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_anie.201906681 | C=C[C@H](c1nccc2ccccc12)C1CCCCC1 | 7 | 7 | [0.09389432 0.49296878 0.19855887 0.57890628] | [0.07456314 0.48632816 0.92182129 0.64140628] | 13C NMR | 100 MHz | CDCl3 | 26.26, 26.29, 26.55, 31.23, 31.69, 41.83, 53.68, 115.58, 118.74, 124.71, 126.89, 127.36, 127.51, 129.60, 136.42, 140.49, 141.99, 163.44 | null | [(26.26, None, None), (26.29, None, None), (26.55, None, None), (31.23, None, None), (31.69, None, None), (41.83, None, None), (53.68, None, None), (115.58, None, None), (118.74, None, None), (124.71, None, None), (126.89, None, None), (127.36, None, None), (127.51, None, None), (129.6, None, None), (136.42, None, None... | 18 | 16 | 18 |
10.1002_anie.201906681 | C=C1CCCC[C@@H]1c1nccc2ccccc12 | 7 | 7 | [0.08319313 0.68867192 0.18806479 0.77460942] | [0.06959226 0.67890629 0.92182129 0.83359381] | 1H NMR | 400 MHz | CDCl3 | 1.49-1.74 (m, 2H), 1.88-2.00 (m, 1H), 2.01-2.16 (m, 2H), 2.24-2.41 (m, 2H), 2.48-2.60 (m, 1H), 3.66-3.77 (m, 1H), 4.21 (d, J = 7.63 Hz, 1H), 4.63-4.78 (m, 1H), 7.48-7.58 (m, 2H), 7.59-7.69 (m, 1H), 7.81 (d, J = 8.39 Hz, 1H), 8.09 (d, J = 8.39 Hz, 1H), 8.55 (d, J = 6.10 Hz, 1H) | null | [('m', [], '2H', 1.74, 1.49), ('m', [], '1H', 2.0, 1.88), ('m', [], '2H', 2.16, 2.01), ('m', [], '2H', 2.41, 2.24), ('m', [], '1H', 2.6, 2.48), ('m', [], '1H', 3.77, 3.66), ('d', ['7.63Hz'], '1H', 4.21, 4.21), ('m', [], '1H', 4.78, 4.63), ('m', [], '2H', 7.58, 7.48), ('m', [], '1H', 7.69, 7.59), ('d', ['8.39Hz'], '1H',... | 17 | 12 | 17 |
10.1002_anie.201906681 | C=C1CCCC[C@@H]1c1nccc2ccccc12 | 7 | 7 | [0.08319313 0.68867192 0.18806479 0.77460942] | [0.06959226 0.67890629 0.92182129 0.83359381] | 13C NMR | 100 MHz | CDCl3 | 26.51, 28.56, 32.43, 36.97, 47.69, 108.82, 119.30, 125.48, 126.77, 127.29, 127.38, 129.55, 136.09, 141.84, 151.91, 162.53 | null | [(26.51, None, None), (28.56, None, None), (32.43, None, None), (36.97, None, None), (47.69, None, None), (108.82, None, None), (119.3, None, None), (125.48, None, None), (126.77, None, None), (127.29, None, None), (127.38, None, None), (129.55, None, None), (136.09, None, None), (141.84, None, None), (151.91, None, No... | 16 | 16 | 16 |
10.1002_anie.201906681 | CCC[C@@H](c1nc2c(cccc2)cc1)C=C | 8 | 8 | [0.0850572 0.65000006 0.21043373 0.70703132] | [0.07180154 0.64453125 0.92237353 0.81562504] | 1H NMR | 400 MHz | CDCl3 | 0.92 (t, J = 7.32 Hz, 3H), 1.27 (dq, J = 10.07, 6.82 Hz, 1H), 1.33-1.50 (m, 1H), 1.78-1.98 (m, 2H), 3.67 (q, J = 7.93 Hz, 1H), 5.05-5.23 (m, 2H), 6.12 (ddd, J = 17.55, 9.92, 7.93 Hz, 1H), 7.30 (d, J = 8.55 Hz, 1H), 7.42-7.54 (m, 1H), 7.68 (t, J = 7.63 Hz, 1H), 7.77 (d, J = 8.55 Hz, 1H), 8.07 (dd, J = 8.54, 3.05 Hz, 2H) | null | [('t', ['7.32Hz'], '3H', 0.92, 0.92), ('dq', ['10.07Hz', '6.82Hz'], '1H', 1.27, 1.27), ('m', [], '1H', 1.5, 1.33), ('m', [], '2H', 1.98, 1.78), ('q', ['7.93Hz'], '1H', 3.67, 3.67), ('m', [], '2H', 5.23, 5.05), ('ddd', ['17.55Hz', '9.92Hz', '7.93Hz'], '1H', 6.12, 6.12), ('d', ['8.55Hz'], '1H', 7.3, 7.3), ('m', [], '1H',... | 17 | 12 | 17 |
10.1002_anie.201906681 | CCC[C@@H](c1nc2c(cccc2)cc1)C=C | 8 | 8 | [0.0850572 0.65000006 0.21043373 0.70703132] | [0.07180154 0.64453125 0.92237353 0.81562504] | 13C NMR | 100 MHz | CDCl3 | 14.02, 20.62, 36.84, 52.94, 115.33, 120.36, 125.78, 126.96, 127.43, 129.11, 129.24, 136.32 140.73, 147.89, 164.27 | null | [(14.02, None, None), (136.32, None, None), (20.62, None, None), (36.84, None, None), (52.94, None, None), (115.33, None, None), (120.36, None, None), (125.78, None, None), (126.96, None, None), (127.43, None, None), (129.11, None, None), (129.24, None, None), (140.73, None, None), (147.89, None, None), (164.27, None, ... | 15 | 15 | 15 |
10.1002_anie.201906681 | CCC[C@@H](C=C)c1cc(-c2ccccc2)c2ccccc2n1 | 9 | 8 | [0.08961384 0.08686524 0.2174758 0.1654297 ] | [0.07677241 0.85312506 0.92182129 0.92187507] | 1H NMR | 500 MHz | CDCl3 | 0.93 (t, J = 6.87 Hz, 3H), 1.27-1.35 (m, 1H), 1.40-1.47 (m, 1H), 1.78-2.01 (m, 2H), 3.70 (q, J = 8.39 Hz, 1H), 5.07-5.24 (m, 2H), 6.14 (dt, J = 17.74, 8.68 Hz, 1H), 7.20-7.29 (m, 1H), 7.41-7.46 (m, 1H), 7.47-7.56 (m, 5H), 7.69 (t, J = 8.58 Hz, 1H), 7.86 (d, J = 9.92 Hz, 1H), 8.13 (d, J = 9.16 Hz, 1H) | null | [('t', ['6.87Hz'], '3H', 0.93, 0.93), ('m', [], '1H', 1.35, 1.27), ('m', [], '1H', 1.47, 1.4), ('m', [], '2H', 2.01, 1.78), ('q', ['8.39Hz'], '1H', 3.7, 3.7), ('m', [], '2H', 5.24, 5.07), ('dt', ['17.74Hz', '8.68Hz'], '1H', 6.14, 6.14), ('m', [], '1H', 7.29, 7.2), ('m', [], '1H', 7.46, 7.41), ('m', [], '5H', 7.56, 7.47... | 21 | 14 | 21 |
10.1002_anie.201906681 | CCC[C@@H](C=C)c1cc(-c2ccccc2)c2ccccc2n1 | 9 | 8 | [0.08961384 0.08686524 0.2174758 0.1654297 ] | [0.07677241 0.85312506 0.92182129 0.92187507] | 13C NMR | 125 MHz | CDCl3 | 14.05, 20.68, 36.88, 53.03, 115.45, 120.57, 125.52, 125.60, 125.87, 128.29, 128.50, 129.15, 129.48, 129.57, 138.38, 140.69, 148.69, 163.85 | null | [(14.05, None, None), (20.68, None, None), (36.88, None, None), (53.03, None, None), (115.45, None, None), (120.57, None, None), (125.52, None, None), (125.6, None, None), (125.87, None, None), (128.29, None, None), (128.5, None, None), (129.15, None, None), (129.48, None, None), (129.57, None, None), (138.38, None, No... | 21 | 19 | 18 |
10.1002_anie.201906681 | CCC[C@@H](c1nc2c(cc(C)cc2)cc1)C=C | 9 | 9 | [0.07801513 0.22734376 0.22465596 0.28359376] | [0.07345849 0.22519532 0.92182129 0.38066409] | 1H NMR | 400 MHz | CDCl3 | 0.92 (t, J = 7.32 Hz, 3H), 1.34-1.41 (m, 2H), 1.80-1.85 (m, 1H), 1.88-1.93 (m, 1H), 2.52 (s, 3H), 3.65 (q, J = 7.32 Hz, 1H), 5.06-5.19 (m, 2H), 6.11 (ddd, J = 17.55, 9.92, 7.32 Hz, 1H), 7.26 (d, J = 2.44 Hz, 1H), 7.48-7.56 (m, 2H), 7.98 (d, J = 7.93 Hz, 1H), 7.95 (d, J = 7.93 Hz, 1H) | null | [('t', ['7.32Hz'], '3H', 0.92, 0.92), ('m', [], '2H', 1.41, 1.34), ('m', [], '1H', 1.85, 1.8), ('m', [], '1H', 1.93, 1.88), ('s', [], '3H', 2.52, 2.52), ('q', ['7.32Hz'], '1H', 3.65, 3.65), ('m', [], '2H', 5.19, 5.06), ('ddd', ['17.55Hz', '9.92Hz', '7.32Hz'], '1H', 6.11, 6.11), ('d', ['2.44Hz'], '1H', 7.26, 7.26), ('m'... | 19 | 12 | 19 |
10.1002_anie.201906681 | CCC[C@@H](c1nc2c(cc(C)cc2)cc1)C=C | 9 | 9 | [0.07801513 0.22734376 0.22465596 0.28359376] | [0.07345849 0.22519532 0.92182129 0.38066409] | 13C NMR | 100 MHz | CDCl3 | 14.05, 20.64, 29.70, 36.88, 52.87, 115.22, 120.31, 126.34, 126.98, 128.79, 131.48, 135.54, 135.71, 140.87, 146.46, 163.33 | null | [(14.05, None, None), (20.64, None, None), (29.7, None, None), (36.88, None, None), (52.87, None, None), (115.22, None, None), (120.31, None, None), (126.34, None, None), (126.98, None, None), (128.79, None, None), (131.48, None, None), (135.54, None, None), (135.71, None, None), (140.87, None, None), (146.46, None, No... | 16 | 16 | 16 |
10.1002_anie.201906681 | CCC[C@@H](c1nc2c(cc(Br)cc2)cc1)C=C | 9 | 9 | [0.07925785 0.42031251 0.24136363 0.48281251] | [0.22783179 0.41875003 0.92126895 0.48593752] | 1H NMR | 500 MHz | CDCl3 | 0.92 (t, J = 7.25 Hz, 3H), 1.24-1.26 (m, 1H), 1.35-1.41 (m, 1H), 1.76-1.95 (m, 2H), 3.65 (q, J = 7.50 Hz, 1H), 5.08-5.18 (m, 2H), 6.09 (dt, J = 17.25, 8.58 Hz, 1H), 7.29-7.34 (m, 1H), 7.74 (d, J = 9.16 Hz, 1H), 7.93 (dt, J = 5.63, 2.72 Hz, 2H), 7.98 (d, J = 8.77 Hz, 1H) | null | [('t', ['7.25Hz'], '3H', 0.92, 0.92), ('m', [], '1H', 1.26, 1.24), ('m', [], '1H', 1.41, 1.35), ('m', [], '2H', 1.95, 1.76), ('q', ['7.50Hz'], '1H', 3.65, 3.65), ('m', [], '2H', 5.18, 5.08), ('dt', ['17.25Hz', '8.58Hz'], '1H', 6.09, 6.09), ('m', [], '1H', 7.34, 7.29), ('d', ['9.16Hz'], '1H', 7.74, 7.74), ('dt', ['5.63H... | 16 | 11 | 16 |
10.1002_anie.201906681 | CCC[C@@H](c1nc2c(cc(Br)cc2)cc1)C=C | 9 | 9 | [0.07925785 0.42031251 0.24136363 0.48281251] | [0.22783179 0.41875003 0.92126895 0.48593752] | 13C NMR | 125 MHz | CDCl3 | 14.00, 20.59, 36.72, 52.89, 115.59, 119.51, 121.32, 128.08, 129.46, 130.90, 132.66, 135.31, 140.42, 146.48, 164.79 | null | [(14.0, None, None), (20.59, None, None), (36.72, None, None), (52.89, None, None), (115.59, None, None), (119.51, None, None), (121.32, None, None), (128.08, None, None), (129.46, None, None), (130.9, None, None), (132.66, None, None), (135.31, None, None), (140.42, None, None), (146.48, None, None), (164.79, None, No... | 15 | 15 | 15 |
10.1002_anie.201906681 | CCC[C@H](C=C)c1ccc2cccc(OC)c2n1 | 9 | 9 | [0.07801513 0.61093756 0.20394398 0.66796882] | [0.07622009 0.61015628 0.92182129 0.76328131] | 1H NMR | 400 MHz | CDCl3 | 0.92 (t, J = 7.33 Hz, 3H), 1.20-1.32 (m, 1H), 1.39-1.52 (m, 1H), 1.79-1.92 (m, 2H), 3.82 (q, J = 7.33 Hz, 1H), 4.08 (s, 3H), 5.08-5.21 (m, 2H), 6.11 (ddd, J = 17.52, 10.19, 7.56 Hz, 1H), 7.04 (dd, J = 7.56, 1.14 Hz, 1H), 7.31-7.37 (m, 2H), 7.37-7.43 (m, 1H), 8.05 (d, J = 8.70 Hz, 1H) | null | [('t', ['7.33Hz'], '3H', 0.92, 0.92), ('m', [], '1H', 1.32, 1.2), ('m', [], '1H', 1.52, 1.39), ('m', [], '2H', 1.92, 1.79), ('q', ['7.33Hz'], '1H', 3.82, 3.82), ('s', [], '3H', 4.08, 4.08), ('m', [], '2H', 5.21, 5.08), ('ddd', ['17.52Hz', '10.19Hz', '7.56Hz'], '1H', 6.11, 6.11), ('dd', ['7.56Hz', '1.14Hz'], '1H', 7.04,... | 19 | 12 | 19 |
10.1002_anie.201906681 | CCC[C@H](C=C)c1ccc2cccc(OC)c2n1 | 9 | 9 | [0.07801513 0.61093756 0.20394398 0.66796882] | [0.07622009 0.61015628 0.92182129 0.76328131] | 13C NMR | 100 MHz | CDCl3 | 14.10, 20.63, 36.89, 52.80, 56.18, 107.87, 115.46, 119.41, 120.43, 125.83, 128.09, 136.27, 139.60, 140.54, 155.19, 163.42 | null | [(14.1, None, None), (20.63, None, None), (36.89, None, None), (52.8, None, None), (56.18, None, None), (107.87, None, None), (115.46, None, None), (119.41, None, None), (120.43, None, None), (125.83, None, None), (128.09, None, None), (136.27, None, None), (139.6, None, None), (140.54, None, None), (155.19, None, None... | 16 | 16 | 16 |
10.1002_anie.201906681 | CC(C)(C)[Si](C)(C)OC[C@H](C=C)c1nc2c(cccc2)cc1 | 9 | 9 | [0.07787705 0.80312501 0.24053514 0.86875006] | [0.07401082 0.80156253 0.92126895 0.92187507] | 1H NMR | 500 MHz | CDCl3 | -0.10 (s, 3H),-0.06 (s, 3H), 0.78 (s, 9H), 3.87 (q, J = 6.87 Hz, 1H), 4.01 (dd, J = 9.92, 6.10 Hz, 1H), 4.10-4.16 (m, 1H), 5.19 (dd, J = 13.73, 3.05 Hz, 2H), 6.18-6.28 (m, 1H), 7.34 (d, J = 8.39 Hz, 1H), 7.49 (d, J = 6.87 Hz, 1H), 7.67 (ddd, J = 8.39, 6.87, 1.53 Hz, 1H), 7.77 (d, J = 8.39 Hz, 1H), 8.06 (d, J = 8.39 Hz,... | null | [('s', [], '3H', -0.1, -0.1), ('s', [], '3H', -0.06, -0.06), ('s', [], '9H', 0.78, 0.78), ('q', ['6.87Hz'], '1H', 3.87, 3.87), ('dd', ['9.92Hz', '6.10Hz'], '1H', 4.01, 4.01), ('m', [], '1H', 4.16, 4.1), ('dd', ['13.73Hz', '3.05Hz'], '2H', 5.19, 5.19), ('m', [], '1H', 6.28, 6.18), ('d', ['8.39Hz'], '1H', 7.34, 7.34), ('... | 27 | 12 | 27 |
10.1002_anie.201906681 | CCC[C@@H](C=C)c1c2c(cccc2)c2c(cccc2)n1 | 10 | 10 | [0.08153617 0.38964847 0.19358799 0.48671876] | [0.07511545 0.38398438 0.92237353 0.5542969 ] | 1H NMR | 400 MHz | CDCl3 | 0.95 (t, J = 7.32 Hz, 3H), 1.33-1.52 (m, 2H), 1.91-2.03 (m, 1H), 2.10-2.21 (m, 1H), 4.37 (q, J = 7.32 Hz, 1H), 5.03-5.22 (m, 2H), 6.32 (ddd, J = 17.55, 9.61, 8.24 Hz, 1H), 7.56-7.62 (m, 1H), 7.63-7.72 (m, 2H), 7.79 (t, J = 7.63 Hz, 1H), 8.15 (d, J = 7.93 Hz, 1H), 8.33 (d, J = 7.93 Hz, 1H), 8.52 (d, J = 8.55 Hz, 1H), 8.... | null | [('t', ['7.32Hz'], '3H', 0.95, 0.95), ('m', [], '2H', 1.52, 1.33), ('m', [], '1H', 2.03, 1.91), ('m', [], '1H', 2.21, 2.1), ('q', ['7.32Hz'], '1H', 4.37, 4.37), ('m', [], '2H', 5.22, 5.03), ('ddd', ['17.55Hz', '9.61Hz', '8.24Hz'], '1H', 6.32, 6.32), ('m', [], '1H', 7.62, 7.56), ('m', [], '2H', 7.72, 7.63), ('t', ['7.63... | 19 | 14 | 19 |
10.1002_anie.201906681 | CCC[C@@H](C=C)c1c2c(cccc2)c2c(cccc2)n1 | 10 | 10 | [0.08153617 0.38964847 0.19358799 0.48671876] | [0.07511545 0.38398438 0.92237353 0.5542969 ] | 13C NMR | 100 MHz | CDCl3 | 14.12, 20.83, 36.63, 47.53, 115.14, 121.79, 122.52, 123.32, 125.13, 125.73, 126.30, 127.05, 128.40, 130.00, 133.11, 141.17, 143.78, 162.88 | null | [(14.12, None, None), (20.83, None, None), (36.63, None, None), (47.53, None, None), (115.14, None, None), (121.79, None, None), (122.52, None, None), (123.32, None, None), (125.13, None, None), (125.73, None, None), (126.3, None, None), (127.05, None, None), (128.4, None, None), (130.0, None, None), (133.11, None, Non... | 19 | 19 | 18 |
10.1002_anie.201906681 | CCC[C@@H](c1cccc(-c2ccccc2)n1)C=C | 10 | 10 | [0.07967209 0.59453128 0.20118238 0.65234375] | [0.07290617 0.59296879 0.92237353 0.74843751] | 1H NMR | 400 MHz | CDCl3 | 0.92 (t, J = 7.25 Hz, 3H), 1.30-1.45 (m, 2H), 1.69-1.82 (m, 1H), 1.90 (ddd, J = 12.97, 9.92, 6.10 Hz, 1H), 3.51 (q, J = 8.14 Hz, 1H), 5.04-5.15 (m, 2H), 6.02-6.17 (m, 1H), 7.06 (d, J = 7.63 Hz, 1H), 7.35-7.41 (m, 1H), 7.42-7.48 (m, 2H), 7.53 (d, J = 7.63 Hz, 1H), 7.65 (t, J = 7.63 Hz, 1H), 8.03 (d, J = 7.63 Hz, 2H) | null | [('t', ['7.25Hz'], '3H', 0.92, 0.92), ('m', [], '2H', 1.45, 1.3), ('m', [], '1H', 1.82, 1.69), ('ddd', ['12.97Hz', '9.92Hz', '6.10Hz'], '1H', 1.9, 1.9), ('q', ['8.14Hz'], '1H', 3.51, 3.51), ('m', [], '2H', 5.15, 5.04), ('m', [], '1H', 6.17, 6.02), ('d', ['7.63Hz'], '1H', 7.06, 7.06), ('m', [], '1H', 7.41, 7.35), ('m', ... | 19 | 12 | 19 |
10.1002_anie.201906681 | CCC[C@@H](c1cccc(-c2ccccc2)n1)C=C | 10 | 10 | [0.07967209 0.59453128 0.20118238 0.65234375] | [0.07290617 0.59296879 0.92237353 0.74843751] | 13C NMR | 100 MHz | CDCl3 | 14.05, 20.57, 37.07, 52.31, 114.63, 117.77, 120.49, 126.93, 128.60, 128.67, 136.91, 139.77, 141.56, 156.54, 163.76 | null | [(14.05, None, None), (20.57, None, None), (37.07, None, None), (52.31, None, None), (114.63, None, None), (117.77, None, None), (120.49, None, None), (126.93, None, None), (128.6, None, None), (128.67, None, None), (136.91, None, None), (139.77, None, None), (141.56, None, None), (156.54, None, None), (163.76, None, N... | 17 | 15 | 15 |
10.1002_anie.201906681 | CCC[C@@H](c1nccc(-c2ccc(Cl)cc2)c1)C=C | 11 | 11 | [0.08699032 0.16191407 0.17342832 0.29121094] | [0.1811608 0.15703126 0.92126895 0.31054688] | 1H NMR | 500 MHz | CDCl3 | 0.85 (t, J = 7.25 Hz, 3H), 1.17-1.20 (m, 1H), 1.24-1.36 (m, 1H), 1.66-1.73 (m, 1H), 1.77-1.85 (m, 1H), 3.44 (q, J = 7.63 Hz, 1H), 5.00-5.10 (m, 2H), 5.93-6.05 (m, 1H), 7.20-7.25 (m, 2H), 7.35-7.41 (m, 2H), 7.45-7.52 (m, 2H), 8.54 (d, J = 5.34 Hz, 1H) | null | [('t', ['7.25Hz'], '3H', 0.85, 0.85), ('m', [], '1H', 1.2, 1.17), ('m', [], '1H', 1.36, 1.24), ('m', [], '1H', 1.73, 1.66), ('m', [], '1H', 1.85, 1.77), ('q', ['7.63Hz'], '1H', 3.44, 3.44), ('m', [], '2H', 5.1, 5.0), ('m', [], '1H', 6.05, 5.93), ('m', [], '2H', 7.25, 7.2), ('m', [], '2H', 7.41, 7.35), ('m', [], '2H', 7... | 18 | 11 | 18 |
10.1002_anie.201906681 | CCC[C@@H](c1nccc(-c2ccc(Cl)cc2)c1)C=C | 11 | 11 | [0.08699032 0.16191407 0.17342832 0.29121094] | [0.1811608 0.15703126 0.92126895 0.31054688] | 13C NMR | 125 MHz | CDCl3 | 13.99, 20.60, 36.92, 52.17, 115.17, 119.16, 119.97, 128.32, 129.23, 135.12, 136.92, 140.89, 147.68, 149.79, 164.66 | null | [(13.99, None, None), (20.6, None, None), (36.92, None, None), (52.17, None, None), (115.17, None, None), (119.16, None, None), (119.97, None, None), (128.32, None, None), (129.23, None, None), (135.12, None, None), (136.92, None, None), (140.89, None, None), (147.68, None, None), (149.79, None, None), (164.66, None, N... | 17 | 15 | 15 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc2c(cccc2)cc1.[B-](F)(F)(F)F | 11 | 11 | [0.07808417 0.39277344 0.20905293 0.47578129] | [0.07718665 0.37421876 0.56557518 0.38828127] | 13C NMR | 125 MHz | DMSO-d6 | 13.41, 21.26, 33.62, 62.20, 122.99, 125.97, 127.25, 130.40, 131.19, 134.48, 136.89, 137.03, 139.47, 149.65 | null | [(13.41, None, None), (21.26, None, None), (33.62, None, None), (62.2, None, None), (122.99, None, None), (125.97, None, None), (127.25, None, None), (130.4, None, None), (131.19, None, None), (134.48, None, None), (136.89, None, None), (137.03, None, None), (139.47, None, None), (149.65, None, None)] | 15 | 15 | 14 |
10.1002_anie.201906681 | CCCC=CC[n+]1c(Br)cc2c(cccc2)c1.[B-](F)(F)(F)F | 11 | 11 | [0.07856745 0.58437501 0.21167646 0.67031251] | [0.07953401 0.58125004 0.92347821 0.71718751] | 13C NMR | 100 MHz | DMSO-d6 | 13.49, 21.25, 33.68, 62.34, 121.59, 122.65, 125.93, 127.47, 131.64, 132.07, 135.82, 135.89, 138.67, 139.90, 149.69 | null | [(13.49, None, None), (21.25, None, None), (33.68, None, None), (62.34, None, None), (121.59, None, None), (122.65, None, None), (125.93, None, None), (127.47, None, None), (131.64, None, None), (132.07, None, None), (135.82, None, None), (135.89, None, None), (138.67, None, None), (139.9, None, None), (149.69, None, N... | 15 | 15 | 15 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc(C#Cc2ccccc2)c2c(c1)cccc2.[B-](F)(F)(F)F | 12 | 12 | [0.08982096 0.35234378 0.22396556 0.48984377] | [0.07732473 0.29218751 0.92292587 0.44765626] | 13C NMR | 100 MHz | DMSO-d6 | 13.51, 21.26, 33.69, 62.50, 81.17, 100.24, 119.9, 120.47, 122.76, 125.24, 127.09, 129.09, 130.51, 131.37, 131.83, 132.05, 136.14, 137.40, 138.15, 139.73, 149.35 | null | [(13.51, None, None), (21.26, None, None), (33.69, None, None), (62.5, None, None), (81.17, None, None), (100.24, None, None), (119.9, None, None), (120.47, None, None), (122.76, None, None), (125.24, None, None), (127.09, None, None), (129.09, None, None), (130.51, None, None), (131.37, None, None), (131.83, None, Non... | 23 | 21 | 21 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc2ccccc2c(-c2ccccc2)c1.[B-](F)(F)(F)F | 12 | 12 | [0.07822225 0.53203128 0.21291917 0.63515626] | [0.08008633 0.51289067 0.67548678 0.52773439] | 1H NMR | 400 MHz | DMSO-d6 | 0.90 (t, J = 7.33 Hz, 3H), 1.38-1.50 (m, 2H), 2.11 (q, J = 6.87 Hz, 2H), 5.42 (d, J = 6.87 Hz, 2H), 5.95-6.04 (m, 1H), 6.15-6.26 (m, 1H), 7.63-7.74 (m, 5H), 8.07-8.17 (m, 2H), 8.23-8.31 (m, 1H), 8.65 (d, J = 7.78 Hz, 1H), 8.82 (s, 1H), 10.10 (s, 1H) | null | [('t', ['7.33Hz'], '3H', 0.9, 0.9), ('m', [], '2H', 1.5, 1.38), ('q', ['6.87Hz'], '2H', 2.11, 2.11), ('d', ['6.87Hz'], '2H', 5.42, 5.42), ('m', [], '1H', 6.04, 5.95), ('m', [], '1H', 6.26, 6.15), ('m', [], '5H', 7.74, 7.63), ('m', [], '2H', 8.17, 8.07), ('m', [], '1H', 8.31, 8.23), ('d', ['7.78Hz'], '1H', 8.65, 8.65), ... | 22 | 15 | 22 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc2ccccc2c(-c2ccccc2)c1.[B-](F)(F)(F)F | 12 | 12 | [0.07822225 0.53203128 0.21291917 0.63515626] | [0.08008633 0.51289067 0.67548678 0.52773439] | 13C NMR | 100 MHz | DMSO-d6 | 13.52, 21.37, 33.74, 62.33, 123.11, 125.04, 127.72, 129.24, 129.72, 130.07, 131.16, 131.23, 133.03, 133.83, 135.39, 137.45, 138.18, 139.79, 148.59 | null | [(13.52, None, None), (21.37, None, None), (33.74, None, None), (62.33, None, None), (123.11, None, None), (125.04, None, None), (127.72, None, None), (129.24, None, None), (129.72, None, None), (130.07, None, None), (131.16, None, None), (131.23, None, None), (133.03, None, None), (133.83, None, None), (135.39, None, ... | 21 | 19 | 19 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc(-c2ccc(Cl)cc2)c2ccccc2c1.[B-](F)(F)(F)F | 12 | 12 | [0.07863649 0.7363282 0.21126221 0.89218756] | [0.22866027 0.72109376 0.92126895 0.88984379] | 13C NMR | 100 MHz | DMSO-d6 | 13.49, 21.29, 33.67, 62.27, 123.02, 124.95, 127.64, 129.22, 131.22, 131.85, 131.91, 133.93, 134.68, 135.26, 136.91, 137.54, 139.53, 148.88 | null | [(13.49, None, None), (21.29, None, None), (33.67, None, None), (62.27, None, None), (123.02, None, None), (124.95, None, None), (127.64, None, None), (129.22, None, None), (131.22, None, None), (131.85, None, None), (131.91, None, None), (133.93, None, None), (134.68, None, None), (135.26, None, None), (136.91, None, ... | 21 | 19 | 18 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc(-c2ccc(F)cc2)c2ccccc2c1.[B-](F)(F)(F)F | 13 | 13 | [0.08367641 0.11328126 0.21733774 0.26835939] | [0.23418346 0.10488282 0.92237353 0.2904297 ] | 13C NMR | 125 MHz | DMSO-d6 | 13.48, 21.29, 33.66, 62.25, 116.22 (d, J = 21.94 Hz, 2C), 123.05, 125.01, 127.64, 129.39 (d, J = 3.81 Hz, 1C), 131.19, 132.37 (d, J = 8.58 Hz, 1C), 133.95, 135.45, 137.15, 137.50, 139.54, 148.70, 162.92 (d, J = 247.00 Hz, 1C) | null | [(13.48, None, None), (21.29, None, None), (33.66, None, None), (62.25, None, None), (116.22, 'd', 21.94), (123.05, None, None), (125.01, None, None), (127.64, None, None), (129.39, 'd', 3.81), (131.19, None, None), (132.37, 'd', 8.58), (133.95, None, None), (135.45, None, None), (137.15, None, None), (137.5, None, Non... | 21 | 19 | 18 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc(-c2cccc(C(F)(F)F)c2)c2ccccc2c1.[B-](F)(F)(F)F | 13 | 13 | [0.08340025 0.33203125 0.2167854 0.47109376] | [0.22313707 0.3294922 0.92237353 0.48125003] | 13C NMR | 100 MHz | DMSO-d6 | 13.45, 21.30, 33.67, 62.31, 123.05, 125.32, 126.29 (q, J = 267.41 Hz, 1C), 126.42 (q, J = 3.83 Hz, 1C), 126.60 (q, J = 3.83 Hz, 1C), 129.94 (q, J = 31.63 Hz, 1C), 130.29, 131.26, 131.28, 134.13, 134.33, 134.41, 135.34, 136.51, 137.74, 139.56, 149.17 | null | [(13.45, None, None), (21.3, None, None), (33.67, None, None), (62.31, None, None), (123.05, None, None), (125.32, None, None), (126.29, 'q', 267.41), (126.42, 'q', 3.83), (126.6, 'q', 3.83), (129.94, 'q', 31.63), (130.29, None, None), (131.26, None, None), (131.28, None, None), (134.13, None, None), (134.33, None, Non... | 22 | 22 | 21 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc(-c2c(Br)cccc2)c2c(cccc2)c1.[B-](F)(F)(F)F | 13 | 13 | [0.07691049 0.56367192 0.20836253 0.69882818] | [0.22755564 0.55156253 0.92237353 0.71484382] | 13C NMR | 100 MHz | DMSO-d6 | 13.28, 21.08, 33.47, 62.06, 122.81, 124.74, 127.43, 129.01, 131.01, 131.64, 131.70, 133.72, 134.47, 135.05, 136.70, 137.33, 139.32, 148.67 | null | [(13.28, None, None), (21.08, None, None), (33.47, None, None), (62.06, None, None), (122.81, None, None), (124.74, None, None), (127.43, None, None), (129.01, None, None), (131.01, None, None), (131.64, None, None), (131.7, None, None), (133.72, None, None), (134.47, None, None), (135.05, None, None), (136.7, None, No... | 21 | 21 | 18 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc2c(c(Br)ccc2)cc1.[B-](F)(F)(F)F | 14 | 14 | [0.07842937 0.12421876 0.21153837 0.22753908] | [0.07898169 0.24218752 0.53243601 0.25703126] | 13C NMR | 125 MHz | DMSO-d6 | 13.47, 21.26, 33.67, 62.28, 120.77, 122.80, 124.82, 128.63, 130.75, 132.08, 135.80, 136.17, 139.75, 140.31, 150.49 | null | [(13.47, None, None), (21.26, None, None), (33.67, None, None), (62.28, None, None), (120.77, None, None), (122.8, None, None), (124.82, None, None), (128.63, None, None), (130.75, None, None), (132.08, None, None), (135.8, None, None), (136.17, None, None), (139.75, None, None), (140.31, None, None), (150.49, None, No... | 15 | 15 | 15 |
10.1002_anie.201906681 | C1(C=CC=CC=1)CC/C=C/C[N+]1C=C2C(C=CC=C2)=CC=1.[B-](F)(F)(F)F | 14 | 14 | [0.07842937 0.31015627 0.21236686 0.41875003] | [0.07842937 0.43281251 0.76220093 0.44765626] | 1H NMR | 500 MHz | DMSO-d6 | 2.39-2.46 (m, 2H), 2.72 (t, J = 7.63 Hz, 2H), 5.30 (d, J = 6.87 Hz, 2H), 5.78-5.92 (m, 1H), 6.10 (dt, J = 14.88, 7.06 Hz, 1H), 7.10-7.16 (m, 1H), 7.16-7.29 (m, 4H), 8.10 (t, J = 8.58 Hz, 1H), 8.28 (t, J = 8.01 Hz, 1H), 8.37 (d, J = 8.01 Hz, 1H), 8.51 (d, J = 8.39 Hz, 1H), 8.56-8.65 (m, 2H), 9.97 (s, 1H) | null | [('m', [], '2H', 2.46, 2.39), ('t', ['7.63Hz'], '2H', 2.72, 2.72), ('d', ['6.87Hz'], '2H', 5.3, 5.3), ('m', [], '1H', 5.92, 5.78), ('dt', ['14.88Hz', '7.06Hz'], '1H', 6.1, 6.1), ('m', [], '1H', 7.16, 7.1), ('m', [], '4H', 7.29, 7.16), ('t', ['8.58Hz'], '1H', 8.1, 8.1), ('t', ['8.01Hz'], '1H', 8.28, 8.28), ('d', ['8.01H... | 20 | 15 | 20 |
10.1002_anie.201906681 | C1(C=CC=CC=1)CC/C=C/C[N+]1C=C2C(C=CC=C2)=CC=1.[B-](F)(F)(F)F | 14 | 14 | [0.07842937 0.31015627 0.21236686 0.41875003] | [0.07842937 0.43281251 0.76220093 0.44765626] | 13C NMR | 125 MHz | DMSO-d6 | 33.31, 34.10, 62.01, 123.47, 125.76, 125.89, 127.17, 127.25, 128.16, 128.35, 130.37, 131.20, 134.42, 136.91, 136.99, 138.78, 141.00, 149.62 | null | [(33.31, None, None), (34.1, None, None), (62.01, None, None), (123.47, None, None), (125.76, None, None), (125.89, None, None), (127.17, None, None), (127.25, None, None), (128.16, None, None), (128.35, None, None), (130.37, None, None), (131.2, None, None), (134.42, None, None), (136.91, None, None), (136.99, None, N... | 20 | 18 | 18 |
10.1002_anie.201906681 | C1C=CC2=C[N+](CC3=CCCCC3)=CC=C2C=1.[B-](F)(F)(F)F | 15 | 15 | [0.07787705 0.10585938 0.21153837 0.19257813] | [0.07677241 0.08701172 0.67327748 0.10234375] | 1H NMR | 400 MHz | DMSO-d6 | 1.47-1.62 (m, 4H), 1.85-1.92 (m, 2H), 2.05-2.12 (m, 2H), 5.28 (s, 2H), 5.96 (br. s., 1H), 8.11 (ddd, J = 8.24, 7.10, 1.14 Hz, 1H), 8.29 (ddd, J = 8.24, 6.87, 1.37 Hz, 1H), 8.39 (d, J = 8.24 Hz, 1H), 8.56 (d, J = 8.24 Hz, 1H), 8.63 (d, J = 6.87 Hz, 1H), 8.71 (dd, J = 6.87, 1.37 Hz, 1H), 10.06 (s, 1H) | null | [('m', [], '4H', 1.62, 1.47), ('m', [], '2H', 1.92, 1.85), ('m', [], '2H', 2.12, 2.05), ('s', [], '2H', 5.28, 5.28), ('brs', [], '1H', 5.96, 5.96), ('ddd', ['8.24Hz', '7.10Hz', '1.14Hz'], '1H', 8.11, 8.11), ('ddd', ['8.24Hz', '6.87Hz', '1.37Hz'], '1H', 8.29, 8.29), ('d', ['8.24Hz'], '1H', 8.39, 8.39), ('d', ['8.24Hz'],... | 18 | 13 | 18 |
10.1002_anie.201906681 | C1C=CC2=C[N+](CC3=CCCCC3)=CC=C2C=1.[B-](F)(F)(F)F | 15 | 15 | [0.07787705 0.10585938 0.21153837 0.19257813] | [0.07677241 0.08701172 0.67327748 0.10234375] | 13C NMR | 100 MHz | DMSO-d6 | 21.26, 21.65, 24.63, 25.09, 66.24, 126.07, 127.26, 127.33, 129.54, 130.57, 131.26, 131.81, 134.69, 137.03, 137.16, 149.87 | null | [(21.26, None, None), (21.65, None, None), (24.63, None, None), (25.09, None, None), (66.24, None, None), (126.07, None, None), (127.26, None, None), (127.33, None, None), (129.54, None, None), (130.57, None, None), (131.26, None, None), (131.81, None, None), (134.69, None, None), (137.03, None, None), (137.16, None, N... | 16 | 16 | 16 |
10.1002_anie.201906681 | C1(C=CC=CC=1)/C=C/C[N+]1C=C2C(C=CC=C2)=CC=1.[B-](F)(F)(F)F | 15 | 15 | [0.07490834 0.29316407 0.21789005 0.37675784] | [0.06683066 0.29257815 0.92347821 0.44648438] | 1H NMR | 500 MHz | DMSO-d6 | 5.57 (d, J = 7.63 Hz, 2H), 6.66-6.77 (m, 1H), 6.99 (d, J = 16.02 Hz, 1H), 7.31-7.36 (m, 1H), 7.40 (t, J = 7.25 Hz, 2H), 7.54 (d, J = 7.25 Hz, 2H), 8.11 (t, J = 7.82 Hz, 1H), 8.29 (t, J = 7.82 Hz, 1H), 8.38 (d, J = 8.39 Hz, 1H), 8.56 (d, J = 8.39 Hz, 1H), 8.64 (d, J = 7.25 Hz, 1H), 8.82 (d, J = 7.25 Hz, 1H), 10.12 (s, 1... | null | [('d', ['7.63Hz'], '2H', 5.57, 5.57), ('m', [], '1H', 6.77, 6.66), ('d', ['16.02Hz'], '1H', 6.99, 6.99), ('m', [], '1H', 7.36, 7.31), ('t', ['7.25Hz'], '2H', 7.4, 7.4), ('d', ['7.25Hz'], '2H', 7.54, 7.54), ('t', ['7.82Hz'], '1H', 8.11, 8.11), ('t', ['7.82Hz'], '1H', 8.29, 8.29), ('d', ['8.39Hz'], '1H', 8.38, 8.38), ('d... | 16 | 13 | 16 |
10.1002_anie.201906681 | C1(C=CC=CC=1)/C=C/C[N+]1C=C2C(C=CC=C2)=CC=1.[B-](F)(F)(F)F | 15 | 15 | [0.07490834 0.29316407 0.21789005 0.37675784] | [0.06683066 0.29257815 0.92347821 0.44648438] | 13C NMR | 125 MHz | DMSO-d6 | 62.28, 122.28, 126.04, 126.89, 127.32, 128.69, 128.78, 130.52, 131.24, 134.81, 135.33, 136.56, 136.99, 137.13, 150.01 | null | [(62.28, None, None), (122.28, None, None), (126.04, None, None), (126.89, None, None), (127.32, None, None), (128.69, None, None), (128.78, None, None), (130.52, None, None), (131.24, None, None), (134.81, None, None), (135.33, None, None), (136.56, None, None), (136.99, None, None), (137.13, None, None), (150.01, Non... | 18 | 16 | 15 |
10.1002_anie.201906681 | CC(C)=CCCC(C)=CC[n+]1ccc2ccccc2c1.[B-](F)(F)(F)F | 15 | 15 | [0.07815321 0.48203127 0.22783179 0.61250004] | [0.22092779 0.47968754 0.92347821 0.63203129] | 1H NMR | 500 MHz | DMSO-d6 | 1.55 (s, 3H), 1.59 (s, 3H), 1.90 (s, 3H), 2.09-2.19 (m, 4H), 5.07 (br. s., 1H), 5.39 (d, J = 7.25 Hz, 2H), 5.58-5.66 (m, 1H), 8.09 (t, J = 7.63 Hz, 1H), 8.28 (t, J = 7.63 Hz, 1H), 8.37 (d, J = 8.39 Hz, 1H), 8.54 (d, J = 8.39 Hz, 1H), 8.60 (d, J = 6.87 Hz, 1H), 8.68 (d, J = 6.87 Hz, 1H), 10.00 (s, 1H) | null | [('s', [], '3H', 1.55, 1.55), ('s', [], '3H', 1.59, 1.59), ('s', [], '3H', 1.9, 1.9), ('m', [], '4H', 2.19, 2.09), ('brs', [], '1H', 5.07, 5.07), ('d', ['7.25Hz'], '2H', 5.39, 5.39), ('m', [], '1H', 5.66, 5.58), ('t', ['7.63Hz'], '1H', 8.09, 8.09), ('t', ['7.63Hz'], '1H', 8.28, 8.28), ('d', ['8.39Hz'], '1H', 8.37, 8.37... | 24 | 14 | 24 |
10.1002_anie.201906681 | CC(C)=CCCC(C)=CC[n+]1ccc2ccccc2c1.[B-](F)(F)(F)F | 15 | 15 | [0.07815321 0.48203127 0.22783179 0.61250004] | [0.22092779 0.47968754 0.92347821 0.63203129] | 13C NMR | 125 MHz | DMSO-d6 | 25.18, 25.48, 31.75, 58.83, 119.16, 120.10, 122.31, 129.68, 129.90, 130.64, 135.44, 137.50, 143.57, 147.56, 149.28 | null | [(25.18, None, None), (25.48, None, None), (31.75, None, None), (58.83, None, None), (119.16, None, None), (120.1, None, None), (122.31, None, None), (129.68, None, None), (129.9, None, None), (130.64, None, None), (135.44, None, None), (137.5, None, None), (143.57, None, None), (147.56, None, None), (149.28, None, Non... | 19 | 18 | 15 |
10.1002_anie.201906681 | CCCC=CC[n+]1c2c(cc(Br)cc2)ccc1.[B-](F)(F)(F)F | 16 | 16 | [0.07981017 0.60546879 0.26097098 0.67578132] | [0.27947368 0.6039063 0.92126895 0.68671879] | 1H NMR | 400 MHz | DMSO-d6 | 0.95 (t, J = 7.32 Hz, 3H), 1.47 (dq, J = 14.65, 7.32 Hz, 2H), 2.31 (q, J = 7.32 Hz, 2H), 5.64-5.79 (m, 3H), 5.82-5.92 (m, 1H), 8.26 (dd, J = 8.54, 5.49 Hz, 1H), 8.38 (d, J = 9.77 Hz, 1H), 8.45 (dd, J = 9.46, 2.14 Hz, 1H), 8.80-8.87 (m, 1H), 9.22 (d, J = 7.93 Hz, 1H), 9.56 (d, J = 5.49 Hz, 1H) | null | [('t', ['7.32Hz'], '3H', 0.95, 0.95), ('dq', ['14.65Hz', '7.32Hz'], '2H', 1.47, 1.47), ('q', ['7.32Hz'], '2H', 2.31, 2.31), ('m', [], '3H', 5.79, 5.64), ('m', [], '1H', 5.92, 5.82), ('dd', ['8.54Hz', '5.49Hz'], '1H', 8.26, 8.26), ('d', ['9.77Hz'], '1H', 8.38, 8.38), ('dd', ['9.46Hz', '2.14Hz'], '1H', 8.45, 8.45), ('m',... | 17 | 12 | 17 |
10.1002_anie.201906681 | CCCC=CC[n+]1c2c(cc(Br)cc2)ccc1.[B-](F)(F)(F)F | 16 | 16 | [0.07981017 0.60546879 0.26097098 0.67578132] | [0.27947368 0.6039063 0.92126895 0.68671879] | 13C NMR | 100 MHz | DMSO-d6 | 13.64, 21.83, 29.20, 55.09, 121.30, 121.86, 123.13, 123.56, 130.97, 132.44, 136.58, 137.09, 137.99, 146.61, 149.87 | null | [(13.64, None, None), (21.83, None, None), (29.2, None, None), (55.09, None, None), (121.3, None, None), (121.86, None, None), (123.13, None, None), (123.56, None, None), (130.97, None, None), (132.44, None, None), (136.58, None, None), (137.09, None, None), (137.99, None, None), (146.61, None, None), (149.87, None, No... | 15 | 15 | 15 |
10.1002_anie.201906681 | CCCC=CC[n+]1c2c(cccc2)c2c(cccc2)c1.[B-](F)(F)(F)F | 17 | 17 | [0.07822225 0.51796876 0.21181453 0.62656256] | [0.21098606 0.51796876 0.92126895 0.63359378] | 13C NMR | 100 MHz | DMSO-d6 | 13.39, 21.30, 33.67, 59.33, 120.36, 122.54, 123.17, 123.73, 124.94, 125.92, 130.34, 130.37, 131.84, 132.93, 133.21, 134.42, 138.08, 138.18, 155.31 | null | [(13.39, None, None), (21.3, None, None), (33.67, None, None), (59.33, None, None), (120.36, None, None), (122.54, None, None), (123.17, None, None), (123.73, None, None), (124.94, None, None), (125.92, None, None), (130.34, None, None), (130.37, None, None), (131.84, None, None), (132.93, None, None), (133.21, None, N... | 19 | 19 | 19 |
10.1002_anie.201906681 | CCCC=CC[n+]1c(-c2ccccc2)cccc1.[B-](F)(F)(F)F | 17 | 17 | [0.09382528 0.70859381 0.23639275 0.77421878] | [0.25489544 0.70703132 0.92237353 0.78984378] | 1H NMR | 400 MHz | DMSO-d6 | 0.81 (t, J = 7.32 Hz, 3H), 1.25-1.35 (m, 2H), 1.93 (q, J = 7.12 Hz, 2H), 5.04 (d, J = 6.10 Hz, 2H), 5.44-5.62 (m, 2H), 7.53-7.82 (m, 5H), 8.09 (d, J = 7.93 Hz, 1H), 8.21 (t, J = 7.02 Hz, 1H), 8.67 (t, J = 7.63 Hz, 1H), 9.12 (d, J = 6.71 Hz, 1H) | null | [('t', ['7.32Hz'], '3H', 0.81, 0.81), ('m', [], '2H', 1.35, 1.25), ('q', ['7.12Hz'], '2H', 1.93, 1.93), ('d', ['6.10Hz'], '2H', 5.04, 5.04), ('m', [], '2H', 5.62, 5.44), ('m', [], '5H', 7.82, 7.53), ('d', ['7.93Hz'], '1H', 8.09, 8.09), ('t', ['7.02Hz'], '1H', 8.21, 8.21), ('t', ['7.63Hz'], '1H', 8.67, 8.67), ('d', ['6.... | 20 | 13 | 20 |
10.1002_anie.201906681 | CCCC=CC[n+]1c(-c2ccccc2)cccc1.[B-](F)(F)(F)F | 17 | 17 | [0.09382528 0.70859381 0.23639275 0.77421878] | [0.25489544 0.70703132 0.92237353 0.78984378] | 13C NMR | 100 MHz | DMSO-d6 | 13.44, 21.24, 33.57, 59.94, 122.70, 127.28, 129.00, 129.07, 130.46, 131.06, 131.72, 138.09, 145.49, 145.79, 154.91 | null | [(13.44, None, None), (21.24, None, None), (33.57, None, None), (59.94, None, None), (122.7, None, None), (127.28, None, None), (129.0, None, None), (129.07, None, None), (130.46, None, None), (131.06, None, None), (131.72, None, None), (138.09, None, None), (145.49, None, None), (145.79, None, None), (154.91, None, No... | 17 | 15 | 15 |
10.1002_anie.201906681 | CCCC=CC[n+]1ccc(-c2ccccc2)cc1.[B-](F)(F)(F)F | 17 | 17 | [0.07842937 0.88281257 0.20408206 0.97031256] | [0.09720824 0.87968753 0.92126895 0.92968757] | 13C NMR | 100 MHz | DMSO-d6 | 13.51, 21.36, 33.65, 61.34, 123.27, 124.66, 128.16, 128.33, 129.73, 132.16, 133.60, 139.29, 144.50, 154.97 | null | [(13.51, None, None), (21.36, None, None), (33.65, None, None), (61.34, None, None), (123.27, None, None), (124.66, None, None), (128.16, None, None), (128.33, None, None), (129.73, None, None), (132.16, None, None), (133.6, None, None), (139.29, None, None), (144.5, None, None), (154.97, None, None)] | 17 | 13 | 14 |
10.1002_anie.201906681 | CCCC=CC[n+]1ccc(-c2ccc(Cl)cc2)cc1 | 18 | 18 | [0.10500974 0.19570314 0.21098606 0.33320313] | [0.23086955 0.1888672 0.92237353 0.32402347] | 1H NMR | 400 MHz | DMSO-d6 | 0.88 (t, J = 7.25 Hz, 3H), 1.37-1.46 (m, 2H), 2.07 (q, J = 6.87 Hz, 2H), 5.19 (d, J = 6.87 Hz, 2H), 5.77-5.86 (m, 1H), 6.00-6.09 (m, 1H), 7.74 (d, J = 8.39 Hz, 2H), 8.11 (d, J = 9.16 Hz, 2H), 8.54 (d, J = 6.87 Hz, 2H), 9.06 (d, J = 7.63 Hz, 2H) | null | [('t', ['7.25Hz'], '3H', 0.88, 0.88), ('m', [], '2H', 1.46, 1.37), ('q', ['6.87Hz'], '2H', 2.07, 2.07), ('d', ['6.87Hz'], '2H', 5.19, 5.19), ('m', [], '1H', 5.86, 5.77), ('m', [], '1H', 6.09, 6.0), ('d', ['8.39Hz'], '2H', 7.74, 7.74), ('d', ['9.16Hz'], '2H', 8.11, 8.11), ('d', ['6.87Hz'], '2H', 8.54, 8.54), ('d', ['7.6... | 19 | 10 | 19 |
10.1002_anie.201906681 | CCCC=CC[n+]1ccc(-c2ccc(Cl)cc2)cc1 | 18 | 18 | [0.10500974 0.19570314 0.21098606 0.33320313] | [0.23086955 0.1888672 0.92237353 0.32402347] | 13C NMR | 100 MHz | DMSO-d6 | 13.50, 21.34, 33.62, 61.38, 123.26, 124.70, 129.73, 130.03, 132.44, 137.25, 139.23, 144.59, 153.64 | null | [(13.5, None, None), (21.34, None, None), (33.62, None, None), (61.38, None, None), (123.26, None, None), (124.7, None, None), (129.73, None, None), (130.03, None, None), (132.44, None, None), (137.25, None, None), (139.23, None, None), (144.59, None, None), (153.64, None, None)] | 17 | 13 | 13 |
10.1002_anie.201906681 | CCCC=CC[n+]1cc2c(cccc2)cc1.[B-](F)(F)(F)F | 18 | 18 | [0.07829129 0.36093752 0.22493213 0.42500001] | [0.07511545 0.35878908 0.92403055 0.49453126] | 13C NMR | 100 MHz | DMSO-d6 | 13.56, 21.89, 29.01, 57.29, 122.11, 126.02, 127.29, 130.44, 131.26, 134.73, 136.95, 136.99, 138.04, 149.73 | null | [(13.56, None, None), (21.89, None, None), (29.01, None, None), (57.29, None, None), (122.11, None, None), (126.02, None, None), (127.29, None, None), (130.44, None, None), (131.26, None, None), (134.73, None, None), (136.95, None, None), (136.99, None, None), (138.04, None, None), (149.73, None, None)] | 15 | 15 | 14 |
10.1002_anie.201906681 | CCCC=CC[n+]1c2c(cccc2)ccc1.[B-](F)(F)(F)F | 18 | 18 | [0.09886519 0.53359376 0.22617484 0.60078129] | [0.07718665 0.51484379 0.59760972 0.52890627] | 13C NMR | 100 MHz | DMSO-d6 | 13.67, 21.89, 29.23, 54.91, 119.04, 122.13, 122.38, 129.76, 130.03, 130.78, 135.59, 136.92, 137.56, 147.65, 149.42 | null | [(13.67, None, None), (21.89, None, None), (29.23, None, None), (54.91, None, None), (119.04, None, None), (122.13, None, None), (122.38, None, None), (129.76, None, None), (130.03, None, None), (130.78, None, None), (135.59, None, None), (136.92, None, None), (137.56, None, None), (147.65, None, None), (149.42, None, ... | 15 | 15 | 15 |
10.1002_anie.201906681 | CCCC=CC[n+]1ccc(-c2ccccc2)cc1.[B-](F)(F)(F)F | 18 | 18 | [0.07739377 0.70703132 0.17784689 0.78984378] | [0.08119097 0.68671879 0.68984706 0.70234379] | 13C NMR | 100 MHz | DMSO-d6 | 13.54, 21.92, 28.93, 56.45, 122.21, 124.65, 128.13, 129.72, 132.15, 133.55, 138.01, 144.58, 154.92 | null | [(13.54, None, None), (21.92, None, None), (28.93, None, None), (56.45, None, None), (122.21, None, None), (124.65, None, None), (128.13, None, None), (129.72, None, None), (132.15, None, None), (133.55, None, None), (138.01, None, None), (144.58, None, None), (154.92, None, None)] | 17 | 13 | 13 |
10.1002_anie.201906681 | CCCC=CCn1ccc2ccccc2c1=O | 19 | 19 | [0.07856745 0.62265631 0.18765055 0.70546876] | [0.19662574 0.62031254 0.92347821 0.70468756] | 1H NMR | 200 MHz | CDCl3 | 0.82 (t, J = 14.55 Hz, 3H), 1.29-1.40 (m, 2H), 1.99 (q, J = 6.28 Hz, 2H), 4.47-4.58 (m, 2H), 5.45-5.74 (m, 2H), 6.38-6.49 (m, 1H), 7.01 (d, J = 7.39 Hz, 1H), 7.41 (td, J = 7.91, 1.27 Hz, 2H), 7.56 (ddd, J = 8.16, 6.73, 1.43 Hz, 1H), 8.37 (d, J = 7.94 Hz, 1H) | null | [('t', ['14.55Hz'], '3H', 0.82, 0.82), ('m', [], '2H', 1.4, 1.29), ('q', ['6.28Hz'], '2H', 1.99, 1.99), ('m', [], '2H', 4.58, 4.47), ('m', [], '2H', 5.74, 5.45), ('m', [], '1H', 6.49, 6.38), ('d', ['7.39Hz'], '1H', 7.01, 7.01), ('td', ['7.91Hz', '1.27Hz'], '2H', 7.41, 7.41), ('ddd', ['8.16Hz', '6.73Hz', '1.43Hz'], '1H'... | 17 | 12 | 17 |
10.1002_anie.201906681 | CCCC=CCN1C(=O)c2c(cccc2)CC1 | 19 | 19 | [0.08139809 0.76484379 0.19027408 0.84765632] | [0.20711982 0.75859378 0.92292587 0.84296879] | 1H NMR | 200 MHz | CDCl3 | 0.75-0.91 (m, 3H), 1.24-1.44 (m, 2H), 1.88-2.05 (m, 2H), 2.83-2.97 (m, 2H), 3.35-3.52 (m, 2H), 4.07 (dd, J = 6.13, 1.07 Hz, 2H), 5.24-5.52 (m, 1H), 5.52-5.70 (m, 1H), 7.05-7.16 (m, 1H), 7.18-7.41 (m, 2H), 7.97-8.08 (m, 1H) | null | [('m', [], '3H', 0.91, 0.75), ('m', [], '2H', 1.44, 1.24), ('m', [], '2H', 2.05, 1.88), ('m', [], '2H', 2.97, 2.83), ('m', [], '2H', 3.52, 3.35), ('dd', ['6.13Hz', '1.07Hz'], '2H', 4.07, 4.07), ('m', [], '1H', 5.52, 5.24), ('m', [], '1H', 5.7, 5.52), ('m', [], '1H', 7.16, 7.05), ('m', [], '2H', 7.41, 7.18), ('m', [], '... | 19 | 12 | 19 |
10.1002_anie.201906681 | CC(C)=CCN1CCc2ccccc2C1=O | 20 | 20 | [0.07829129 0.10566407 0.18626975 0.18378907] | [0.20049198 0.10507813 0.92292587 0.18574219] | 1H NMR | 200 MHz | CDCl3 | 1.67 (s, 6H), 2.79-2.98 (m, 2H), 3.34-3.50 (m, 2H), 4.12 (d, J = 7.07 Hz, 2H), 5.17 (ddt, J = 8.51, 5.67, 1.44, 1.44 Hz, 1H), 7.04-7.13 (m, 1H), 7.20-7.39 (m, 2H), 7.98-8.06 (m, 1H) | null | [('s', [], '6H', 1.67, 1.67), ('m', [], '2H', 2.98, 2.79), ('m', [], '2H', 3.5, 3.34), ('d', ['7.07Hz'], '2H', 4.12, 4.12), ('ddt', ['8.51Hz', '5.67Hz', '1.44Hz', '1.44Hz'], '1H', 5.17, 5.17), ('m', [], '1H', 7.13, 7.04), ('m', [], '2H', 7.39, 7.2), ('m', [], '1H', 8.06, 7.98)] | 17 | 9 | 17 |
10.1002_chem.201605955 | C([C@H](O)c1ccccc1)(OCC)=O | 1 | 1 | [0.56415443 0.6320313 0.65716917 0.67734381] | [0.14508272 0.70898445 0.85381442 0.89687502] | 1H NMR | 500 MHz | CDCl3 | 1.23 (t, J = 7.2 Hz, 3H), 3.51 (d, J = 6.0 Hz, 1H), 4.17-4.26 (m, 2H), 5.16 (d, J = 6.0 Hz, 1H), 7.33-7.44 (m, 5H) | null | [('t', ['7.2Hz'], '3H', 1.23, 1.23), ('d', ['6.0Hz'], '1H', 3.51, 3.51), ('m', [], '2H', 4.26, 4.17), ('d', ['6.0Hz'], '1H', 5.16, 5.16), ('m', [], '5H', 7.44, 7.33)] | 12 | 7 | 12 |
10.1002_chem.201605955 | C([C@H](O)c1ccccc1)(OCC)=O | 1 | 1 | [0.56415443 0.6320313 0.65716917 0.67734381] | [0.14508272 0.70898445 0.85381442 0.89687502] | 13C NMR | 125 MHz | CDCl3 | 13.92, 62.05, 72.82, 126.43, 128.21, 128.44, 138.34, 173.52 | null | [(13.92, None, None), (62.05, None, None), (72.82, None, None), (126.43, None, None), (128.21, None, None), (128.44, None, None), (138.34, None, None), (173.52, None, None)] | 10 | 8 | 8 |
10.1002_chem.201605955 | O([Si](C)(C)C(C)(C)C)[C@@H](C1C=CC=CC=1)C(=O)OCC | 2 | 2 | [0.56112137 0.09213868 0.65818019 0.13906251] | [0.14457721 0.17089846 0.85431985 0.35957032] | 1H NMR | 300 MHz | CDCl3 | 0.05 (s, 3H), 0.12 (s, 3H), 0.93 (s, 9H), 1.22 (t, J = 7.1 Hz, 3H), 4.15 (q, J = 7.1 Hz, 2H), 5.23 (s, 1H), 7.50-7.27 (m, 5H) | null | [('s', [], '3H', 0.05, 0.05), ('s', [], '3H', 0.12, 0.12), ('s', [], '9H', 0.93, 0.93), ('t', ['7.1Hz'], '3H', 1.22, 1.22), ('q', ['7.1Hz'], '2H', 4.15, 4.15), ('s', [], '1H', 5.23, 5.23), ('m', [], '5H', 7.5, 7.27)] | 26 | 8 | 26 |
10.1002_chem.201605955 | O([Si](C)(C)C(C)(C)C)[C@@H](C1C=CC=CC=1)C(=O)OCC | 2 | 2 | [0.56112137 0.09213868 0.65818019 0.13906251] | [0.14457721 0.17089846 0.85431985 0.35957032] | 13C NMR | 75 MHz | CDCl3 | -6.01,-5.88, 14.05, 18.33, 25.69, 61.00, 74.45, 126.30, 127.97, 128.24, 139.24, 172.13 | null | [(-6.01, None, None), (-5.88, None, None), (14.05, None, None), (18.33, None, None), (25.69, None, None), (61.0, None, None), (74.45, None, None), (126.3, None, None), (127.97, None, None), (128.24, None, None), (139.24, None, None), (172.13, None, None)] | 16 | 11 | 12 |
10.1002_chem.201605955 | CC(C)(C)[Si](C)(C)OC(C=O)c1ccccc1 | 2 | 2 | [0.56718754 0.40625004 0.65818019 0.45468752] | [0.14508272 0.48554692 0.85381442 0.67460941] | 1H NMR | 500 MHz | CDCl3 | 0.04 (s, 3H), 0.12 (s, 3H), 0.95 (s, 9H), 5.01 (d, J = 2.1 Hz, 1H), 7.30-7.41 (m, 5H), 9.51 (d, J = 2.2 Hz, 1H) | null | [('s', [], '3H', 0.04, 0.04), ('s', [], '3H', 0.12, 0.12), ('s', [], '9H', 0.95, 0.95), ('d', ['2.1Hz'], '1H', 5.01, 5.01), ('m', [], '5H', 7.41, 7.3), ('d', ['2.2Hz'], '1H', 9.51, 9.51)] | 22 | 7 | 22 |
10.1002_chem.201605955 | CC(C)(C)[Si](C)(C)OC(C=O)c1ccccc1 | 2 | 2 | [0.56718754 0.40625004 0.65818019 0.45468752] | [0.14508272 0.48554692 0.85381442 0.67460941] | 13C NMR | 125 MHz | CDCl3 | -4.66,-4.54, 16.27, 25.71, 80.00, 126.40, 128.33, 128.69, 136.60, 199.40 | null | [(-4.66, None, None), (-4.54, None, None), (16.27, None, None), (25.71, None, None), (80.0, None, None), (126.4, None, None), (128.33, None, None), (128.69, None, None), (136.6, None, None), (199.4, None, None)] | 14 | 9 | 10 |
10.1002_chem.201605955 | C([C@@H](O[Si](C)(C)C(C)(C)C)C)(OC)=O | 2 | 2 | [0.56920958 0.74882816 0.64200373 0.78085944] | [0.14457721 0.80937503 0.85330888 0.88750003] | 1H NMR | 300 MHz | CDCl3 | 0.07 (s, 3H), 0.10 (s, 3H), 0.90 (s, 9H), 1.40 (d, J = 6.7 Hz, 3H), 3.72 (s, 3H), 4.33 (q, J = 6.7 Hz, 1H) | null | [('s', [], '3H', 0.07, 0.07), ('s', [], '3H', 0.1, 0.1), ('s', [], '9H', 0.9, 0.9), ('d', ['6.7Hz'], '3H', 1.4, 1.4), ('s', [], '3H', 3.72, 3.72), ('q', ['6.7Hz'], '1H', 4.33, 4.33)] | 22 | 5 | 22 |
10.1002_chem.201605955 | C([C@@H](O[Si](C)(C)C(C)(C)C)C)(OC)=O | 2 | 2 | [0.56920958 0.74882816 0.64200373 0.78085944] | [0.14457721 0.80937503 0.85330888 0.88750003] | 13C NMR | 75 MHz | CDCl3 | -5.02,-4.73, 18.51, 21.56, 25.91, 51.96, 68.50, 174.42 | null | [(-5.02, None, None), (-4.73, None, None), (18.51, None, None), (21.56, None, None), (25.91, None, None), (51.96, None, None), (68.5, None, None), (174.42, None, None)] | 10 | 7 | 8 |
10.1002_chem.201605955 | C([C@@H](C)c1ccccc1)=O | 7 | 7 | [0.61167284 0.15058595 0.71479782 0.20273438] | [0.14508272 0.23710939 0.85381442 0.42578129] | 1H NMR | 500 MHz | CDCl3 | 1.45 (d, J = 7.1 Hz, 3H), 3.64 (qd, J = 7.1, 1.3 Hz, 1H), 7.21-7.23 (m, 2H), 7.29-7.32 (m, 1H), 7.37-7.40 (m, 2H), 9.69 (d, J = 1.5 Hz, 1H) | null | [('d', ['7.1Hz'], '3H', 1.45, 1.45), ('qd', ['7.1Hz', '1.3Hz'], '1H', 3.64, 3.64), ('m', [], '2H', 7.23, 7.21), ('m', [], '1H', 7.32, 7.29), ('m', [], '2H', 7.4, 7.37), ('d', ['1.5Hz'], '1H', 9.69, 9.69)] | 10 | 6 | 10 |
10.1002_chem.201605955 | C([C@@H](C)c1ccccc1)=O | 7 | 7 | [0.61167284 0.15058595 0.71479782 0.20273438] | [0.14508272 0.23710939 0.85381442 0.42578129] | 13C NMR | 125 MHz | CDCl3 | 14.61, 53.02, 127.52, 128.30, 129.08, 137.76, 201.03 | null | [(14.61, None, None), (53.02, None, None), (127.52, None, None), (128.3, None, None), (129.08, None, None), (137.76, None, None), (201.03, None, None)] | 9 | 7 | 7 |
10.1002_chem.201605955 | CCOC(=O)[C@H](O)C1CCCCC1 | 8 | 8 | [0.57527575 0.17031252 0.67435665 0.21914064] | [0.14482997 0.25156252 0.85431985 0.43984377] | 1H NMR | 500 MHz | CDCl3 | 1.17-1.28 (m, 5H), 1.31 (t, J = 7.1 Hz, 3H), 1.44-1.45 (m, 1H), 1.64-1.79 (m, 5H), 2.65 (d, J = 6.3 Hz, 1H), 4.00 (dd, J = 6.2, 3.5 Hz, 1H), 4.25 (qd, J = 7.1, 1.3 Hz, 2H) | null | [('m', [], '5H', 1.28, 1.17), ('t', ['7.1Hz'], '3H', 1.31, 1.31), ('m', [], '1H', 1.45, 1.44), ('m', [], '5H', 1.79, 1.64), ('d', ['6.3Hz'], '1H', 2.65, 2.65), ('dd', ['6.2Hz', '3.5Hz'], '1H', 4.0, 4.0), ('qd', ['7.1Hz', '1.3Hz'], '2H', 4.25, 4.25)] | 18 | 8 | 18 |
10.1002_chem.201605955 | CCOC(=O)[C@H](O)C1CCCCC1 | 8 | 8 | [0.57527575 0.17031252 0.67435665 0.21914064] | [0.14482997 0.25156252 0.85431985 0.43984377] | 13C NMR | 125 MHz | CDCl3 | 14.26, 26.01, 26.05, 26.27, 26.34, 29.09, 42.01, 61.51, 74.82, 174.88 | null | [(14.26, None, None), (26.01, None, None), (26.05, None, None), (26.27, None, None), (26.34, None, None), (29.09, None, None), (42.01, None, None), (61.51, None, None), (74.82, None, None), (174.88, None, None)] | 10 | 8 | 10 |
10.1002_chem.201605955 | CC(C)(C)[Si](C)(C)OC(C=O)C1CCCCC1 | 8 | 8 | [0.57729783 0.80000005 0.67233461 0.85156258] | [0.1440717 0.88359378 0.85128684 0.8976563 ] | 1H NMR | 500 MHz | CDCl3 | 0.05 (s, 3H), 0.06 (s, 3H), 0.93 (s, 9H), 1.12-1.26 (m, 5H), 1.61-1.76 (m, 6H), 3.70 (dd, J = 5.1, 2.2 Hz, 1H), 9.59 (d, J = 2.2 Hz, 1H) | null | [('s', [], '3H', 0.05, 0.05), ('s', [], '3H', 0.06, 0.06), ('s', [], '9H', 0.93, 0.93), ('m', [], '5H', 1.26, 1.12), ('m', [], '6H', 1.76, 1.61), ('dd', ['5.1Hz', '2.2Hz'], '1H', 3.7, 3.7), ('d', ['2.2Hz'], '1H', 9.59, 9.59)] | 28 | 8 | 28 |
10.1002_chem.201605955 | CC(C)(C)[Si](C)(C)OC(C=O)C1CCCCC1 | 8 | 8 | [0.57729783 0.80000005 0.67233461 0.85156258] | [0.1440717 0.88359378 0.85128684 0.8976563 ] | 13C NMR | 125 MHz | CDCl3 | -4.82,-4.34, 18.45, 26.00, 26.20, 26.37, 26.43, 27.53, 29.23, 41.39, 82.01, 205.11 | null | [(-4.82, None, None), (-4.34, None, None), (18.45, None, None), (26.0, None, None), (26.2, None, None), (26.37, None, None), (26.43, None, None), (27.53, None, None), (29.23, None, None), (41.39, None, None), (82.01, None, None), (205.11, None, None)] | 14 | 9 | 12 |
10.1002_chem.201605955 | C(C[C@@H](O[Si](C(C)(C)C)(C)C)C)(OCC)=O | 9 | 9 | [0.59751842 0.37695316 0.68446694 0.40625004] | [0.14558825 0.45078127 0.85330888 0.66171881] | 1H NMR | 500 MHz | CDCl3 | 0.01 (s, 3H), 0.03 (s, 3H), 0.83 (s, 9H), 1.16 (d, J = 6.1 Hz, 3H), 1.23 (t, J = 7.1 Hz, 3H), 2.43 (dd, J = 14.5, 7.6 Hz, 1H), 2.43 (dd, J = 14.5, 7.6 Hz, 1H), 4.14-4.05 (m, 2H), 4.28-4.22 (m, 1H) | null | [('s', [], '3H', 0.01, 0.01), ('s', [], '3H', 0.03, 0.03), ('s', [], '9H', 0.83, 0.83), ('d', ['6.1Hz'], '3H', 1.16, 1.16), ('t', ['7.1Hz'], '3H', 1.23, 1.23), ('dd', ['14.5Hz', '7.6Hz'], '1H', 2.43, 2.43), ('dd', ['14.5Hz', '7.6Hz'], '1H', 2.43, 2.43), ('m', [], '2H', 4.14, 4.05), ('m', [], '1H', 4.28, 4.22)] | 26 | 7 | 26 |
10.1002_chem.201605955 | C(C[C@@H](O[Si](C(C)(C)C)(C)C)C)(OCC)=O | 9 | 9 | [0.59751842 0.37695316 0.68446694 0.40625004] | [0.14558825 0.45078127 0.85330888 0.66171881] | 13C NMR | 125 MHz | CDCl3 | -5.08,-4.56, 14.15, 17.90, 23.88, 25.69, 44.93, 60.16, 65.81, 171.54 | null | [(-5.08, None, None), (-4.56, None, None), (14.15, None, None), (17.9, None, None), (23.88, None, None), (25.69, None, None), (44.93, None, None), (60.16, None, None), (65.81, None, None), (171.54, None, None)] | 12 | 9 | 10 |
10.1002_chem.201605955 | C(C[C@@H](O[Si](C(C)(C)C)(C)C)C)=O | 9 | 9 | [0.56061584 0.70703133 0.63745406 0.73515628] | [0.14457721 0.78085944 0.85330888 0.90312503] | 1H NMR | 500 MHz | CDCl3 | 0.02 (s, 3H), 0.04 (s, 3H), 0.83 (s, 9H), 1.19 (d, J = 6.2 Hz, 3H), 2.38-2.55 (m, 2H), 4.32 (sextet, J = 6.0 Hz, 1H), 9.75 (t, J = 2.3 Hz, 1H) | null | [('s', [], '3H', 0.02, 0.02), ('s', [], '3H', 0.04, 0.04), ('s', [], '9H', 0.83, 0.83), ('d', ['6.2Hz'], '3H', 1.19, 1.19), ('m', [], '2H', 2.55, 2.38), ('hex', ['6.0Hz'], '1H', 4.32, 4.32), ('t', ['2.3Hz'], '1H', 9.75, 9.75)] | 22 | 6 | 22 |
10.1002_chem.201605955 | C(C[C@@H](O[Si](C(C)(C)C)(C)C)C)=O | 9 | 9 | [0.56061584 0.70703133 0.63745406 0.73515628] | [0.14457721 0.78085944 0.85330888 0.90312503] | 13C NMR | 125 MHz | CDCl3 | -5.03,-4.47, 17.87, 24.08, 25.65, 52.90, 64.48, 202.02 | null | [(-5.03, None, None), (-4.47, None, None), (17.87, None, None), (24.08, None, None), (25.65, None, None), (52.9, None, None), (64.48, None, None), (202.02, None, None)] | 10 | 7 | 8 |
10.1002_chem.201605955 | C(C[C@H](C)c1ccccc1)(OC)=O | 10 | 10 | [0.57173715 0.23789065 0.69407175 0.28398439] | [0.14356618 0.32382815 0.85330888 0.60039066] | 1H NMR | 500 MHz | CDCl3 | 1.32 (d, J = 7.0 Hz, 3H), 2.57 (dd, J = 15.2, 8.2 Hz, 1H), 2.65 (dd, J = 15.2, 6.9 Hz, 1H), 3.30 (sextet, J = 7.3 Hz, 1H), 3.63 (s, 3H), 7.25-7.21 (m, 3H), 7.33-7.30 (m, 2H) | null | [('d', ['7.0Hz'], '3H', 1.32, 1.32), ('dd', ['15.2Hz', '8.2Hz'], '1H', 2.57, 2.57), ('dd', ['15.2Hz', '6.9Hz'], '1H', 2.65, 2.65), ('hex', ['7.3Hz'], '1H', 3.3, 3.3), ('s', [], '3H', 3.63, 3.63), ('m', [], '3H', 7.25, 7.21), ('m', [], '2H', 7.33, 7.3)] | 14 | 7 | 14 |
10.1002_chem.201605955 | C(C[C@H](C)c1ccccc1)(OC)=O | 10 | 10 | [0.57173715 0.23789065 0.69407175 0.28398439] | [0.14356618 0.32382815 0.85330888 0.60039066] | 13C NMR | 125 MHz | CDCl3 | 21.69, 36.37, 42.66, 51.38, 126.33, 126.63, 128.43, 145.63, 172.73 | null | [(21.69, None, None), (36.37, None, None), (42.66, None, None), (51.38, None, None), (126.33, None, None), (126.63, None, None), (128.43, None, None), (145.63, None, None), (172.73, None, None)] | 11 | 9 | 9 |
10.1002_chem.201605955 | C[C@@H](CC=O)c1ccccc1 | 10 | 10 | [0.62178314 0.64453129 0.72693021 0.6945313 ] | [0.14508272 0.73281252 0.85381442 0.90000006] | 1H NMR | 500 MHz | CDCl3 | 1.33 (d, J = 7.0 Hz, 3H), 2.66 (ddd, J = 16.6, 7.7, 2.2 Hz, 1H), 2.76 (ddd, J = 16.6, 6.8, 1.8 Hz, 1H), 3.36 (dt, J = 14.3, 7.1 Hz, 1H), 7.22-7.24 (m, 3H), 7.30-7.33 (m, 2H), 9.71 (t, J = 2.0 Hz, 1H) | null | [('d', ['7.0Hz'], '3H', 1.33, 1.33), ('ddd', ['16.6Hz', '7.7Hz', '2.2Hz'], '1H', 2.66, 2.66), ('ddd', ['16.6Hz', '6.8Hz', '1.8Hz'], '1H', 2.76, 2.76), ('dt', ['14.3Hz', '7.1Hz'], '1H', 3.36, 3.36), ('m', [], '3H', 7.24, 7.22), ('m', [], '2H', 7.33, 7.3), ('t', ['2.0Hz'], '1H', 9.71, 9.71)] | 12 | 7 | 12 |
10.1002_chem.201605955 | C[C@@H](CC=O)c1ccccc1 | 10 | 10 | [0.62178314 0.64453129 0.72693021 0.6945313 ] | [0.14508272 0.73281252 0.85381442 0.90000006] | 13C NMR | 125 MHz | CDCl3 | 22.13, 34.28, 51.70, 126.50, 126.72, 128.64, 145.42, 201.80 | null | [(22.13, None, None), (34.28, None, None), (51.7, None, None), (126.5, None, None), (126.72, None, None), (128.64, None, None), (145.42, None, None), (201.8, None, None)] | 10 | 8 | 8 |
10.1002_chem.201605955 | C([C@@H]1CO1)=O | 11 | 11 | [0.57931987 0.1810547 0.64604785 0.20664063] | [0.14356618 0.24804689 0.85330888 0.5464844 ] | 1H NMR | 500 MHz | CDCl3 | 3.02 (dd, J = 5.2, 2.5 Hz, 1H), 3.13 (dd, J = 5.2, 4.5 Hz, 1H), 3.34 (ddd, J = 6.5, 4.5, 2.2 Hz, 1H), 8.94 (d, J = 6.5 Hz, 1H) | null | [('dd', ['5.2Hz', '2.5Hz'], '1H', 3.02, 3.02), ('dd', ['5.2Hz', '4.5Hz'], '1H', 3.13, 3.13), ('ddd', ['6.5Hz', '4.5Hz', '2.2Hz'], '1H', 3.34, 3.34), ('d', ['6.5Hz'], '1H', 8.94, 8.94)] | 4 | 3 | 4 |
10.1002_chem.201605955 | C([C@@H]1CO1)=O | 11 | 11 | [0.57931987 0.1810547 0.64604785 0.20664063] | [0.14356618 0.24804689 0.85330888 0.5464844 ] | 13C NMR | 125 MHz | CDCl3 | 44.51, 53.02, 198.13 | null | [(44.51, None, None), (53.02, None, None), (198.13, None, None)] | 3 | 3 | 3 |
10.1002_adsc.202200980 | CCc1ccc(C(=O)C(=O)c2cc(SC)c(C(=O)c3ccc(CC)cc3)o2)cc1 | 2 | 2 | [0.15105939 0.74921879 0.46146294 0.82421882] | [0.14857395 0.83906254 0.80417718 0.87343751] | 1H NMR | 400 MHz | CDCl3 | 8.12 (d, J = 8.0 Hz, 2H), 7.98 (d, J = 8.0 Hz, 2H), 7.41-7.30 (m, 5H), 2.77-2.69 (m, 4H), 2.50 (s, 3H), 1.29-1.25 (m, 6H) | null | [('d', ['8.0Hz'], '2H', 8.12, 8.12), ('d', ['8.0Hz'], '2H', 7.98, 7.98), ('m', [], '5H', 7.41, 7.3), ('m', [], '4H', 2.77, 2.69), ('s', [], '3H', 2.5, 2.5), ('m', [], '6H', 1.29, 1.25)] | 22 | 10 | 22 |
10.1002_adsc.202200980 | CCc1ccc(C(=O)C(=O)c2cc(SC)c(C(=O)c3ccc(CC)cc3)o2)cc1 | 2 | 2 | [0.15105939 0.74921879 0.46146294 0.82421882] | [0.14857395 0.83906254 0.80417718 0.87343751] | 13C NMR | 100 MHz | CDCl3 | 190.3, 181.3, 180.9, 152.8, 150.2, 149.2, 148.4, 137.1, 133.3, 130.5, 130.0, 129.9, 128.6, 128.1, 119.8, 29.2, 29.0, 15.9, 15.1, 15.0 | null | [(190.3, None, None), (181.3, None, None), (180.9, None, None), (152.8, None, None), (150.2, None, None), (149.2, None, None), (148.4, None, None), (137.1, None, None), (133.3, None, None), (130.5, None, None), (130.0, None, None), (129.9, None, None), (128.6, None, None), (128.1, None, None), (119.8, None, None), (29.... | 24 | 20 | 20 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2ccc(Br)cc2)oc1C(=O)c1ccc(Br)cc1 | 4 | 4 | [0.15188787 0.12207032 0.44572186 0.1966797 ] | [0.14912627 0.21132814 0.83510709 0.24648439] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 8.4 Hz, 2H), 7.94 (d, J = 8.4 Hz, 2H), 7.68 (dd, J = 17.9, 8.4 Hz, 4H), 7.46 (s, 1H), 2.53 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 8.07, 8.07), ('d', ['8.4Hz'], '2H', 7.94, 7.94), ('dd', ['17.9Hz', '8.4Hz'], '4H', 7.68, 7.68), ('s', [], '1H', 7.46, 7.46), ('s', [], '3H', 2.53, 2.53)] | 12 | 6 | 12 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2ccc(Br)cc2)oc1C(=O)c1ccc(Br)cc1 | 4 | 4 | [0.15188787 0.12207032 0.44572186 0.1966797 ] | [0.14912627 0.21132814 0.83510709 0.24648439] | 13C NMR | 100 MHz | CDCl3 | 189.0, 179.4, 176.2, 149.1, 148.0, 146.8, 142.4, 138.1, 134.3, 132.5, 132.0, 131.6, 131.2, 128.6, 120.1, 15.9 | null | [(189.0, None, None), (179.4, None, None), (176.2, None, None), (149.1, None, None), (148.0, None, None), (146.8, None, None), (142.4, None, None), (138.1, None, None), (134.3, None, None), (132.5, None, None), (132.0, None, None), (131.6, None, None), (131.2, None, None), (128.6, None, None), (120.1, None, None), (15.... | 20 | 16 | 16 |
10.1002_adsc.202200980 | C(c1ccc(C(=O)C(=O)c2cc(SC)c(C(=O)c3ccc(C(F)(F)F)cc3)o2)cc1)(F)(F)F | 4 | 4 | [0.1516117 0.43789064 0.46532916 0.51289067] | [0.14898819 0.52773439 0.70365505 0.56289064] | 1H NMR | 400 MHz | CDCl3 | 8.30 (d, J = 8.0 Hz, 2H), 8.21 (d, J = 8.0 Hz, 2H), 7.81 (dd, J = 12.4, 8.4 Hz, 4H), 7.52 (s, 1H), 2.56 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 8.3, 8.3), ('d', ['8.0Hz'], '2H', 8.21, 8.21), ('dd', ['12.4Hz', '8.4Hz'], '4H', 7.81, 7.81), ('s', [], '1H', 7.52, 7.52), ('s', [], '3H', 2.56, 2.56)] | 12 | 6 | 12 |
10.1002_adsc.202200980 | C(c1ccc(C(=O)C(=O)c2cc(SC)c(C(=O)c3ccc(C(F)(F)F)cc3)o2)cc1)(F)(F)F | 4 | 4 | [0.1516117 0.43789064 0.46532916 0.51289067] | [0.14898819 0.52773439 0.70365505 0.56289064] | 13C NMR | 101 MHz | CDCl3 | 188.7, 180.5, 178.9, 149.2, 147.9, 138.8, 138.4, 136.5, 136.2, 134.8, 130.7, 130.1, 126.1 (q, J = 3.7 Hz), 125.7 (q, J = 3.5 Hz), 120.4, 15.9 | null | [(188.7, None, None), (180.5, None, None), (178.9, None, None), (149.2, None, None), (147.9, None, None), (138.8, None, None), (138.4, None, None), (136.5, None, None), (136.2, None, None), (134.8, None, None), (130.7, None, None), (130.1, None, None), (126.1, 'q', 3.7), (125.7, 'q', 3.5), (120.4, None, None), (15.9, N... | 22 | 18 | 16 |
10.1002_adsc.202200980 | COc1cccc(C(=O)C(=O)c2cc(SC)c(C(=O)c3cccc(OC)c3)o2)c1 | 4 | 4 | [0.15050707 0.77421878 0.46201528 0.84921881] | [0.14967859 0.86406253 0.83510709 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 7.7 Hz, 1H), 7.71 (s, 1H), 7.59 (d, J = 8.8 Hz, 2H), 7.46-7.37 (m, 3H), 7.23 (s, 1H), 7.14 (d, J = 8.2 Hz, 1H), 3.88 (s, 6H), 2.52 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 7.8, 7.8), ('s', [], '1H', 7.71, 7.71), ('d', ['8.8Hz'], '2H', 7.59, 7.59), ('m', [], '3H', 7.46, 7.37), ('s', [], '1H', 7.23, 7.23), ('d', ['8.2Hz'], '1H', 7.14, 7.14), ('s', [], '6H', 3.88, 3.88), ('s', [], '3H', 2.52, 2.52)] | 18 | 12 | 18 |
10.1002_adsc.202200980 | COc1cccc(C(=O)C(=O)c2cc(SC)c(C(=O)c3cccc(OC)c3)o2)c1 | 4 | 4 | [0.15050707 0.77421878 0.46201528 0.84921881] | [0.14967859 0.86406253 0.83510709 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 190.5, 181.2, 180.6, 160.1, 159.6, 149.3, 148.2, 137.7, 136.8, 133.3, 130.1, 129.6, 123.4, 122.5, 122.3, 120.4, 119.5, 113.5, 113.3, 55.5, 55.4, 15.9 | null | [(190.5, None, None), (181.2, None, None), (180.6, None, None), (160.1, None, None), (159.6, None, None), (149.3, None, None), (148.2, None, None), (137.7, None, None), (136.8, None, None), (133.3, None, None), (130.1, None, None), (129.6, None, None), (123.4, None, None), (122.5, None, None), (122.3, None, None), (120... | 22 | 22 | 22 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2cccc(F)c2)oc1C(=O)c1cccc(F)c1 | 5 | 5 | [0.15202594 0.30625002 0.43025691 0.38125001] | [0.14857395 0.39667969 0.82847927 0.43125002] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 7.7 Hz, 1H), 7.86 (d, J = 8.3 Hz, 2H), 7.79 (d, J = 8.9 Hz, 1H), 7.58-7.45 (m, 3H), 7.41 (t, J = 8.1 Hz, 1H), 7.31 (t, J = 8.2 Hz, 1H), 2.54 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 8.02, 8.02), ('d', ['8.3Hz'], '2H', 7.86, 7.86), ('d', ['8.9Hz'], '1H', 7.79, 7.79), ('m', [], '3H', 7.58, 7.45), ('t', ['8.1Hz'], '1H', 7.41, 7.41), ('t', ['8.2Hz'], '1H', 7.31, 7.31), ('s', [], '3H', 2.54, 2.54)] | 12 | 10 | 12 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2cccc(F)c2)oc1C(=O)c1cccc(F)c1 | 5 | 5 | [0.15202594 0.30625002 0.43025691 0.38125001] | [0.14857395 0.39667969 0.82847927 0.43125002] | 13C NMR | 100 MHz | CDCl3 | 188.9, 180.1, 179.5, 164.0 (d, J = 20.5 Hz), 161.5 (d, J = 18.5 Hz), 149.2, 147.9, 138.4, 137.5 (d, J = 6.9 Hz), 134.1 (d, J = 6.6 Hz), 130.9 (d, J = 7.6 Hz), 130.3 (d, J = 7.7 Hz), 126.4 (d, J = 3.0 Hz), 125.6 (d, J = 3.0 Hz), 122.5 (d, J = 21.5 Hz), 120.4 (d, J = 21.5 Hz), 120.1, 116.7 (d, J = 8.8 Hz), 116.5 (d, J = ... | null | [(188.9, None, None), (180.1, None, None), (179.5, None, None), (164.0, 'd', 20.5), (161.5, 'd', 18.5), (149.2, None, None), (147.9, None, None), (138.4, None, None), (137.5, 'd', 6.9), (134.1, 'd', 6.6), (130.9, 'd', 7.6), (130.3, 'd', 7.7), (126.4, 'd', 3.0), (125.6, 'd', 3.0), (122.5, 'd', 21.5), (120.4, 'd', 21.5),... | 20 | 20 | 20 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2cccc(Cl)c2)oc1C(=O)c1cccc(Cl)c1 | 5 | 5 | [0.1516117 0.70390628 0.44323638 0.77890631] | [0.14802163 0.79335939 0.83068853 0.82812507] | 1H NMR | 400 MHz | CDCl3 | 8.14 (s, 1H), 8.08 (d, J = 11.2 Hz, 2H), 7.95 (d, J = 7.8 Hz, 1H), 7.67 (d, J = 8.0 Hz, 1H), 7.57 (d, J = 7.9 Hz, 1H), 7.52-7.43 (m, 3H), 2.54 (s, 3H) | null | [('s', [], '1H', 8.14, 8.14), ('d', ['11.2Hz'], '2H', 8.08, 8.08), ('d', ['7.8Hz'], '1H', 7.95, 7.95), ('d', ['8.0Hz'], '1H', 7.67, 7.67), ('d', ['7.9Hz'], '1H', 7.57, 7.57), ('m', [], '3H', 7.52, 7.43), ('s', [], '3H', 2.54, 2.54)] | 12 | 10 | 12 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2cccc(Cl)c2)oc1C(=O)c1cccc(Cl)c1 | 5 | 5 | [0.1516117 0.70390628 0.44323638 0.77890631] | [0.14802163 0.79335939 0.83068853 0.82812507] | 13C NMR | 100 MHz | CDCl3 | 188.9, 180.0, 179.4, 149.2, 147.9, 138.4, 137.0, 135.5, 135.2, 134.9, 133.6, 133.2, 130.4, 130.0, 129.9, 129.7, 128.5, 127.8, 119.9, 15.8 | null | [(188.9, None, None), (180.0, None, None), (179.4, None, None), (149.2, None, None), (147.9, None, None), (138.4, None, None), (137.0, None, None), (135.5, None, None), (135.2, None, None), (134.9, None, None), (133.6, None, None), (133.2, None, None), (130.4, None, None), (130.0, None, None), (129.9, None, None), (129... | 20 | 20 | 20 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2cccc(Br)c2)oc1C(=O)c1cccc(Br)c1 | 6 | 6 | [0.15188787 0.25859376 0.44461718 0.33281253] | [0.14857395 0.34824221 0.83455475 0.38261722] | 1H NMR | 400 MHz | CDCl3 | 8.29 (t, J = 1.6 Hz, 1H), 8.22 (t, J = 1.6 Hz, 1H), 8.13 (d, J = 7.9 Hz, 1H), 8.00 (d, J = 7.8 Hz, 1H), 7.84-7.80 (m, 1H), 7.74-7.70 (m, 1H), 7.47 (s, 1H), 7.41 (dt, J = 14.3, 7.9 Hz, 2H), 2.54 (s, 3H) | null | [('t', ['1.6Hz'], '1H', 8.29, 8.29), ('t', ['1.6Hz'], '1H', 8.22, 8.22), ('d', ['7.9Hz'], '1H', 8.13, 8.13), ('d', ['7.8Hz'], '1H', 8.0, 8.0), ('m', [], '1H', 7.84, 7.8), ('m', [], '1H', 7.74, 7.7), ('s', [], '1H', 7.47, 7.47), ('dt', ['14.3Hz', '7.9Hz'], '2H', 7.41, 7.41), ('s', [], '3H', 2.54, 2.54)] | 12 | 10 | 12 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2cccc(Br)c2)oc1C(=O)c1cccc(Br)c1 | 6 | 6 | [0.15188787 0.25859376 0.44461718 0.33281253] | [0.14857395 0.34824221 0.83455475 0.38261722] | 13C NMR | 100 MHz | CDCl3 | 188.7, 179.9, 179.4, 149.2, 147.8, 138.4, 138.1, 137.2, 136.1, 133.8, 132.9, 132.6, 130.6, 130.2, 128.9, 128.2, 123.4, 122.8, 119.8, 15.9 | null | [(188.7, None, None), (179.9, None, None), (179.4, None, None), (149.2, None, None), (147.8, None, None), (138.4, None, None), (138.1, None, None), (137.2, None, None), (136.1, None, None), (133.8, None, None), (132.9, None, None), (132.6, None, None), (130.6, None, None), (130.2, None, None), (128.9, None, None), (128... | 20 | 20 | 20 |
10.1002_adsc.202200980 | C(c1cccc(C(=O)C(=O)c2cc(SC)c(C(=O)c3cccc(C(F)(F)F)c3)o2)c1)(F)(F)F | 6 | 6 | [0.15188787 0.61445317 0.46670996 0.6894532 ] | [0.14912627 0.70468756 0.70475968 0.73984381] | 1H NMR | 400 MHz | CDCl3 | 8.47 (s, 1H), 8.40 (d, J = 7.9 Hz, 1H), 8.36 (s, 1H), 8.28 (d, J = 8.0 Hz, 1H), 7.95 (d, J = 7.8 Hz, 1H), 7.85 (d, J = 7.8 Hz, 1H), 7.69 (dt, J = 15.2, 7.8 Hz, 2H), 7.53 (s, 1H), 2.56 (s, 3H) | null | [('s', [], '1H', 8.47, 8.47), ('d', ['7.9Hz'], '1H', 8.4, 8.4), ('s', [], '1H', 8.36, 8.36), ('d', ['8.0Hz'], '1H', 8.28, 8.28), ('d', ['7.8Hz'], '1H', 7.95, 7.95), ('d', ['7.8Hz'], '1H', 7.85, 7.85), ('dt', ['15.2Hz', '7.8Hz'], '2H', 7.69, 7.69), ('s', [], '1H', 7.53, 7.53), ('s', [], '3H', 2.56, 2.56)] | 12 | 10 | 12 |
10.1002_adsc.202200980 | C(c1cccc(C(=O)C(=O)c2cc(SC)c(C(=O)c3cccc(C(F)(F)F)c3)o2)c1)(F)(F)F | 6 | 6 | [0.15188787 0.61445317 0.46670996 0.6894532 ] | [0.14912627 0.70468756 0.70475968 0.73984381] | 13C NMR | 100 MHz | CDCl3 | 188.4, 179.9, 179.0, 149.3, 147.7, 138.7, 136.1, 133.4, 132.8, 132.6, 131.8 (d, J = 33.4 Hz), 131.5 (dd, J = 6.9, 3.3 Hz), 131.2 (d, J = 33.0 Hz), 129.8, 129.6 (q, J = 3.5 Hz), 129.3, 127.0 (dd, J = 7.5, 3.7 Hz), 126.7 (dd, J = 7.8, 3.8 Hz), 120.0, 15.8 | null | [(188.4, None, None), (179.9, None, None), (179.0, None, None), (149.3, None, None), (147.7, None, None), (138.7, None, None), (136.1, None, None), (133.4, None, None), (132.8, None, None), (132.6, None, None), (131.8, 'd', 33.4), (131.5, 'dd', [6.9, 3.3]), (131.2, 'd', 33.0), (129.8, None, None), (129.6, 'q', 3.5), (1... | 22 | 22 | 20 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2ccccc2F)oc1C(=O)c1ccccc1F | 7 | 7 | [0.15119747 0.16904297 0.38441438 0.24414064] | [0.14802163 0.2591797 0.82847927 0.29355471] | 1H NMR | 400 MHz | CDCl3 | 7.93 (td, J = 7.9, 1.7 Hz, 1H), 7.70-7.59 (m, 2H), 7.52-7.44 (m, 1H), 7.41 (s, 1H), 7.33 (t, J = 7.6 Hz, 1H), 7.22-7.13 (m, 2H), 7.09-6.96 (m, 1H), 2.54 (s, 3H) | null | [('td', ['7.9Hz', '1.7Hz'], '1H', 7.93, 7.93), ('m', [], '2H', 7.7, 7.59), ('m', [], '1H', 7.52, 7.44), ('s', [], '1H', 7.41, 7.41), ('t', ['7.6Hz'], '1H', 7.33, 7.33), ('m', [], '2H', 7.22, 7.13), ('m', [], '1H', 7.09, 6.96), ('s', [], '3H', 2.54, 2.54)] | 12 | 10 | 12 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2ccccc2F)oc1C(=O)c1ccccc1F | 7 | 7 | [0.15119747 0.16904297 0.38441438 0.24414064] | [0.14802163 0.2591797 0.82847927 0.29355471] | 13C NMR | 100 MHz | CDCl3 | 188.9, 180.4, 180.1, 162.8 (d, J = 246.3 Hz), 160.3 (d, J = 243.6 Hz), 148.9 (d, J = 2.2 Hz), 147.7, 137.1 (d, J = 9.2 Hz), 136.8, 133.9 (d, J = 8.7 Hz), 130.9, 130.5 (d, J = 2.4 Hz), 125.2 (d, J = 13.8 Hz), 125.0 (d, J = 3.3 Hz), 124.2 (d, J = 3.6 Hz), 121.6 (d, J = 11.0 Hz), 119.0, 116.6 (d, J = 21.5 Hz), 116.3 (d, J... | null | [(188.9, None, None), (180.4, None, None), (180.1, None, None), (162.8, 'd', 246.3), (160.3, 'd', 243.6), (148.9, 'd', 2.2), (147.7, None, None), (137.1, 'd', 9.2), (136.8, None, None), (133.9, 'd', 8.7), (130.9, None, None), (130.5, 'd', 2.4), (125.2, 'd', 13.8), (125.0, 'd', 3.3), (124.2, 'd', 3.6), (121.6, 'd', 11.0... | 20 | 20 | 20 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2ccc(F)c(F)c2)oc1C(=O)c1ccc(F)c(F)c1 | 7 | 7 | [0.15188787 0.56796877 0.43909399 0.64218756] | [0.14802163 0.65703128 0.65836486 0.69296881] | 1H NMR | 400 MHz | CDCl3 | 8.07 (t, J = 9.2 Hz, 2H), 7.97 (t, J = 8.8 Hz, 1H), 7.91 (d, J = 4.4 Hz, 1H), 7.48 (s, 1H), 7.33 (p, J = 9.0 Hz, 2H), 2.54 (s, 3H) | null | [('t', ['9.2Hz'], '2H', 8.07, 8.07), ('t', ['8.8Hz'], '1H', 7.97, 7.97), ('d', ['4.4Hz'], '1H', 7.91, 7.91), ('s', [], '1H', 7.48, 7.48), ('p', ['9.0Hz'], '2H', 7.33, 7.33), ('s', [], '3H', 2.54, 2.54)] | 10 | 8 | 10 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2ccc(F)c(F)c2)oc1C(=O)c1ccc(F)c(F)c1 | 7 | 7 | [0.15188787 0.56796877 0.43909399 0.64218756] | [0.14802163 0.65703128 0.65836486 0.69296881] | 13C NMR | 100 MHz | CDCl3 | 187.2, 178.7, 178.6, 149.2, 147.8, 138.6, 132.4 (dd, J = 4.6, 3.3 Hz), 129.2 (dd, J = 5.0, 3.5 Hz), 128.1 (dd, J = 7.9, 3.7 Hz), 127.0 (dd, J = 7.4, 3.7 Hz), 120.4, 119.5 (d, J = 2.0 Hz), 119.4-119.3 (m), 119.1 (d, J = 1.6 Hz), 118.3 (d, J = 18.1 Hz), 117.7 (d, J = 17.8 Hz), 15.9 | null | [(187.2, None, None), (178.7, None, None), (178.6, None, None), (149.2, None, None), (147.8, None, None), (138.6, None, None), (132.4, 'dd', [4.6, 3.3]), (129.2, 'dd', [5.0, 3.5]), (128.1, 'dd', [7.9, 3.7]), (127.0, 'dd', [7.4, 3.7]), (120.4, None, None), (119.5, 'd', 2.0), ([119.4, 119.3], 'm', None), (119.1, 'd', 1.6... | 20 | 20 | 17 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2cccs2)oc1C(=O)c1cccs1 | 9 | 9 | [0.15133554 0.08671875 0.37226336 0.16132813] | [0.14912627 0.17636719 0.8295839 0.21152344] | 1H NMR | 400 MHz | CDCl3 | 8.42 (d, J = 3.8 Hz, 1H), 8.17 (d, J = 3.8 Hz, 1H), 7.93 (d, J = 4.8 Hz, 1H), 7.78 (d, J = 4.9 Hz, 1H), 7.68 (s, 1H), 7.28 (d, J = 2.1 Hz, 1H), 7.27 (s, 1H), 2.56 (s, 3H) | null | [('d', ['3.8Hz'], '1H', 8.42, 8.42), ('d', ['3.8Hz'], '1H', 8.17, 8.17), ('d', ['4.8Hz'], '1H', 7.93, 7.93), ('d', ['4.9Hz'], '1H', 7.78, 7.78), ('s', [], '1H', 7.68, 7.68), ('d', ['2.1Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 7.27, 7.27), ('s', [], '3H', 2.56, 2.56)] | 10 | 8 | 10 |
10.1002_adsc.202200980 | CSc1cc(C(=O)C(=O)c2cccs2)oc1C(=O)c1cccs1 | 9 | 9 | [0.15133554 0.08671875 0.37226336 0.16132813] | [0.14912627 0.17636719 0.8295839 0.21152344] | 13C NMR | 100 MHz | CDCl3 | 180.5, 177.3, 173.3, 148.9, 147.3, 141.6, 138.2, 138.1, 137.7, 136.8, 135.0, 134.6, 128.9, 128.8, 121.3, 15.8 | null | [(180.5, None, None), (177.3, None, None), (173.3, None, None), (148.9, None, None), (147.3, None, None), (141.6, None, None), (138.2, None, None), (138.1, None, None), (137.7, None, None), (136.8, None, None), (135.0, None, None), (134.6, None, None), (128.9, None, None), (128.8, None, None), (121.3, None, None), (15.... | 16 | 16 | 16 |
10.1002_adsc.202200980 | CS[C@]1(C)Oc2ccccc2C1=O | 9 | 9 | [0.1516117 0.4246094 0.26842729 0.47851566] | [0.14802163 0.52187501 0.84836274 0.55625002] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.63 (m, 2H), 7.12 (d, J = 8.0 Hz, 2H), 1.97 (s, 3H), 1.74 (s, 3H) | null | [('m', [], '2H', 7.72, 7.63), ('d', ['8.0Hz'], '2H', 7.12, 7.12), ('s', [], '3H', 1.97, 1.97), ('s', [], '3H', 1.74, 1.74)] | 10 | 6 | 10 |
10.1002_adsc.202200980 | CS[C@]1(C)Oc2ccccc2C1=O | 9 | 9 | [0.1516117 0.4246094 0.26842729 0.47851566] | [0.14802163 0.52187501 0.84836274 0.55625002] | 13C NMR | 101 MHz | CDCl3 | 199.5, 170.5, 138.7, 124.9, 122.4, 119.8, 113.2, 93.1, 22.4, 11.7 | null | [(199.5, None, None), (170.5, None, None), (138.7, None, None), (124.9, None, None), (122.4, None, None), (119.8, None, None), (113.2, None, None), (93.1, None, None), (22.4, None, None), (11.7, None, None)] | 10 | 10 | 10 |
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