Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_ejoc.202100535 | c1ccc([Si]2(C)CCCc3ccccc3-c3ccccc32)cc1 | 7 | 7 | [0.09596552 0.09340821 0.22382747 0.16718751] | [0.23860203 0.08808594 0.90801331 0.20000001] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.50 (m, 2H), 7.42-7.31 (m, 5H), 7.28-7.20 (m, 4H), 7.16-7.11 (m, 2H), 2.73 (dt, J = 13.2, 4.0 Hz, 1H), 2.49 (td, J = 13.1, 12.7, 3.3 Hz, 1H), 2.31-2.15 (m, 1H), 1.83 (ddq, J = 14.2, 9.1, 5.5, 4.6 Hz, 1H), 0.97 (ddt, J = 12.3, 9.0, 4.5 Hz, 1H), 0.85-0.70 (m, 1H),-0.20 (s, 3H) | null | [('m', [], '2H', 7.58, 7.5), ('m', [], '5H', 7.42, 7.31), ('m', [], '4H', 7.28, 7.2), ('m', [], '2H', 7.16, 7.11), ('dt', ['13.2Hz', '4.0Hz'], '1H', 2.73, 2.73), ('td', ['13.1Hz', '12.7Hz', '3.3Hz'], '1H', 2.49, 2.49), ('m', [], '1H', 2.31, 2.15), ('ddq', ['14.2Hz', '9.1Hz', '5.5Hz', '4.6Hz'], '1H', 1.83, 1.83), ('ddt'... | 22 | 15 | 22 |
10.1002_ejoc.202100535 | c1ccc([Si]2(C)CCCc3ccccc3-c3ccccc32)cc1 | 7 | 7 | [0.09596552 0.09340821 0.22382747 0.16718751] | [0.23860203 0.08808594 0.90801331 0.20000001] | 13C NMR | 101 MHz | CDCl3 | 148.0, 143.6, 140.8, 138.9, 138.6, 135.4, 134.7, 130.2, 130.1, 129.8, 129.2, 129.1, 128.1, 128.0, 126.1, 125.7, 32.1, 26.0, 13.9,-3.7 | null | [(148.0, None, None), (143.6, None, None), (140.8, None, None), (138.9, None, None), (138.6, None, None), (135.4, None, None), (134.7, None, None), (130.2, None, None), (130.1, None, None), (129.8, None, None), (129.2, None, None), (129.1, None, None), (128.1, None, None), (128.0, None, None), (126.1, None, None), (125... | 22 | 20 | 20 |
10.1002_ejoc.202100535 | C[Si]1(C)CCCc2ccc(Cl)cc2-c2cc(Cl)ccc21 | 9 | 9 | [0.09258256 0.2185547 0.22396556 0.31035159] | [0.23970666 0.21367189 0.90801331 0.32695315] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 8.0 Hz, 1H), 7.32 (ddd, J = 8.4, 5.2, 2.2 Hz, 2H), 7.24-7.15 (m, 3H), 2.65 (ddd, J = 13.4, 5.6, 3.3 Hz, 1H), 2.29-2.13 (m, 2H), 1.76-1.64 (m, 1H), 0.67-0.55 (m, 2H), 0.29 (s, 3H),-0.45 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.48, 7.48), ('ddd', ['8.4Hz', '5.2Hz', '2.2Hz'], '2H', 7.32, 7.32), ('m', [], '3H', 7.24, 7.15), ('ddd', ['13.4Hz', '5.6Hz', '3.3Hz'], '1H', 2.65, 2.65), ('m', [], '2H', 2.29, 2.13), ('m', [], '1H', 1.76, 1.64), ('m', [], '2H', 0.67, 0.55), ('s', [], '3H', 0.29, 0.29), ('s', [], '3H', -0.45, -0... | 18 | 10 | 18 |
10.1002_ejoc.202100535 | C[Si]1(C)CCCc2ccc(Cl)cc2-c2cc(Cl)ccc21 | 9 | 9 | [0.09258256 0.2185547 0.22396556 0.31035159] | [0.23970666 0.21367189 0.90801331 0.32695315] | 13C NMR | 101 MHz | CDCl3 | 147.8, 143.8, 139.6, 135.2, 135.0, 131.4, 131.2, 129.7, 129.4, 128.5, 126.8, 31.6, 26.0, 15.1,-1.6,-2.6 | null | [(147.8, None, None), (143.8, None, None), (139.6, None, None), (135.2, None, None), (135.0, None, None), (131.4, None, None), (131.2, None, None), (129.7, None, None), (129.4, None, None), (128.5, None, None), (126.8, None, None), (31.6, None, None), (26.0, None, None), (15.1, None, None), (-1.6, None, None), (-2.6, N... | 17 | 16 | 16 |
10.1002_ejoc.202100535 | C(c1ccc2c(c1)-c1cc(C(F)(F)F)ccc1[Si](C)(C)CCC2)(F)(F)F | 9 | 9 | [0.0926516 0.51484379 0.23459772 0.60859379] | [0.2518577 0.51171879 0.90801331 0.62421879] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 7.8 Hz, 1H), 7.62 (dt, J = 7.9, 2.0 Hz, 2H), 7.47 (t, J = 2.6 Hz, 2H), 7.40 (d, J = 8.1 Hz, 1H), 2.81-2.70 (m, 1H), 2.36-2.19 (m, 2H), 1.77 (dddd, J = 20.8, 12.4, 5.7, 2.9 Hz, 1H), 0.74-0.57 (m, 2H), 0.34 (s, 3H),-0.47 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.71, 7.71), ('dt', ['7.9Hz', '2.0Hz'], '2H', 7.62, 7.62), ('t', ['2.6Hz'], '2H', 7.47, 7.47), ('d', ['8.1Hz'], '1H', 7.4, 7.4), ('m', [], '1H', 2.81, 2.7), ('m', [], '2H', 2.36, 2.19), ('dddd', ['20.8Hz', '12.4Hz', '5.7Hz', '2.9Hz'], '1H', 1.77, 1.77), ('m', [], '2H', 0.74, 0.57), ('s', [], '3H... | 18 | 10 | 18 |
10.1002_ejoc.202100535 | C(c1ccc2c(c1)-c1cc(C(F)(F)F)ccc1[Si](C)(C)CCC2)(F)(F)F | 9 | 9 | [0.0926516 0.51484379 0.23459772 0.60859379] | [0.2518577 0.51171879 0.90801331 0.62421879] | 13C NMR | 101 MHz | CDCl3 | 146.6, 145.4, 145.2, 142.8, 134.2, 131.4 (q, J = 32.4 Hz), 130.6, 128.4 (q, J = 32.6 Hz), 126.7 (q, J = 3.9 Hz), 126.1 (q, J = 3.4 Hz), 125.2 (q, J = 3.5 Hz), 124.2 (d, J = 271.9 Hz), 124.3 (d, J = 271.9 Hz), 123.4 (q, J = 3.3 Hz), 32.2, 25.8, 15.00,-1.7,-2.9 | null | [(146.6, None, None), (145.4, None, None), (145.2, None, None), (142.8, None, None), (134.2, None, None), (131.4, 'q', 32.4), (130.6, None, None), (128.4, 'q', 32.6), (126.7, 'q', 3.9), (126.1, 'q', 3.4), (125.2, 'q', 3.5), (124.2, 'd', 271.9), (124.3, 'd', 271.9), (123.4, 'q', 3.3), (32.2, None, None), (25.8, None, No... | 19 | 18 | 19 |
10.1002_ejoc.202100535 | C(c1ccc2c(c1)-c1cc(C(F)(F)F)ccc1[Si](C)(C)CCC2)(F)(F)F | 9 | 9 | [0.0926516 0.51484379 0.23459772 0.60859379] | [0.2518577 0.51171879 0.90801331 0.62421879] | 19F NMR | 376 MHz | CDCl3 | -62.2,-62.8 | null | [(-62.2, None, None), (-62.8, None, None)] | 6 | 2 | 2 |
10.1002_ejoc.202100535 | CC(C)(C)c1ccc2c(c1)CCC[Si](C)(C)c1cc(C(C)(C)C)ccc1-2 | 10 | 10 | [0.09251352 0.0940918 0.29052007 0.16445314] | [0.30432805 0.08808594 0.90856554 0.18046876] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 2.2 Hz, 1H), 7.33 (dd, J = 8.0, 2.2 Hz, 1H), 7.18 (t, J = 1.2 Hz, 1H), 7.14 (dd, J = 8.0, 2.1 Hz, 1H), 7.11 (d, J = 8.1 Hz, 1H), 7.06 (d, J = 8.0 Hz, 1H), 2.58 (ddd, J = 13.2, 5.7, 3.0 Hz, 1H), 2.27 (ddd, J = 13.2, 11.9, 2.8 Hz, 1H), 2.19-2.07 (m, 1H), 1.74-1.60 (m, 1H), 1.30 (s, 9H), 1.29 (s, 9H), 0.62-0.... | null | [('d', ['2.2Hz'], '1H', 7.5, 7.5), ('dd', ['8.0Hz', '2.2Hz'], '1H', 7.33, 7.33), ('t', ['1.2Hz'], '1H', 7.18, 7.18), ('dd', ['8.0Hz', '2.1Hz'], '1H', 7.14, 7.14), ('d', ['8.1Hz'], '1H', 7.11, 7.11), ('d', ['8.0Hz'], '1H', 7.06, 7.06), ('ddd', ['13.2Hz', '5.7Hz', '3.0Hz'], '1H', 2.58, 2.58), ('ddd', ['13.2Hz', '11.9Hz',... | 36 | 12 | 36 |
10.1002_ejoc.202100535 | CC(C)(C)c1ccc2c(c1)CCC[Si](C)(C)c1cc(C(C)(C)C)ccc1-2 | 10 | 10 | [0.09251352 0.0940918 0.29052007 0.16445314] | [0.30432805 0.08808594 0.90856554 0.18046876] | 13C NMR | 101 MHz | CDCl3 | 150.7, 148.2, 144.7, 140.7, 140.5, 139.7, 130.2, 129.8, 129.6, 126.4, 125.9, 122.5, 34.7, 34.6, 32.5, 31.6, 31.6, 26.5, 15.5,-1.3,-2.7 | null | [(150.7, None, None), (148.2, None, None), (144.7, None, None), (140.7, None, None), (140.5, None, None), (139.7, None, None), (130.2, None, None), (129.8, None, None), (129.6, None, None), (126.4, None, None), (125.9, None, None), (122.5, None, None), (34.7, None, None), (34.6, None, None), (32.5, None, None), (31.6, ... | 25 | 20 | 21 |
10.1002_ejoc.202100535 | C[Si]1(C)CCCc2cc(F)ccc2-c2ccc(F)cc21 | 10 | 10 | [0.09175408 0.41875003 0.26677032 0.48906253] | [0.27974982 0.41015629 0.90911788 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 7.13-7.06 (m, 1H), 7.00 (td, J = 8.4, 5.6 Hz, 2H), 6.91 (td, J = 8.4, 2.8 Hz, 1H), 6.84-6.72 (m, 2H), 2.50 (ddd, J = 13.3, 5.8, 3.2 Hz, 1H), 2.18-2.00 (m, 2H), 1.66-1.52 (m, 1H), 0.56-0.44 (m, 2H), 0.15 (s, 3H),-0.61 (s, 3H) | null | [('m', [], '1H', 7.13, 7.06), ('td', ['8.4Hz', '5.6Hz'], '2H', 7.0, 7.0), ('td', ['8.4Hz', '2.8Hz'], '1H', 6.91, 6.91), ('m', [], '2H', 6.84, 6.72), ('ddd', ['13.3Hz', '5.8Hz', '3.2Hz'], '1H', 2.5, 2.5), ('m', [], '2H', 2.18, 2.0), ('m', [], '1H', 1.66, 1.52), ('m', [], '2H', 0.56, 0.44), ('s', [], '3H', 0.15, 0.15), (... | 18 | 10 | 18 |
10.1002_ejoc.202100535 | C[Si]1(C)CCCc2cc(F)ccc2-c2ccc(F)cc21 | 10 | 10 | [0.09175408 0.41875003 0.26677032 0.48906253] | [0.27974982 0.41015629 0.90911788 0.52421878] | 13C NMR | 101 MHz | CDCl3 | 162.8 (d, J = 246.1 Hz), 162.0 (d, J = 248.0 Hz), 143.53, 143.52 (d, J = 6.7 Hz), 142.4 (d, J = 3.4 Hz), 138.7 (d, J = 2.8 Hz), 131.6 (dd, J = 10.6, 7.5 Hz), 119.8 (d, J = 19.2 Hz), 116.0 (d, J = 20.4 Hz), 115.7 (d, J = 20.9 Hz), 112.9 (d, J = 21.1 Hz), 32.4, 26.0, 15.2,-1.6 | null | [(162.8, 'd', 246.1), (162.0, 'd', 248.0), (143.53, None, None), (143.52, 'd', 6.7), (142.4, 'd', 3.4), (138.7, 'd', 2.8), (131.6, 'dd', [10.6, 7.5]), (119.8, 'd', 19.2), (116.0, 'd', 20.4), (115.7, 'd', 20.9), (112.9, 'd', 21.1), (32.4, None, None), (26.0, None, None), (15.2, None, None), (-1.6, None, None)] | 17 | 16 | 15 |
10.1002_ejoc.202100535 | C[Si]1(C)CCCc2cc(F)ccc2-c2ccc(F)cc21 | 10 | 10 | [0.09175408 0.41875003 0.26677032 0.48906253] | [0.27974982 0.41015629 0.90911788 0.52421878] | 19F NMR | 376 MHz | CDCl3 | -115.4,-117.1 | null | [(-115.4, None, None), (-117.1, None, None)] | 2 | 2 | 2 |
10.1002_ejoc.202100535 | C[Si]1(C)CCCc2cc(Cl)ccc2-c2ccc(Cl)cc21 | 10 | 10 | [0.0919612 0.76171882 0.28057831 0.83203132] | [0.29521478 0.75781257 0.90911788 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 2.3 Hz, 1H), 7.36 (dd, J = 8.1, 2.3 Hz, 1H), 7.25 (d, J = 2.2 Hz, 1H), 7.19 (dd, J = 8.2, 2.2 Hz, 1H), 7.11 (dd, J = 8.2, 5.6 Hz, 2H), 2.65 (ddd, J = 13.3, 5.6, 3.3 Hz, 1H), 2.31-2.13 (m, 2H), 1.81-1.66 (m, 1H), 0.70-0.55 (m, 2H), 0.31 (s, 3H),-0.45 (s, 3H) | null | [('d', ['2.3Hz'], '1H', 7.5, 7.5), ('dd', ['8.1Hz', '2.3Hz'], '1H', 7.36, 7.36), ('d', ['2.2Hz'], '1H', 7.25, 7.25), ('dd', ['8.2Hz', '2.2Hz'], '1H', 7.19, 7.19), ('dd', ['8.2Hz', '5.6Hz'], '2H', 7.11, 7.11), ('ddd', ['13.3Hz', '5.6Hz', '3.3Hz'], '1H', 2.65, 2.65), ('m', [], '2H', 2.31, 2.13), ('m', [], '1H', 1.81, 1.6... | 18 | 10 | 18 |
10.1002_ejoc.202100535 | C[Si]1(C)CCCc2cc(Cl)ccc2-c2ccc(Cl)cc21 | 10 | 10 | [0.0919612 0.76171882 0.28057831 0.83203132] | [0.29521478 0.75781257 0.90911788 0.86718757] | 13C NMR | 101 MHz | CDCl3 | 144.6, 143.0, 143.0, 141.0, 133.9, 133.3, 133.3, 131.3, 131.2, 129.7, 129.0, 126.0, 32.2, 25.8, 15.1,-1.6,-2.7 | null | [(144.6, None, None), (143.0, None, None), (143.0, None, None), (141.0, None, None), (133.9, None, None), (133.3, None, None), (133.3, None, None), (131.3, None, None), (131.2, None, None), (129.7, None, None), (129.0, None, None), (126.0, None, None), (32.2, None, None), (25.8, None, None), (15.1, None, None), (-1.6, ... | 17 | 16 | 17 |
10.1002_ejoc.202100535 | C(c1ccc2c(c1)CCC[Si](C)(C)c1cc(C(F)(F)F)ccc1-2)(F)(F)F | 11 | 11 | [0.09223736 0.29375001 0.30349957 0.36445313] | [0.32144995 0.28769533 0.90801331 0.37363283] | 1H NMR | 400 MHz | CDCl3 | 7.81 (q, J = 0.9 Hz, 1H), 7.67 (ddd, J = 7.9, 2.0, 0.8 Hz, 1H), 7.55 (t, J = 1.2 Hz, 1H), 7.50 (dd, J = 8.0, 1.9 Hz, 1H), 7.35-7.28 (m, 2H), 2.76 (ddd, J = 13.7, 5.8, 3.0 Hz, 1H), 2.37-2.20 (m, 2H), 1.85-1.70 (m, 1H), 0.75-0.58 (m, 2H), 0.36 (s, 3H),-0.48 (s, 3H) | null | [('q', ['0.9Hz'], '1H', 7.81, 7.81), ('ddd', ['7.9Hz', '2.0Hz', '0.8Hz'], '1H', 7.67, 7.67), ('t', ['1.2Hz'], '1H', 7.55, 7.55), ('dd', ['8.0Hz', '1.9Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.35, 7.28), ('ddd', ['13.7Hz', '5.8Hz', '3.0Hz'], '1H', 2.76, 2.76), ('m', [], '2H', 2.37, 2.2), ('m', [], '1H', 1.85, 1.7), ('m',... | 18 | 10 | 18 |
10.1002_ejoc.202100535 | C(c1ccc2c(c1)CCC[Si](C)(C)c1cc(C(F)(F)F)ccc1-2)(F)(F)F | 11 | 11 | [0.09223736 0.29375001 0.30349957 0.36445313] | [0.32144995 0.28769533 0.90801331 0.37363283] | 19F NMR | 376 MHz | CDCl3 | -62.36,-62.41 | null | [(-62.36, None, None), (-62.41, None, None)] | 6 | 2 | 2 |
10.1002_ejoc.202100535 | O(c1ccc2c(c1)CCC[Si](C)(C)c1cc(OC(F)(F)F)ccc1-2)C(F)(F)F | 11 | 11 | [0.09223736 0.66875003 0.32918243 0.73906253] | [0.33912419 0.66015625 0.90911788 0.75703129] | 1H NMR | 400 MHz | CDCl3 | 7.37 (dt, J = 2.1, 1.0 Hz, 1H), 7.25-7.17 (m, 3H), 7.14-7.05 (m, 2H), 2.69 (ddd, J = 13.7, 6.0, 3.0 Hz, 1H), 2.33-2.18 (m, 2H), 1.74 (m, 1H), 0.74-0.58 (m, 2H), 0.31 (s, 3H),-0.48 (s, 3H) | null | [('dt', ['2.1Hz', '1.0Hz'], '1H', 7.37, 7.37), ('m', [], '3H', 7.25, 7.17), ('m', [], '2H', 7.14, 7.05), ('ddd', ['13.7Hz', '6.0Hz', '3.0Hz'], '1H', 2.69, 2.69), ('m', [], '2H', 2.33, 2.18), ('m', [], '1H', 1.74, 1.74), ('m', [], '2H', 0.74, 0.58), ('s', [], '3H', 0.31, 0.31), ('s', [], '3H', -0.48, -0.48)] | 18 | 10 | 18 |
10.1002_ejoc.202100535 | O(c1ccc2c(c1)CCC[Si](C)(C)c1cc(OC(F)(F)F)ccc1-2)C(F)(F)F | 11 | 11 | [0.09223736 0.66875003 0.32918243 0.73906253] | [0.33912419 0.66015625 0.90911788 0.75703129] | 13C NMR | 101 MHz | CDCl3 | 149.4 (q, J = 1.6 Hz), 148.5 (q, J = 1.5 Hz), 144.7, 143.4, 143.3, 141.0, 131.3, 131.3, 125.7, 122.0, 121.2, 120.73 (q, J = 257.0 Hz), 120.69 (q, J = 257.1 Hz), 118.3, 32.4, 26.0, 15.1,-1.7,-3.1 | null | [(149.4, 'q', 1.6), (148.5, 'q', 1.5), (144.7, None, None), (143.4, None, None), (143.3, None, None), (141.0, None, None), (131.3, None, None), (131.3, None, None), (125.7, None, None), (122.0, None, None), (121.2, None, None), (120.73, 'q', 257.0), (120.69, 'q', 257.1), (118.3, None, None), (32.4, None, None), (26.0, ... | 19 | 18 | 19 |
10.1002_ejoc.202100535 | O(c1ccc2c(c1)CCC[Si](C)(C)c1cc(OC(F)(F)F)ccc1-2)C(F)(F)F | 11 | 11 | [0.09223736 0.66875003 0.32918243 0.73906253] | [0.33912419 0.66015625 0.90911788 0.75703129] | 19F NMR | 376 MHz | CDCl3 | -57.6,-57.8 | null | [(-57.6, None, None), (-57.8, None, None)] | 6 | 2 | 2 |
10.1002_ejoc.202100535 | O(c1cc2c(cc1OC)-c1cc(OC)c(OC)cc1[Si](C)(C)CCC2)C | 12 | 12 | [0.0919612 0.56601565 0.31675524 0.65742192] | [0.333601 0.56093751 0.90801331 0.67343756] | 1H NMR | 400 MHz | CDCl3 | 7.03 (s, 1H), 6.80 (s, 1H), 6.73 (s, 1H), 6.71 (s, 1H), 3.94 (s, 3H), 3.92 (s, 3H), 3.89 (s, 3H), 3.86 (s, 3H), 2.61 (ddd, J = 13.4, 6.0, 2.8 Hz, 1H), 2.31-2.12 (m, 2H), 1.70 (dddd, J = 13.7, 11.2, 6.5, 2.2 Hz, 1H), 0.66-0.54 (m, 2H), 0.28 (s, 3H),-0.48 (s, 3H) | null | [('s', [], '1H', 7.03, 7.03), ('s', [], '1H', 6.8, 6.8), ('s', [], '1H', 6.73, 6.73), ('s', [], '1H', 6.71, 6.71), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.86, 3.86), ('ddd', ['13.4Hz', '6.0Hz', '2.8Hz'], '1H', 2.61, 2.61), ('m', [], '2H', 2.31, 2.12), ('d... | 28 | 12 | 28 |
10.1002_ejoc.202100535 | O(c1cc2c(cc1OC)-c1cc(OC)c(OC)cc1[Si](C)(C)CCC2)C | 12 | 12 | [0.0919612 0.56601565 0.31675524 0.65742192] | [0.333601 0.56093751 0.90801331 0.67343756] | 13C NMR | 101 MHz | CDCl3 | 149.4, 149.0, 147.4, 146.7, 140.8, 135.6, 133.4, 131.6, 116.0, 113.4, 112.8, 112.2 56.2, 56.1, 55.9, 32.1, 26.2, 15.5,-1.2,-2.8 | null | [(149.4, None, None), (112.2, None, None), (149.0, None, None), (147.4, None, None), (146.7, None, None), (140.8, None, None), (135.6, None, None), (133.4, None, None), (131.6, None, None), (116.0, None, None), (113.4, None, None), (112.8, None, None), (56.2, None, None), (56.1, None, None), (55.9, None, None), (32.1, ... | 21 | 20 | 20 |
10.1002_ejoc.202100535 | Cc1cc2c(cc1C)-c1cc(C)c(C)cc1[Si](C)(C)CCC2 | 13 | 13 | [0.09223736 0.09453125 0.29190087 0.18671876] | [0.30847045 0.08823243 0.90911788 0.20000001] | 1H NMR | 400 MHz | CDCl3 | 7.31 (s, 1H), 7.04 (s, 1H), 7.00 (s, 1H), 6.99 (s, 1H), 2.62 (ddd, J = 13.2, 5.4, 3.3 Hz, 1H), 2.30 (m, 13H), 2.22-2.09 (m, 1H), 1.74 (dddt, J = 16.2, 13.6, 7.4, 3.6 Hz, 1H), 0.60 (t, J = 6.8 Hz, 2H), 0.29 (s, 3H),-0.45 (s, 3H) | null | [('s', [], '1H', 7.31, 7.31), ('s', [], '1H', 7.04, 7.04), ('s', [], '1H', 7.0, 7.0), ('s', [], '1H', 6.99, 6.99), ('ddd', ['13.2Hz', '5.4Hz', '3.3Hz'], '1H', 2.62, 2.62), ('m', [], '13H', 2.3, 2.3), ('m', [], '1H', 2.22, 2.09), ('dddt', ['16.2Hz', '13.6Hz', '7.4Hz', '3.6Hz'], '1H', 1.74, 1.74), ('t', ['6.8Hz'], '2H', ... | 28 | 12 | 28 |
10.1002_ejoc.202100535 | Cc1cc2c(cc1C)-c1cc(C)c(C)cc1[Si](C)(C)CCC2 | 13 | 13 | [0.09223736 0.09453125 0.29190087 0.18671876] | [0.30847045 0.08823243 0.90911788 0.20000001] | 13C NMR | 101 MHz | CDCl3 | 145.3, 141.1, 138.1, 137.4, 135.9, 134.9, 134.1, 133.6, 131.6, 131.2, 130.8, 31.8, 26.2, 19.8, 19.6, 19.6, 19.5, 15.4,-1.4,-2.2 | null | [(145.3, None, None), (141.1, None, None), (138.1, None, None), (137.4, None, None), (135.9, None, None), (134.9, None, None), (134.1, None, None), (133.6, None, None), (131.6, None, None), (131.2, None, None), (130.8, None, None), (31.8, None, None), (26.2, None, None), (19.8, None, None), (19.6, None, None), (19.6, N... | 21 | 20 | 20 |
10.1002_ejoc.202100535 | CC1(C)C[Si](C)(C)CCCc2ccccc21 | 14 | 14 | [0.09030424 0.14746095 0.23059338 0.20898439] | [0.13807988 0.14101563 0.90801331 0.22968751] | 1H NMR | 400 MHz | CDCl3 | 7.39 (dd, J = 7.5, 1.6 Hz, 1H), 7.19-7.03 (m, 3H), 3.32 (dt, J = 13.7, 9.3 Hz, 1H), 2.73 (dt, J = 13.9, 4.5 Hz, 1H), 1.91 (tt, J = 8.8, 4.6 Hz, 2H), 1.68 (s, 1H), 1.51 (s, 3H), 1.35 (s, 3H), 1.04 (d, J = 15.6 Hz, 1H), 0.35 (dt, J = 14.8, 4.0 Hz, 1H),-0.07 (s, 4H),-0.21 (s, 3H) | null | [('dd', ['7.5Hz', '1.6Hz'], '1H', 7.39, 7.39), ('m', [], '3H', 7.19, 7.03), ('dt', ['13.7Hz', '9.3Hz'], '1H', 3.32, 3.32), ('dt', ['13.9Hz', '4.5Hz'], '1H', 2.73, 2.73), ('tt', ['8.8Hz', '4.6Hz'], '2H', 1.91, 1.91), ('s', [], '1H', 1.68, 1.68), ('s', [], '3H', 1.51, 1.51), ('s', [], '3H', 1.35, 1.35), ('d', ['15.6Hz'],... | 24 | 10 | 24 |
10.1002_ejoc.202100535 | CC1(C)C[Si](C)(C)CCCc2ccccc21 | 14 | 14 | [0.09030424 0.14746095 0.23059338 0.20898439] | [0.13807988 0.14101563 0.90801331 0.22968751] | 13C NMR | 101 MHz | CDCl3 | 148.8, 140.4, 131.6, 126.3, 126.3, 125.6, 38.2, 37.4, 35.2, 34.8, 32.6, 24.3, 11.7,-0.7,-1.6 | null | [(148.8, None, None), (140.4, None, None), (131.6, None, None), (126.3, None, None), (126.3, None, None), (125.6, None, None), (38.2, None, None), (37.4, None, None), (35.2, None, None), (34.8, None, None), (32.6, None, None), (24.3, None, None), (11.7, None, None), (-0.7, None, None), (-1.6, None, None)] | 15 | 13 | 15 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2ccccc2)cc1 | 6 | 6 | [0.12309284 0.18955079 0.32681529 0.26367189] | [0.11525736 0.30156251 0.88970598 0.45859377] | 1H NMR | 600 MHz | CDCl3 | 3.83 (s, 3H), 6.97 (d, 2H, J = 4.2 Hz), 7.40 (d, 2H, J = 9.0 Hz), 7.47 (t, 2H, J = 7.8 Hz), 7.58 (t, 1H, J = 7.2 Hz), 8.00 (d, 2H, J = 9.0 Hz) | null | [('s', [], '3H', 3.83, 3.83), ('d', ['4.2Hz'], '2H', 6.97, 6.97), ('d', ['9.0Hz'], '2H', 7.4, 7.4), ('t', ['7.8Hz'], '2H', 7.47, 7.47), ('t', ['7.2Hz'], '1H', 7.58, 7.58), ('d', ['9.0Hz'], '2H', 8.0, 8.0)] | 12 | 6 | 12 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2ccccc2)cc1 | 6 | 6 | [0.12309284 0.18955079 0.32681529 0.26367189] | [0.11525736 0.30156251 0.88970598 0.45859377] | 13C NMR | 150 MHz | CDCl3 | 55.6, 115.2,118.1, 127.7, 128.9, 132.9, 133.8, 136.8, 161.0, 191.3 | null | [(55.6, None, None), (115.2, None, None), (118.1, None, None), (127.7, None, None), (128.9, None, None), (132.9, None, None), (133.8, None, None), (136.8, None, None), (161.0, None, None), (191.3, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2cccc(C)c2)cc1 | 6 | 6 | [0.12233456 0.54531252 0.37104782 0.62187503] | [0.11500461 0.65937505 0.88970598 0.81718753] | 1H NMR | 600 MHz | CDCl3 | 2.42 (s, 3H), 3.83 (s, 3H), 6.98 (d, 2H, J = 4.8 Hz), 7.35 (t, 1H, J = 7.8 Hz), 7.39-7.42 (m, 3H), 7.82 (d, 2H, J = 7.2 Hz) | null | [('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 3.83, 3.83), ('d', ['4.8Hz'], '2H', 6.98, 6.98), ('t', ['7.8Hz'], '1H', 7.35, 7.35), ('m', [], '3H', 7.42, 7.39), ('d', ['7.2Hz'], '2H', 7.82, 7.82)] | 14 | 8 | 14 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2cccc(C)c2)cc1 | 6 | 6 | [0.12233456 0.54531252 0.37104782 0.62187503] | [0.11500461 0.65937505 0.88970598 0.81718753] | 13C NMR | 150 MHz | CDCl3 | 21.5, 55.5, 115.1, 118.2, 124.8, 128.1, 128.8, 134.5, 136.8, 136.9, 138.8, 160.9, 191.3 | null | [(21.5, None, None), (55.5, None, None), (115.1, None, None), (118.2, None, None), (124.8, None, None), (128.1, None, None), (128.8, None, None), (134.5, None, None), (136.8, None, None), (136.9, None, None), (138.8, None, None), (160.9, None, None), (191.3, None, None)] | 15 | 13 | 13 |
10.1002_adsc.201400360 | O(c1ccc(SC(=O)c2ccc(C)cc2)cc1)C | 7 | 7 | [0.1227137 0.14414063 0.37155333 0.22324219] | [0.11475184 0.26054689 0.88920045 0.41835939] | 1H NMR | 600 MHz | CDCl3 | 2.42 (s, 3H), 3.84 (s, 3H), 6.98 (d, 2H, J = 9.0 Hz), 7.26 (d, 2H, J = 7.8 Hz), 7.41 (d, 2H, J = 7.8 Hz), 7.92 (d, 2H, J = 6.6 Hz) | null | [('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 3.84, 3.84), ('d', ['9.0Hz'], '2H', 6.98, 6.98), ('d', ['7.8Hz'], '2H', 7.26, 7.26), ('d', ['7.8Hz'], '2H', 7.41, 7.41), ('d', ['6.6Hz'], '2H', 7.92, 7.92)] | 14 | 6 | 14 |
10.1002_adsc.201400360 | O(c1ccc(SC(=O)c2ccc(C)cc2)cc1)C | 7 | 7 | [0.1227137 0.14414063 0.37155333 0.22324219] | [0.11475184 0.26054689 0.88920045 0.41835939] | 13C NMR | 150 MHz | CDCl3 | 21.9, 55.5, 115.1, 118.3, 127.7, 129.5, 134.3, 136.8, 144.6, 160.9, 190.7 | null | [(21.9, None, None), (55.5, None, None), (115.1, None, None), (118.3, None, None), (127.7, None, None), (129.5, None, None), (134.3, None, None), (136.8, None, None), (144.6, None, None), (160.9, None, None), (190.7, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201400360 | O(c1ccc(SC(=O)c2ccc(OC)cc2)cc1)C | 7 | 7 | [0.12385112 0.50078128 0.38368569 0.57968752] | [0.11525736 0.61718754 0.88970598 0.77500006] | 1H NMR | 600 MHz | CDCl3 | 3.84 (s, 3H), 3.87 (s, 3H), 6.95 (d, 2H, J = 8.4 Hz), 6.98 (d, 2H, J = 9.0 Hz), 7.42 (d, 2H, J = 8.4 Hz), 8.01 (d, 2H, J = 9.0 Hz) | null | [('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.87, 3.87), ('d', ['8.4Hz'], '2H', 6.95, 6.95), ('d', ['9.0Hz'], '2H', 6.98, 6.98), ('d', ['8.4Hz'], '2H', 7.42, 7.42), ('d', ['9.0Hz'], '2H', 8.01, 8.01)] | 14 | 6 | 14 |
10.1002_adsc.201400360 | O(c1ccc(SC(=O)c2ccc(OC)cc2)cc1)C | 7 | 7 | [0.12385112 0.50078128 0.38368569 0.57968752] | [0.11525736 0.61718754 0.88970598 0.77500006] | 13C NMR | 150 MHz | CDCl3 | 55.5, 55.7, 114.1, 115.1, 118.4, 129.6, 129.8, 136.9, 160.9, 164.1, 189.7 | null | [(55.5, None, None), (55.7, None, None), (114.1, None, None), (115.1, None, None), (118.4, None, None), (129.6, None, None), (129.8, None, None), (136.9, None, None), (160.9, None, None), (164.1, None, None), (189.7, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2cc(C)cc(C)c2)cc1 | 8 | 8 | [0.12473576 0.14433595 0.37054229 0.24062502] | [0.11525736 0.27929689 0.88970598 0.43632816] | 1H NMR | 600 MHz | CDCl3 | 2.39 (s, 6H), 3.85 (s, 3H), 6.99 (d, 2H, J = 8.4 Hz), 7.23 (s, 1H), 7.42 (d, 2H, J = 8.4 Hz), 7.64 (s, 2H) | null | [('s', [], '6H', 2.39, 2.39), ('s', [], '3H', 3.85, 3.85), ('d', ['8.4Hz'], '2H', 6.99, 6.99), ('s', [], '1H', 7.23, 7.23), ('d', ['8.4Hz'], '2H', 7.42, 7.42), ('s', [], '2H', 7.64, 7.64)] | 16 | 6 | 16 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2cc(C)cc(C)c2)cc1 | 8 | 8 | [0.12473576 0.14433595 0.37054229 0.24062502] | [0.11525736 0.27929689 0.88970598 0.43632816] | 13C NMR | 150 MHz | CDCl3 | 21.4, 55.5, 115.1, 118.3, 125.3, 135.4, 136.7, 136.9, 138.6, 160.9, 191.3 | null | [(21.4, None, None), (55.5, None, None), (115.1, None, None), (118.3, None, None), (125.3, None, None), (135.4, None, None), (136.7, None, None), (136.9, None, None), (138.6, None, None), (160.9, None, None), (191.3, None, None)] | 16 | 11 | 11 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2ccc(Cl)cc2)cc1 | 8 | 8 | [0.12258733 0.51953129 0.35588238 0.59921877] | [0.11475184 0.63671879 0.89021142 0.79453131] | 1H NMR | 600 MHz | CDCl3 | 3.78 (s, 3H), 6.98 (d, 2H, J = 8.4 Hz), 7.39 (d, 2H, J = 9.0 Hz), 7.43 (d, 2H, J = 8.4 Hz), 7.94 (d, 2H, J = 8.4 Hz) | null | [('s', [], '3H', 3.78, 3.78), ('d', ['8.4Hz'], '2H', 6.98, 6.98), ('d', ['9.0Hz'], '2H', 7.39, 7.39), ('d', ['8.4Hz'], '2H', 7.43, 7.43), ('d', ['8.4Hz'], '2H', 7.94, 7.94)] | 11 | 5 | 11 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2ccc(Cl)cc2)cc1 | 8 | 8 | [0.12258733 0.51953129 0.35588238 0.59921877] | [0.11475184 0.63671879 0.89021142 0.79453131] | 13C NMR | 150 MHz | CDCl3 | 55.5, 114.8, 115.2, 128.6, 129.0, 129.2, 132.8, 136.8, 160.1, 190.1 | null | [(55.5, None, None), (114.8, None, None), (115.2, None, None), (128.6, None, None), (129.0, None, None), (129.2, None, None), (132.8, None, None), (136.8, None, None), (160.1, None, None), (190.1, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2ccc(Br)cc2)cc1 | 9 | 9 | [0.12448301 0.1435547 0.36498163 0.22304689] | [0.11576287 0.25937502 0.89021142 0.41718751] | 1H NMR | 600 MHz | CDCl3 | 3.83 (s, 3H), 6.97 (d, 2H, J = 8.4 Hz), 7.38 (d, 2H, J = 8.4 Hz), 7.60 (d, 2H, J = 8.4 Hz), 7.86 (d, 2H, J = 9.0 Hz) | null | [('s', [], '3H', 3.83, 3.83), ('d', ['8.4Hz'], '2H', 6.97, 6.97), ('d', ['8.4Hz'], '2H', 7.38, 7.38), ('d', ['8.4Hz'], '2H', 7.6, 7.6), ('d', ['9.0Hz'], '2H', 7.86, 7.86)] | 11 | 5 | 11 |
10.1002_adsc.201400360 | COc1ccc(SC(=O)c2ccc(Br)cc2)cc1 | 9 | 9 | [0.12448301 0.1435547 0.36498163 0.22304689] | [0.11576287 0.25937502 0.89021142 0.41718751] | 13C NMR | 150 MHz | CDCl3 | 55.6, 115.2, 117.5, 128.8, 129.1, 132.2, 135.6, 136.8, 161.1, 190.3 | null | [(55.6, None, None), (115.2, None, None), (117.5, None, None), (128.8, None, None), (129.1, None, None), (132.2, None, None), (135.6, None, None), (136.8, None, None), (161.1, None, None), (190.3, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201400360 | COc1cccc(SC(=O)c2ccc(C)cc2)c1 | 9 | 9 | [0.12435663 0.50156252 0.37155333 0.57500003] | [0.11525736 0.61328129 0.88970598 0.80546878] | 13C NMR | 150 MHz | CDCl3 | 21.9, 55.5, 115.8, 120.3, 127.5, 127.7, 128.6, 129.6, 130.1, 134.2, 144.7, 160.1, 189.7 | null | [(21.9, None, None), (55.5, None, None), (115.8, None, None), (120.3, None, None), (127.5, None, None), (127.7, None, None), (128.6, None, None), (129.6, None, None), (130.1, None, None), (134.2, None, None), (144.7, None, None), (160.1, None, None), (189.7, None, None)] | 15 | 13 | 13 |
10.1002_adsc.201400360 | COc1cccc(SC(=O)c2cc(C)cc(C)c2)c1 | 10 | 10 | [0.12435663 0.14531251 0.37104782 0.23496096] | [0.11525736 0.27539064 0.88970598 0.43242191] | 1H NMR | 600 MHz | CDCl3 | 2.32 (s, 6H), 3.74 (s, 3H), 6.74 (d, 1H, J = 6.0 Hz), 6.94 (s, 1H), 7.07 (d, 1H, J = 8.4 Hz), 7.18-7.24 (m, 2H), 7.47 (s, 2H) | null | [('s', [], '6H', 2.32, 2.32), ('s', [], '3H', 3.74, 3.74), ('d', ['6.0Hz'], '1H', 6.74, 6.74), ('s', [], '1H', 6.94, 6.94), ('d', ['8.4Hz'], '1H', 7.07, 7.07), ('m', [], '2H', 7.24, 7.18), ('s', [], '2H', 7.47, 7.47)] | 16 | 8 | 16 |
10.1002_adsc.201400360 | COc1cccc(SC(=O)c2cc(C)cc(C)c2)c1 | 10 | 10 | [0.12435663 0.14531251 0.37104782 0.23496096] | [0.11525736 0.27539064 0.88970598 0.43242191] | 13C NMR | 150 MHz | CDCl3 | 21.3, 55.3, 112.6, 113.2, 119.6, 127.0, 127.6, 129.9, 136.2, 138.3, 138.8, 160.1, 192.8 | null | [(21.3, None, None), (55.3, None, None), (112.6, None, None), (113.2, None, None), (119.6, None, None), (127.0, None, None), (127.6, None, None), (129.9, None, None), (136.2, None, None), (138.3, None, None), (138.8, None, None), (160.1, None, None), (192.8, None, None)] | 16 | 13 | 13 |
10.1002_adsc.201400360 | Cc1cccc(C(=O)Sc2ccccc2)c1 | 10 | 10 | [0.12284008 0.5148438 0.31847429 0.58359377] | [0.11525736 0.62148443 0.88970598 0.77851567] | 1H NMR | 600 MHz | CDCl3 | 2.43 (s, 3H), 7.36 (t, 1H, J = 8.4 Hz), 7.41 (d, 1H, J =7.8 Hz), 7.45-7.46 (m, 3H), 7.51-7.53 (m, 2H), 7.84 (d, 2H, J = 6.6 Hz) | null | [('s', [], '3H', 2.43, 2.43), ('t', ['8.4Hz'], '1H', 7.36, 7.36), ('d', ['7.8Hz'], '1H', 7.41, 7.41), ('m', [], '3H', 7.46, 7.45), ('m', [], '2H', 7.53, 7.51), ('d', ['6.6Hz'], '2H', 7.84, 7.84)] | 12 | 8 | 12 |
10.1002_adsc.201400360 | Cc1cccc(C(=O)Sc2ccccc2)c1 | 10 | 10 | [0.12284008 0.5148438 0.31847429 0.58359377] | [0.11525736 0.62148443 0.88970598 0.77851567] | 13C NMR | 150 MHz | CDCl3 | 21.5, 124.9, 128.1, 128.8, 129.2, 129.4, 129.6, 134.6, 135.3, 136.9, 138.8, 190.4 | null | [(21.5, None, None), (124.9, None, None), (128.1, None, None), (128.8, None, None), (129.2, None, None), (129.4, None, None), (129.6, None, None), (134.6, None, None), (135.3, None, None), (136.9, None, None), (138.8, None, None), (190.4, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201400360 | Cc1ccccc1SC(=O)c1ccccc1 | 11 | 11 | [0.12840074 0.14277345 0.27601105 0.20878907] | [0.11500461 0.24843752 0.88970598 0.40546876] | 1H NMR | 600 MHz | CDCl3 | 2.40 (s, 3H), 7.26 (t, 1H, J = 7.8 Hz), 7.36 (d, 2H, J = 7.8 Hz), 7.46-7.49 (m, 3H), 7.59 (t, 1H, J = 7.2 Hz), 8.05 (d, 2H, J = 7.8 Hz) | null | [('s', [], '3H', 2.4, 2.4), ('t', ['7.8Hz'], '1H', 7.26, 7.26), ('d', ['7.8Hz'], '2H', 7.36, 7.36), ('m', [], '3H', 7.49, 7.46), ('t', ['7.2Hz'], '1H', 7.59, 7.59), ('d', ['7.8Hz'], '2H', 8.05, 8.05)] | 12 | 8 | 12 |
10.1002_adsc.201400360 | Cc1ccccc1SC(=O)c1ccccc1 | 11 | 11 | [0.12840074 0.14277345 0.27601105 0.20878907] | [0.11500461 0.24843752 0.88970598 0.40546876] | 13C NMR | 150 MHz | CDCl3 | 21.0, 126.8, 127.0, 127.7, 128.9, 130.4, 131.0, 133.8, 136.6, 137.0, 142.9, 189.8 | null | [(21.0, None, None), (126.8, None, None), (127.0, None, None), (127.7, None, None), (128.9, None, None), (130.4, None, None), (131.0, None, None), (133.8, None, None), (136.6, None, None), (137.0, None, None), (142.9, None, None), (189.8, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201400360 | O(c1ccc(C(=O)Sc2ccc(C)cc2)cc1)C | 11 | 11 | [0.12486213 0.48828129 0.35638789 0.56484377] | [0.11525736 0.6039063 0.88970598 0.76171883] | 1H NMR | 600 MHz | CDCl3 | 2.42 (s, 3H), 3.90 (s, 3H), 6.97 (d, 2H, J = 9.0 Hz), 7.28 (d, 2H, J = 7.8 Hz), 7.41 (d, 2H, J =8.4 Hz), 8.02 (d, 2H, J = 9.0 Hz) | null | [('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 3.9, 3.9), ('d', ['9.0Hz'], '2H', 6.97, 6.97), ('d', ['7.8Hz'], '2H', 7.28, 7.28), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('d', ['9.0Hz'], '2H', 8.02, 8.02)] | 14 | 6 | 14 |
10.1002_adsc.201400360 | O(c1ccc(C(=O)Sc2ccc(C)cc2)cc1)C | 11 | 11 | [0.12486213 0.48828129 0.35638789 0.56484377] | [0.11525736 0.6039063 0.88970598 0.76171883] | 13C NMR | 150 MHz | CDCl3 | 21.6, 55.7, 114.1, 124.3, 129.7, 129.9, 130.2, 135.3, 139.8, 164.1, 189.2 | null | [(21.6, None, None), (55.7, None, None), (114.1, None, None), (124.3, None, None), (129.7, None, None), (129.9, None, None), (130.2, None, None), (135.3, None, None), (139.8, None, None), (164.1, None, None), (189.2, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201400360 | Cc1cccc(C(=O)Sc2ccc(F)cc2)c1 | 12 | 12 | [0.12334559 0.14472657 0.33920039 0.21425783] | [0.11500461 0.25625002 0.88970598 0.44843751] | 13C NMR | 150 MHz | CDCl3 | 21.4, 116.5, 116.6, 122.8, 124.7, 126.2, 128.0, 128.7, 129.0, 134.6, 136.5, 137.1, 137.2, 138.8, 162.8, 164.5, 190.2 | null | [(21.4, None, None), (116.5, None, None), (116.6, None, None), (122.8, None, None), (124.7, None, None), (126.2, None, None), (128.0, None, None), (128.7, None, None), (129.0, None, None), (134.6, None, None), (136.5, None, None), (137.1, None, None), (137.2, None, None), (138.8, None, None), (162.8, None, None), (164.... | 14 | 12 | 17 |
10.1002_adsc.201400360 | O=C(Sc1cccc(Cl)c1)c1ccccc1 | 12 | 12 | [0.12309284 0.53281252 0.30558365 0.60156254] | [0.11424633 0.6402344 0.88970598 0.79804692] | 13C NMR | 150 MHz | CDCl3 | 127.6, 128.9, 129.2, 129.8, 130.3, 133.3, 134.0, 134.78, 134.81, 136.3, 189.3 | null | [(127.6, None, None), (128.9, None, None), (129.2, None, None), (129.8, None, None), (130.3, None, None), (133.3, None, None), (134.0, None, None), (134.78, None, None), (134.81, None, None), (136.3, None, None), (189.3, None, None)] | 13 | 11 | 11 |
10.1002_adsc.201400360 | Cc1cccc(C(=O)Sc2cccc(Cl)c2)c1 | 13 | 13 | [0.12233456 0.14687501 0.34678311 0.21367189] | [0.11525736 0.25351565 0.88970598 0.41054689] | 1H NMR | 600 MHz | CDCl3 | 2.45 (s, 3H), 7.34-7.44 (m, 5H), 7.54 (s, 1H), 7.83 (d, 2H, J = 7.2 Hz) | null | [('s', [], '3H', 2.45, 2.45), ('m', [], '5H', 7.44, 7.34), ('s', [], '1H', 7.54, 7.54), ('d', ['7.2Hz'], '2H', 7.83, 7.83)] | 11 | 9 | 11 |
10.1002_adsc.201400360 | Cc1cccc(C(=O)Sc2cccc(Cl)c2)c1 | 13 | 13 | [0.12233456 0.14687501 0.34678311 0.21367189] | [0.11525736 0.25351565 0.88970598 0.41054689] | 13C NMR | 150 MHz | CDCl3 | 21.5, 124.9, 128.1, 128.9, 129.5, 129.8, 130.3, 133.4, 134.86, 134.89, 134.94, 136.5, 139.0, 189.5 | null | [(21.5, None, None), (124.9, None, None), (128.1, None, None), (128.9, None, None), (129.5, None, None), (129.8, None, None), (130.3, None, None), (133.4, None, None), (134.86, None, None), (134.89, None, None), (134.94, None, None), (136.5, None, None), (139.0, None, None), (189.5, None, None)] | 14 | 14 | 14 |
10.1002_adsc.201400360 | Cc1ccc(C(=O)Sc2cccc(Cl)c2)cc1 | 13 | 13 | [0.1251149 0.49296878 0.34956345 0.56640629] | [0.11500461 0.60507815 0.88970598 0.76210939] | 1H NMR | 600 MHz | CDCl3 | 2.42 (s, 3H), 7.27 (d, 2H, J = 8.4 Hz), 7.35-7.42 (m, 3H), 7.52 (s, 1H), 7.90 (d, 2H, J = 7.8 Hz) | null | [('s', [], '3H', 2.42, 2.42), ('d', ['8.4Hz'], '2H', 7.27, 7.27), ('m', [], '3H', 7.42, 7.35), ('s', [], '1H', 7.52, 7.52), ('d', ['7.8Hz'], '2H', 7.9, 7.9)] | 11 | 7 | 11 |
10.1002_adsc.201400360 | Cc1ccc(C(=O)Sc2cccc(Cl)c2)cc1 | 13 | 13 | [0.1251149 0.49296878 0.34956345 0.56640629] | [0.11500461 0.60507815 0.88970598 0.76210939] | 13C NMR | 150 MHz | CDCl3 | 21.8, 127.7, 129.4, 129.5, 129.7, 130.2, 133.3, 133.8, 134.7, 134.8, 145.0, 188.8 | null | [(21.8, None, None), (127.7, None, None), (129.4, None, None), (129.5, None, None), (129.7, None, None), (130.2, None, None), (133.3, None, None), (133.8, None, None), (134.7, None, None), (134.8, None, None), (145.0, None, None), (188.8, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201400360 | O=C(Sc1ccc(Cl)cc1)c1ccccc1 | 14 | 14 | [0.12359835 0.14296876 0.30760572 0.21445313] | [0.11525736 0.25078126 0.88970598 0.40781252] | 1H NMR | 600 MHz | CDCl3 | 7.41-7.43 (m, 4H), 7.48 (t, 2H, J = 7.8 Hz), 7.60 (t, 1H, J = 7.2 Hz), 8.00 (d, 2H, J = 9.0 Hz) | null | [('m', [], '4H', 7.43, 7.41), ('t', ['7.8Hz'], '2H', 7.48, 7.48), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('d', ['9.0Hz'], '2H', 8.0, 8.0)] | 9 | 5 | 9 |
10.1002_adsc.201400360 | O=C(Sc1ccc(Cl)cc1)c1ccccc1 | 14 | 14 | [0.12359835 0.14296876 0.30760572 0.21445313] | [0.11525736 0.25078126 0.88970598 0.40781252] | 13C NMR | 150 MHz | CDCl3 | 126.1, 127.7, 129.0, 129.7, 134.1, 136.2, 136.5, 136.6, 189.8 | null | [(126.1, None, None), (127.7, None, None), (129.0, None, None), (129.7, None, None), (134.1, None, None), (136.2, None, None), (136.5, None, None), (136.6, None, None), (189.8, None, None)] | 13 | 9 | 9 |
10.1002_adsc.201400360 | O(c1ccc(C(=O)Sc2ccc(Cl)cc2)cc1)C | 14 | 14 | [0.12233456 0.48984377 0.36295957 0.56718753] | [0.11525736 0.60468755 0.88970598 0.76093755] | 1H NMR | 600 MHz | CDCl3 | 3.85 (s, 3H), 6.94 (d, 2H, J = 8.4 Hz), 7.39-7.42 (m, 4H), 7.97 (d, 2H, J = 8.4 Hz) | null | [('s', [], '3H', 3.85, 3.85), ('d', ['8.4Hz'], '2H', 6.94, 6.94), ('m', [], '4H', 7.42, 7.39), ('d', ['8.4Hz'], '2H', 7.97, 7.97)] | 11 | 5 | 11 |
10.1002_adsc.201400360 | O(c1ccc(C(=O)Sc2ccc(Cl)cc2)cc1)C | 14 | 14 | [0.12233456 0.48984377 0.36295957 0.56718753] | [0.11525736 0.60468755 0.88970598 0.76093755] | 13C NMR | 150 MHz | CDCl3 | 55.7, 114.1, 126.3, 129.2, 129.5, 129.9, 135.9, 136.5, 164.3, 188.1 | null | [(55.7, None, None), (114.1, None, None), (126.3, None, None), (129.2, None, None), (129.5, None, None), (129.9, None, None), (135.9, None, None), (136.5, None, None), (164.3, None, None), (188.1, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201400360 | O=C(Sc1ccc(Cl)cc1)c1ccc(Br)cc1 | 15 | 15 | [0.12031251 0.14296876 0.34324452 0.22226563] | [0.11525736 0.2574219 0.88970598 0.37968753] | 1H NMR | 600 MHz | CDCl3 | 7.12 (s, 4H), 7.62 (d, 2H, J = 8.4 Hz), 7.86 (d, 2H, J = 6.6 Hz) | null | [('s', [], '4H', 7.12, 7.12), ('d', ['8.4Hz'], '2H', 7.62, 7.62), ('d', ['6.6Hz'], '2H', 7.86, 7.86)] | 8 | 4 | 8 |
10.1002_adsc.201400360 | O=C(Sc1ccc(Cl)cc1)c1ccc(Br)cc1 | 15 | 15 | [0.12031251 0.14296876 0.34324452 0.22226563] | [0.11525736 0.2574219 0.88970598 0.37968753] | 13C NMR | 150 MHz | CDCl3 | 125.5, 129.1, 129.8, 130.8, 131.6, 132.3, 135.3, 136.3, 188.8 | null | [(125.5, None, None), (129.1, None, None), (129.8, None, None), (130.8, None, None), (131.6, None, None), (132.3, None, None), (135.3, None, None), (136.3, None, None), (188.8, None, None)] | 13 | 9 | 9 |
10.1002_adsc.201400360 | Cc1cccc(C(=O)Sc2ccccc2Br)c1 | 16 | 16 | [0.12764248 0.14589844 0.31923257 0.21132814] | [0.11525736 0.24765627 0.88970598 0.43906252] | 1H NMR | 600 MHz | CDCl3 | 2.42 (s, 3H), 7.30 (t, 1H, J = 7.8 Hz), 7.36-7.39 (m, 2H), 7.42 (d, 1H, J = 7.8 Hz), 7.61 (d, 1H, J = 7.8 Hz), 7.73 (d, 1H, J = 7.8 Hz), 7.85 (d, 2H, J = 7.2 Hz) | null | [('s', [], '3H', 2.42, 2.42), ('t', ['7.8Hz'], '1H', 7.3, 7.3), ('m', [], '2H', 7.39, 7.36), ('d', ['7.8Hz'], '1H', 7.42, 7.42), ('d', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['7.8Hz'], '1H', 7.73, 7.73), ('d', ['7.2Hz'], '2H', 7.85, 7.85)] | 11 | 9 | 11 |
10.1002_adsc.201400360 | Cc1cccc(C(=O)Sc2ccccc2Br)c1 | 16 | 16 | [0.12764248 0.14589844 0.31923257 0.21132814] | [0.11525736 0.24765627 0.88970598 0.43906252] | 13C NMR | 150 MHz | CDCl3 | 21.5, 125.0, 128.17, 128.22, 128.9, 129.5, 130.2, 131.4, 133.8, 134.8, 136.6, 137.8, 139.0, 188.6 | null | [(21.5, None, None), (125.0, None, None), (128.17, None, None), (128.22, None, None), (128.9, None, None), (129.5, None, None), (130.2, None, None), (131.4, None, None), (133.8, None, None), (134.8, None, None), (136.6, None, None), (137.8, None, None), (139.0, None, None), (188.6, None, None)] | 14 | 14 | 14 |
10.1002_adsc.201400360 | O(c1ccc(C(=O)Sc2ccc(Br)cc2)cc1)C | 16 | 16 | [0.13421416 0.52187502 0.3758502 0.60000002] | [0.11424633 0.63867191 0.89071695 0.79570316] | 1H NMR | 600 MHz | CDCl3 | 3.89 (s, 3H), 6.97 (d, 2H, J = 8.4 Hz), 7.36 (d, 2H, J = 8.4 Hz), 7.57 (d, 2H, J = 8.4 Hz), 7.99 (d, 2H , J = 7.2 Hz) | null | [('s', [], '3H', 3.89, 3.89), ('d', ['8.4Hz'], '2H', 6.97, 6.97), ('d', ['8.4Hz'], '2H', 7.36, 7.36), ('d', ['8.4Hz'], '2H', 7.57, 7.57), ('d', ['7.2Hz'], '2H', 7.99, 7.99)] | 11 | 5 | 11 |
10.1002_adsc.201400360 | O(c1ccc(C(=O)Sc2ccc(Br)cc2)cc1)C | 16 | 16 | [0.13421416 0.52187502 0.3758502 0.60000002] | [0.11424633 0.63867191 0.89071695 0.79570316] | 13C NMR | 150 MHz | CDCl3 | 55.8, 114.2, 124.3, 127.0, 129.3, 130.0, 132.6, 136.8, 164.4, 188.1 | null | [(55.8, None, None), (114.2, None, None), (124.3, None, None), (127.0, None, None), (129.3, None, None), (130.0, None, None), (132.6, None, None), (136.8, None, None), (164.4, None, None), (188.1, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201400360 | O=C(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1 | 17 | 17 | [0.13699449 0.15078126 0.32630975 0.22421875] | [0.11424633 0.26562502 0.88970598 0.42187504] | 1H NMR | 600 MHz | CDCl3 | 7.50 (t, 2H, J = 7.8 Hz), 7.64 (t, 1H, J = 7.2 Hz), 7.69 (d, 2H, J = 9.0 Hz), 8.00 (d, 2H, J = 7.8 Hz), 8.27 (d, 2H, J = 9.0 Hz) | null | [('t', ['7.8Hz'], '2H', 7.5, 7.5), ('t', ['7.2Hz'], '1H', 7.64, 7.64), ('d', ['9.0Hz'], '2H', 7.69, 7.69), ('d', ['7.8Hz'], '2H', 8.0, 8.0), ('d', ['9.0Hz'], '2H', 8.27, 8.27)] | 9 | 5 | 9 |
10.1002_adsc.201400360 | O=C(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1 | 17 | 17 | [0.13699449 0.15078126 0.32630975 0.22421875] | [0.11424633 0.26562502 0.88970598 0.42187504] | 13C NMR | 150 MHz | CDCl3 | 124.1, 127.8, 129.2, 134.5, 135.6, 136.1, 136.3, 148.5, 188.2 | null | [(124.1, None, None), (127.8, None, None), (129.2, None, None), (134.5, None, None), (135.6, None, None), (136.1, None, None), (136.3, None, None), (148.5, None, None), (188.2, None, None)] | 13 | 9 | 9 |
10.1002_adsc.201400360 | [N+](c1ccc(SC(=O)c2cccc(C)c2)cc1)(=O)[O-] | 17 | 17 | [0.12056526 0.50937502 0.35562962 0.58437502] | [0.11525736 0.61875002 0.89071695 0.81093752] | 1H NMR | 600 MHz | CDCl3 | 2.43 (s, 3H), 7.38 (t, 1H, J = 7.2 Hz), 7.44 (d, 1H, J = 7.8 Hz), 7.69 (d, 2H, J = 9.0 Hz), 7.80 (d, 2H, J = 8.4 Hz), 8.27 (d, 2H, J = 9.0 Hz) | null | [('s', [], '3H', 2.43, 2.43), ('t', ['7.2Hz'], '1H', 7.38, 7.38), ('d', ['7.8Hz'], '1H', 7.44, 7.44), ('d', ['9.0Hz'], '2H', 7.69, 7.69), ('d', ['8.4Hz'], '2H', 7.8, 7.8), ('d', ['9.0Hz'], '2H', 8.27, 8.27)] | 11 | 7 | 11 |
10.1002_adsc.201400360 | [N+](c1ccc(SC(=O)c2cccc(C)c2)cc1)(=O)[O-] | 17 | 17 | [0.12056526 0.50937502 0.35562962 0.58437502] | [0.11525736 0.61875002 0.89071695 0.81093752] | 13C NMR | 150 MHz | CDCl3 | 21.5, 124.1, 125.1, 128.2, 129.1, 135.3, 135.6, 136.2, 136.5, 139.2, 148.4, 188.3 | null | [(21.5, None, None), (124.1, None, None), (125.1, None, None), (128.2, None, None), (129.1, None, None), (135.3, None, None), (135.6, None, None), (136.2, None, None), (136.5, None, None), (139.2, None, None), (148.4, None, None), (188.3, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201400360 | [N+](c1ccc(SC(=O)c2ccc(C)cc2)cc1)(=O)[O-] | 18 | 18 | [0.12549403 0.14433595 0.36093753 0.22617188] | [0.11449909 0.26562502 0.89071695 0.42187504] | 1H NMR | 600 MHz | CDCl3 | 2.45 (s, 3H), 7.31 (d, 2H, J = 8.4 Hz), 7.71 (d, 2H, J = 9.0 Hz), 7.92 (d, 2H, J = 8.4 Hz), 8.29 (d, 2H, J = 9.0 Hz) | null | [('s', [], '3H', 2.45, 2.45), ('d', ['8.4Hz'], '2H', 7.31, 7.31), ('d', ['9.0Hz'], '2H', 7.71, 7.71), ('d', ['8.4Hz'], '2H', 7.92, 7.92), ('d', ['9.0Hz'], '2H', 8.29, 8.29)] | 11 | 5 | 11 |
10.1002_adsc.201400360 | [N+](c1ccc(SC(=O)c2ccc(C)cc2)cc1)(=O)[O-] | 18 | 18 | [0.12549403 0.14433595 0.36093753 0.22617188] | [0.11449909 0.26562502 0.89071695 0.42187504] | 13C NMR | 150 MHz | CDCl3 | 21.9, 124.0, 127.9, 129.8, 133.6, 135.5, 136.5, 145.6, 148.3, 187.6 | null | [(21.9, None, None), (124.0, None, None), (127.9, None, None), (129.8, None, None), (133.6, None, None), (135.5, None, None), (136.5, None, None), (145.6, None, None), (148.3, None, None), (187.6, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201400360 | [N+](c1ccc(SC(=O)c2ccc(OC)cc2)cc1)(=O)[O-] | 18 | 18 | [0.12663144 0.50781254 0.37686122 0.58593754] | [0.11525736 0.6242188 0.88970598 0.78203128] | 1H NMR | 600 MHz | CDCl3 | 3.88 (s, 3H), 6.97 (d, 2H, J = 9.0 Hz), 7.69 (d, 2H, J = 8.4 Hz), 7.98 (d, 2H, J = 7.2 Hz), 8.26 (d, 2H, J = 9.0 Hz) | null | [('s', [], '3H', 3.88, 3.88), ('d', ['9.0Hz'], '2H', 6.97, 6.97), ('d', ['8.4Hz'], '2H', 7.69, 7.69), ('d', ['7.2Hz'], '2H', 7.98, 7.98), ('d', ['9.0Hz'], '2H', 8.26, 8.26)] | 11 | 5 | 11 |
10.1002_adsc.201400360 | [N+](c1ccc(SC(=O)c2ccc(OC)cc2)cc1)(=O)[O-] | 18 | 18 | [0.12663144 0.50781254 0.37686122 0.58593754] | [0.11525736 0.6242188 0.88970598 0.78203128] | 13C NMR | 150 MHz | CDCl3 | 55.8, 113.8, 114.3, 124.0, 130.1, 131.9, 135.6, 148.8, 164.7, 186.5 | null | [(55.8, None, None), (113.8, None, None), (114.3, None, None), (124.0, None, None), (130.1, None, None), (131.9, None, None), (135.6, None, None), (148.8, None, None), (164.7, None, None), (186.5, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201400360 | Cc1ccc(C(=O)SCc2ccccc2)cc1 | 19 | 19 | [0.12385112 0.14316407 0.3361673 0.21191408] | [0.11525736 0.25429689 0.88970598 0.41093753] | 1H NMR | 600 MHz | CDCl3 | 2.42 (s, 3H), 4.34 (s, 2H), 7.25-7.29 (m, 3H), 7.34 (t, 2H, J = 7.2 Hz), 7.40 (d, 2H, J = 7.8 Hz), 7.90 (d, 2H, J = 7.8) | null | [('s', [], '3H', 2.42, 2.42), ('s', [], '2H', 4.34, 4.34), ('m', [], '3H', 7.29, 7.25), ('t', ['7.2Hz'], '2H', 7.34, 7.34), ('d', ['7.8Hz'], '2H', 7.4, 7.4), ('d', "['7.8Hz']", '2H', 7.9, 7.9)] | 14 | 7 | 14 |
10.1002_adsc.201400360 | Cc1ccc(C(=O)SCc2ccccc2)cc1 | 19 | 19 | [0.12385112 0.14316407 0.3361673 0.21191408] | [0.11525736 0.25429689 0.88970598 0.41093753] | 13C NMR | 150 MHz | CDCl3 | 21.9, 33.4, 127.5, 127.6, 128.8, 129.2, 129.5, 134.5, 137.8, 144.5, 191.1 | null | [(21.9, None, None), (33.4, None, None), (127.5, None, None), (127.6, None, None), (128.8, None, None), (129.2, None, None), (129.5, None, None), (134.5, None, None), (137.8, None, None), (144.5, None, None), (191.1, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201400360 | O(c1ccc(C(=O)SCc2ccccc2)cc1)C | 19 | 19 | [0.1286535 0.49609379 0.35158549 0.56640629] | [0.11500461 0.6085938 0.88970598 0.76562508] | 1H NMR | 600 MHz | CDCl3 | 3.84 (s, 3H), 4.34 (s, 2H), 6.93 (d, 2H, J = 9.0 Hz), 7.29 (t, 1H, J = 7.2 Hz), 7.34 (t, 2H, J = 7.8 Hz), 7.41 (d, 2H, J = 7.8 Hz), 7.99 (d, 2H, J = 8.4 Hz) | null | [('s', [], '3H', 3.84, 3.84), ('s', [], '2H', 4.34, 4.34), ('d', ['9.0Hz'], '2H', 6.93, 6.93), ('t', ['7.2Hz'], '1H', 7.29, 7.29), ('t', ['7.8Hz'], '2H', 7.34, 7.34), ('d', ['7.8Hz'], '2H', 7.41, 7.41), ('d', ['8.4Hz'], '2H', 7.99, 7.99)] | 14 | 7 | 14 |
10.1002_adsc.201400360 | O(c1ccc(C(=O)SCc2ccccc2)cc1)C | 19 | 19 | [0.1286535 0.49609379 0.35158549 0.56640629] | [0.11500461 0.6085938 0.88970598 0.76562508] | 13C NMR | 150 MHz | CDCl3 | 33.3, 55.5, 113.9, 127.3, 128.7, 129.0, 129.5, 129.7, 137.9, 163.9, 189.7 | null | [(33.3, None, None), (55.5, None, None), (113.9, None, None), (127.3, None, None), (128.7, None, None), (129.0, None, None), (129.5, None, None), (129.7, None, None), (137.9, None, None), (163.9, None, None), (189.7, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.9b03918 | c1(OC)cc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc(OC)c1OC | 2 | 2 | [0.42418137 0.24062501 0.57165071 0.33828126] | [0.14912627 0.34882813 0.83179316 0.38007813] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.32 (m, 1H), 7.32-7.28 (m, 2H), 7.28-7.25 (m, 1H), 6.87 (s, 1H), 6.67 (t, J = 2.5 Hz, 1H), 6.35 (s, 1H), 6.17 (s, 2H), 4.35-4.17 (m, 3H), 3.80 (s, 5H), 3.75 (s, 6H), 1.28 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.37, 7.32), ('m', [], '2H', 7.32, 7.28), ('m', [], '1H', 7.28, 7.25), ('s', [], '1H', 6.87, 6.87), ('t', ['2.5Hz'], '1H', 6.67, 6.67), ('s', [], '1H', 6.35, 6.35), ('s', [], '2H', 6.17, 6.17), ('m', [], '3H', 4.35, 4.17), ('s', [], '5H', 3.8, 3.8), ('s', [], '6H', 3.75, 3.75), ('t', ['7.1Hz'], '3H', 1... | 26 | 14 | 26 |
10.1021_acs.orglett.9b03918 | c1(OC)cc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc(OC)c1OC | 2 | 2 | [0.42418137 0.24062501 0.57165071 0.33828126] | [0.14912627 0.34882813 0.83179316 0.38007813] | 13C NMR | 126 MHz | CDCl3 | 166.81 (q, J = 2.5 Hz), 153.16, 139.73, 136.78, 136.40, 135.72, 130.90, 128.31, 127.31, 124.01 (q, J = 279.7 Hz), 122.93, 122.22, 112.20, 109.67, 105.66, 61.87, 60.84, 56.02, 49.26 (q, J = 30.2 Hz), 37.41, 14.00 | null | [(166.81, 'q', 2.5), (153.16, None, None), (139.73, None, None), (136.78, None, None), (136.4, None, None), (135.72, None, None), (130.9, None, None), (128.31, None, None), (127.31, None, None), (124.01, 'q', 279.7), (122.93, None, None), (122.22, None, None), (112.2, None, None), (109.67, None, None), (105.66, None, N... | 25 | 22 | 21 |
10.1021_acs.orglett.9b03918 | c1(OC)cc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc(OC)c1OC | 2 | 2 | [0.42418137 0.24062501 0.57165071 0.33828126] | [0.14912627 0.34882813 0.83179316 0.38007813] | 19F NMR | 471 MHz | CDCl3 | -68.66 | null | [(-68.66, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | c1(C)ccc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 2 | 2 | [0.42749531 0.53671877 0.56667981 0.63515626] | [0.14912627 0.64531253 0.83400247 0.67656253] | 1H NMR | 500 MHz | CDCl3 | 7.33-7.29 (m, 1H), 7.25 (ddd, J = 10.0, 7.2, 1.9 Hz, 3H), 7.01 (d, J = 7.8 Hz, 2H), 6.83 (d, J = 8.0 Hz, 2H), 6.78 (t, J = 1.8 Hz, 1H), 6.66 (t, J = 2.5 Hz, 1H), 6.33 (s, 1H), 4.31-4.18 (m, 3H), 3.79 (s, 2H), 2.28 (s, 3H), 1.27 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.33, 7.29), ('ddd', ['10.0Hz', '7.2Hz', '1.9Hz'], '3H', 7.25, 7.25), ('d', ['7.8Hz'], '2H', 7.01, 7.01), ('d', ['8.0Hz'], '2H', 6.83, 6.83), ('t', ['1.8Hz'], '1H', 6.78, 6.78), ('t', ['2.5Hz'], '1H', 6.66, 6.66), ('s', [], '1H', 6.33, 6.33), ('m', [], '3H', 4.31, 4.18), ('s', [], '2H', 3.79, 3.79), ('... | 22 | 14 | 22 |
10.1021_acs.orglett.9b03918 | c1(C)ccc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 2 | 2 | [0.42749531 0.53671877 0.56667981 0.63515626] | [0.14912627 0.64531253 0.83400247 0.67656253] | 13C NMR | 126 MHz | CDCl3 | 166.89 (q, J = 2.5 Hz), 139.83, 137.37, 137.02, 135.67, 131.04, 129.12, 128.56, 128.29, 127.23, 127.10, 124.05 (q, J = 279.7 Hz), 122.83, 122.40, 111.99, 111.97, 109.63, 61.81, 49.27 (q, J = 30.2 Hz), 36.69, 21.00, 14.01 | null | [(166.89, 'q', 2.5), (139.83, None, None), (137.37, None, None), (137.02, None, None), (135.67, None, None), (131.04, None, None), (129.12, None, None), (128.56, None, None), (128.29, None, None), (127.23, None, None), (127.1, None, None), (124.05, 'q', 279.7), (122.83, None, None), (122.4, None, None), (111.99, None, ... | 23 | 21 | 22 |
10.1021_acs.orglett.9b03918 | c1(C)ccc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 2 | 2 | [0.42749531 0.53671877 0.56667981 0.63515626] | [0.14912627 0.64531253 0.83400247 0.67656253] | 19F NMR | 471 MHz | CDCl3 | -68.63 | null | [(-68.63, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | c1(C)cc(C)cc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)c1 | 3 | 3 | [0.42859994 0.08769531 0.56667981 0.17558595] | [0.14857395 0.18281251 0.83179316 0.21328126] | 1H NMR | 500 MHz | CDCl3 | 7.34-7.30 (m, 1H), 7.29-7.23 (m, 3H), 6.83 (s, 1H), 6.80 (s, 1H), 6.64 (t, J = 2.4 Hz, 1H), 6.56 (s, 2H), 6.33 (s, 1H), 4.34-4.28 (q, J = 8.53 Hz, 1H), 4.23 (tdd, J = 14.2, 9.1, 5.5 Hz, 2H), 3.76 (s, 2H), 2.22 (s, 6H), 1.28 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.34, 7.3), ('m', [], '3H', 7.29, 7.23), ('s', [], '1H', 6.83, 6.83), ('s', [], '1H', 6.8, 6.8), ('t', ['2.4Hz'], '1H', 6.64, 6.64), ('s', [], '2H', 6.56, 6.56), ('s', [], '1H', 6.33, 6.33), ('q', ['8.53Hz'], '1H', 4.34, 4.28), ('tdd', ['14.2Hz', '9.1Hz', '5.5Hz'], '2H', 4.23, 4.23), ('s', [], '2H', 3.... | 24 | 14 | 24 |
10.1021_acs.orglett.9b03918 | c1(C)cc(C)cc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)c1 | 3 | 3 | [0.42859994 0.08769531 0.56667981 0.17558595] | [0.14857395 0.18281251 0.83179316 0.21328126] | 13C NMR | 126 MHz | CDCl3 | 166.89 (q, J = 2.5 Hz), 139.83, 137.37, 137.02, 135.67, 131.04, 129.12, 128.56, 128.29, 127.23, 127.10, 124.05 (q, J = 279.7 Hz), 122.83, 122.40, 111.99, 111.97, 109.63, 61.81, 49.27 (q, J = 30.2 Hz), 36.69, 21.00, 14.01 | null | [(166.89, 'q', 2.5), (139.83, None, None), (137.37, None, None), (137.02, None, None), (135.67, None, None), (131.04, None, None), (129.12, None, None), (128.56, None, None), (128.29, None, None), (127.23, None, None), (127.1, None, None), (124.05, 'q', 279.7), (122.83, None, None), (122.4, None, None), (111.99, None, ... | 24 | 21 | 22 |
10.1021_acs.orglett.9b03918 | c1(C)cc(C)cc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)c1 | 3 | 3 | [0.42859994 0.08769531 0.56667981 0.17558595] | [0.14857395 0.18281251 0.83179316 0.21328126] | 19F NMR | 471 MHz | CDCl3 | -68.65 | null | [(-68.65, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2ccccc2Cc2cc(C)cc(OC)c2)c1 | 3 | 3 | [0.42915225 0.40156251 0.56667981 0.49140629] | [0.14802163 0.49687503 0.83179316 0.52812503] | 1H NMR | 500 MHz | CDCl3 | 7.33-7.23 (m, 4H), 6.83 (s, 1H), 6.65 (t, J = 2.5 Hz, 1H), 6.53 (s, 1H), 6.37 (s, 1H), 6.32 (d, J = 7.4 Hz, 2H), 4.29 (dd, J = 16.4, 7.8 Hz, 1H), 4.26-4.17 (m, 2H), 3.77 (s, 2H), 3.70 (s, 3H), 2.24 (s, 3H), 1.27 (t, J = 7.1 Hz, 3H) | null | [('m', [], '4H', 7.33, 7.23), ('s', [], '1H', 6.83, 6.83), ('t', ['2.5Hz'], '1H', 6.65, 6.65), ('s', [], '1H', 6.53, 6.53), ('s', [], '1H', 6.37, 6.37), ('d', ['7.4Hz'], '2H', 6.32, 6.32), ('dd', ['16.4Hz', '7.8Hz'], '1H', 4.29, 4.29), ('m', [], '2H', 4.26, 4.17), ('s', [], '2H', 3.77, 3.77), ('s', [], '3H', 3.7, 3.7),... | 24 | 16 | 24 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2ccccc2Cc2cc(C)cc(OC)c2)c1 | 3 | 3 | [0.42915225 0.40156251 0.56667981 0.49140629] | [0.14802163 0.49687503 0.83179316 0.52812503] | 13C NMR | 126 MHz | CDCl3 | 166.87 (q, J = 2.5 Hz), 159.69, 141.43, 139.82, 139.46, 136.87, 131.12, 128.26, 127.18, 127.17, 124.04 (q, J = 281.0 Hz), 122.92, 122.33, 122.04, 112.41, 112.04, 111.46, 109.58, 61.82, 55.08, 49.27 (q, J = 30.2 Hz), 37.00, 21.46, 14.00 | null | [(166.87, 'q', 2.5), (159.69, None, None), (141.43, None, None), (139.82, None, None), (139.46, None, None), (136.87, None, None), (131.12, None, None), (128.26, None, None), (127.18, None, None), (127.17, None, None), (124.04, 'q', 281.0), (122.92, None, None), (122.33, None, None), (122.04, None, None), (112.41, None... | 24 | 24 | 24 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2ccccc2Cc2cc(C)cc(OC)c2)c1 | 3 | 3 | [0.42915225 0.40156251 0.56667981 0.49140629] | [0.14802163 0.49687503 0.83179316 0.52812503] | 19F NMR | 471 MHz | CDCl3 | -68.64 | null | [(-68.64, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccc(F)cc2)c1)C(F)(F)F | 3 | 3 | [0.42859994 0.70390628 0.56667981 0.80234381] | [0.14912627 0.81250007 0.83345013 0.84375007] | 1H NMR | 500 MHz | CDCl3 | 7.36-7.32 (m, 1H), 7.31-7.27 (m, 2H), 7.24 (dd, J = 5.4, 2.5 Hz, 1H), 6.89-6.82 (m, 4H), 6.74 (t, J = 1.7 Hz, 1H), 6.61 (t, J = 2.5 Hz, 1H), 6.32 (s, 1H), 4.31-4.18 (m, 3H), 3.81 (s, 2H), 1.28 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.36, 7.32), ('m', [], '2H', 7.31, 7.27), ('dd', ['5.4Hz', '2.5Hz'], '1H', 7.24, 7.24), ('m', [], '4H', 6.89, 6.82), ('t', ['1.7Hz'], '1H', 6.74, 6.74), ('t', ['2.5Hz'], '1H', 6.61, 6.61), ('s', [], '1H', 6.32, 6.32), ('m', [], '3H', 4.31, 4.18), ('s', [], '2H', 3.81, 3.81), ('t', ['7.1Hz'], '3H', 1.28... | 19 | 13 | 19 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccc(F)cc2)c1)C(F)(F)F | 3 | 3 | [0.42859994 0.70390628 0.56667981 0.80234381] | [0.14912627 0.81250007 0.83345013 0.84375007] | 13C NMR | 126 MHz | CDCl3 | 166.83 (q, J = 2.9 Hz), 161.41 (d, J = 245.7 Hz), 139.86, 137.08, 135.63 (d, J = 3.2 Hz), 130.97, 129.95 (d, J = 7.5 Hz), 128.42, 127.43, 124.02 (q, J = 279.7 Hz), 122.68, 122.25, 115.12 (d, J = 21.4 Hz), 112.08, 112.07, 109.74, 61.84, 49.23 (q, J = 30.2 Hz), 36.61, 14.00 | null | [(166.83, 'q', 2.9), (161.41, 'd', 245.7), (139.86, None, None), (137.08, None, None), (135.63, 'd', 3.2), (130.97, None, None), (129.95, 'd', 7.5), (128.42, None, None), (127.43, None, None), (124.02, 'q', 279.7), (122.68, None, None), (122.25, None, None), (115.12, 'd', 21.4), (112.08, None, None), (112.07, None, Non... | 22 | 20 | 20 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccc(F)cc2)c1)C(F)(F)F | 3 | 3 | [0.42859994 0.70390628 0.56667981 0.80234381] | [0.14912627 0.81250007 0.83345013 0.84375007] | 19F NMR | 471 MHz | CDCl3 | -68.64,-117.12 | null | [(-68.64, None, None), (-117.12, None, None)] | 4 | 2 | 2 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccccc2)c1)C(F)(F)F | 4 | 4 | [0.42859994 0.19990235 0.56667981 0.28593751] | [0.14912627 0.29375001 0.83289784 0.32460939] | 1H NMR | 500 MHz | CDCl3 | 7.34-7.23 (m, 4H), 7.23-7.17 (m, 2H), 7.17-7.12 (m, 1H), 6.93 (d, J = 7.0 Hz, 2H), 6.77 (t, J = 1.8 Hz, 1H), 6.64 (t, J = 2.5 Hz, 1H), 6.33 (s, 1H), 4.31-4.16 (m, 3H), 3.84 (s, 2H), 1.27 (t, J = 7.1 Hz, 3H) | null | [('m', [], '4H', 7.34, 7.23), ('m', [], '2H', 7.23, 7.17), ('m', [], '1H', 7.17, 7.12), ('d', ['7.0Hz'], '2H', 6.93, 6.93), ('t', ['1.8Hz'], '1H', 6.77, 6.77), ('t', ['2.5Hz'], '1H', 6.64, 6.64), ('s', [], '1H', 6.33, 6.33), ('m', [], '3H', 4.31, 4.16), ('s', [], '2H', 3.84, 3.84), ('t', ['7.1Hz'], '3H', 1.27, 1.27)] | 20 | 14 | 20 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccccc2)c1)C(F)(F)F | 4 | 4 | [0.42859994 0.19990235 0.56667981 0.28593751] | [0.14912627 0.29375001 0.83289784 0.32460939] | 13C NMR | 126 MHz | CDCl3 | 166.87 (q, J = 2.5 Hz), 131.11, 128.66, 128.42, 128.32, 127.31, 127.22, 126.17, 124.04 (q, J = 279.7 Hz), 122.79, 122.37, 109.66, 61.82, 49.26(q, J = 30.2 Hz), 37.20, 14.02 | null | [(166.87, 'q', 2.5), (131.11, None, None), (128.66, None, None), (128.42, None, None), (128.32, None, None), (127.31, None, None), (127.22, None, None), (126.17, None, None), (124.04, 'q', 279.7), (122.79, None, None), (122.37, None, None), (109.66, None, None), (61.82, None, None), (49.26, 'q', 30.2), (37.2, None, Non... | 22 | 20 | 16 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccccc2)c1)C(F)(F)F | 4 | 4 | [0.42859994 0.19990235 0.56667981 0.28593751] | [0.14912627 0.29375001 0.83289784 0.32460939] | 19F NMR | 471 MHz | CDCl3 | -68.62 | null | [(-68.62, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2cc(C)ccc2Cc2cc(OC)cc(OC)c2)c1 | 4 | 4 | [0.41423964 0.49531254 0.58104013 0.58437501] | [0.14857395 0.59023439 0.83289784 0.62070318] | 1H NMR | 500 MHz | CDCl3 | 7.16 (d, J = 7.8 Hz, 1H), 7.12 (d, J = 8.1 Hz, 1H), 7.08 (s, 1H), 6.82 (s, 1H), 6.65 (d, J = 2.2 Hz, 1H), 6.32 (s, 1H), 6.27 (s, 1H), 6.12 (d, J = 1.6 Hz, 2H), 4.28 (q, J = 8.5 Hz, 1H), 4.27-4.17 (m, 2H), 3.74 (s, 2H), 3.71 (s, 6H), 2.34 (s, 3H), 1.27 (t, J = 7.1 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.16, 7.16), ('d', ['8.1Hz'], '1H', 7.12, 7.12), ('s', [], '1H', 7.08, 7.08), ('s', [], '1H', 6.82, 6.82), ('d', ['2.2Hz'], '1H', 6.65, 6.65), ('s', [], '1H', 6.32, 6.32), ('s', [], '1H', 6.27, 6.27), ('d', ['1.6Hz'], '2H', 6.12, 6.12), ('q', ['8.5Hz'], '1H', 4.28, 4.28), ('m', [], '2H', 4.27, 4... | 26 | 14 | 26 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2cc(C)ccc2Cc2cc(OC)cc(OC)c2)c1 | 4 | 4 | [0.41423964 0.49531254 0.58104013 0.58437501] | [0.14857395 0.59023439 0.83289784 0.62070318] | 13C NMR | 126 MHz | CDCl3 | 166.86 (q, J = 2.5 Hz), 160.77, 142.85, 139.59, 137.23, 133.24, 130.94, 128.98, 127.73, 124.03 (q, J = 279.7 Hz), 122.88, 122.25, 111.96, 109.50, 106.74, 98.09, 61.80, 55.21, 49.26 (q, J = 30.2 Hz), 36.86, 20.77, 13.99 | null | [(166.86, 'q', 2.5), (160.77, None, None), (142.85, None, None), (139.59, None, None), (137.23, None, None), (133.24, None, None), (130.94, None, None), (128.98, None, None), (127.73, None, None), (124.03, 'q', 279.7), (122.88, None, None), (122.25, None, None), (111.96, None, None), (109.5, None, None), (106.74, None,... | 25 | 22 | 22 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2cc(C)ccc2Cc2cc(OC)cc(OC)c2)c1 | 4 | 4 | [0.41423964 0.49531254 0.58104013 0.58437501] | [0.14857395 0.59023439 0.83289784 0.62070318] | 19F NMR | 471 MHz | CDCl3 | -68.67 | null | [(-68.67, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2cc(Cl)ccc2Cc2ccccc2)c1)C(F)(F)F | 4 | 4 | [0.41589658 0.79453131 0.57938316 0.87734376] | [0.14967859 0.88671882 0.8323455 0.89921878] | 1H NMR | 500 MHz | CDCl3 | 7.32-7.27 (m, 2H), 7.24-7.18 (m, 3H), 7.16 (t, J = 7.2 Hz, 1H), 6.91 (d, J = 7.1 Hz, 2H), 6.77 (s, 1H), 6.63 (t, J = 2.5 Hz, 1H), 6.34 (s, 1H), 4.32-4.17 (m, 3H), 3.81 (s, 2H), 1.28 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.32, 7.27), ('m', [], '3H', 7.24, 7.18), ('t', ['7.2Hz'], '1H', 7.16, 7.16), ('d', ['7.1Hz'], '2H', 6.91, 6.91), ('s', [], '1H', 6.77, 6.77), ('t', ['2.5Hz'], '1H', 6.63, 6.63), ('s', [], '1H', 6.34, 6.34), ('m', [], '3H', 4.32, 4.17), ('s', [], '2H', 3.81, 3.81), ('t', ['7.1Hz'], '3H', 1.28, 1.28)] | 19 | 13 | 19 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2cc(Cl)ccc2Cc2ccccc2)c1)C(F)(F)F | 4 | 4 | [0.41589658 0.79453131 0.57938316 0.87734376] | [0.14967859 0.88671882 0.8323455 0.89921878] | 13C NMR | 126 MHz | CDCl3 | 165.68 (q, J = 2.5 Hz), 139.64, 138.43, 134.59, 131.43, 131.11, 127.51, 127.48, 127.36, 126.33, 125.33, 122.90 (q, J = 279.7 Hz), 121.58, 121.10, 111.50 (q, J = 2.0 Hz), 109.11, 60.83, 48.11 (q, J = 30.2 Hz), 35.68, 12.95 | null | [(165.68, 'q', 2.5), (139.64, None, None), (138.43, None, None), (134.59, None, None), (131.43, None, None), (131.11, None, None), (127.51, None, None), (127.48, None, None), (127.36, None, None), (126.33, None, None), (125.33, None, None), (122.9, 'q', 279.7), (121.58, None, None), (121.1, None, None), (111.5, 'q', 2.... | 22 | 20 | 20 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2cc(Cl)ccc2Cc2ccccc2)c1)C(F)(F)F | 4 | 4 | [0.41589658 0.79453131 0.57938316 0.87734376] | [0.14967859 0.88671882 0.8323455 0.89921878] | 19F NMR | 471 MHz | CDCl3 | -68.60 | null | [(-68.6, None, None)] | 3 | 1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.