.38551901 0.84296879] | [0.09168504 0.84843753 0.90469937 0.89843757] | 19F NMR | 470 MHz | CDCl3 | -114.1 | null | [(-114.1, None, None)] | 1 | 1 | 1 |
10.1039_c6qo00020g | Fc1cc(F)c2c(-c3ccccc3)cc3ccccc3c2c1 | 7 | 7 | [0.27560743 0.14746095 0.38938526 0.22871094] | [0.09168504 0.23710939 0.90469937 0.34257815] | 1H NMR | 500 MHz | CDCl3 | 8.57-8.51 (m, 1H), 8.22 (ddd, J = 10.5, 2.5, 1.3 Hz, 1H), 7.92-7.84 (m, 1H), 7.73-7.64 (m, 2H), 7.58 (s, 1H), 7.51-7.41 (m, 5H), 7.03 (ddd, J = 12.2, 8.5, 2.5 Hz, 1H) | null | [('m', [], '1H', 8.57, 8.51), ('ddd', ['10.5Hz', '2.5Hz', '1.3Hz'], '1H', 8.22, 8.22), ('m', [], '1H', 7.92, 7.84), ('m', [], '2H', 7.73, 7.64), ('s', [], '1H', 7.58, 7.58), ('m', [], '5H', 7.51, 7.41), ('ddd', ['12.2Hz', '8.5Hz', '2.5Hz'], '1H', 7.03, 7.03)] | 12 | 10 | 12 |
10.1039_c6qo00020g | Fc1cc(F)c2c(-c3ccccc3)cc3ccccc3c2c1 | 7 | 7 | [0.27560743 0.14746095 0.38938526 0.22871094] | [0.09168504 0.23710939 0.90469937 0.34257815] | 13C NMR | 125 MHz | CDCl3 | 161.9, 161.8, 161.6, 161.5, 160.0, 159.9, 159.5, 159.4, 143.0, 135.0, 134.0, 131.9, 129.5, 128.9, 128.8, 128.7, 128.3, 127.7, 127.3, 127.1, 123.2, 117.6, 117.5, 104.5, 104.4, 103.4, 103.2, 103.0 | null | [(161.9, None, None), (161.8, None, None), (161.6, None, None), (161.5, None, None), (160.0, None, None), (159.9, None, None), (159.5, None, None), (159.4, None, None), (143.0, None, None), (135.0, None, None), (134.0, None, None), (131.9, None, None), (129.5, None, None), (128.9, None, None), (128.8, None, None), (128... | 20 | 18 | 28 |
10.1039_c6qo00020g | Fc1cc(F)c2c(-c3ccccc3)cc3ccccc3c2c1 | 7 | 7 | [0.27560743 0.14746095 0.38938526 0.22871094] | [0.09168504 0.23710939 0.90469937 0.34257815] | 19F NMR | 470 MHz | CDCl3 | -99.9,-99.9,-111.2,-111.2 | null | [(-99.9, None, None), (-99.9, None, None), (-111.2, None, None), (-111.2, None, None)] | 2 | 2 | 4 |
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