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.201411701 | COc1cc(OC)cc(-c2ccc(C#N)s2)c1 | 4 | 4 | [0.14940243 0.4792969 0.34989441 0.56132815] | [0.14802163 0.57109378 0.85057205 0.67421876] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J=3.8 Hz, 1H), 7.24 (d, J=3.8 Hz, 1H), 6.71 (s, 2H), 6.49 (s, 1H), 3.84 (s, 6H) | null | [('d', ['3.8Hz'], '1H', 7.56, 7.56), ('d', ['3.8Hz'], '1H', 7.24, 7.24), ('s', [], '2H', 6.71, 6.71), ('s', [], '1H', 6.49, 6.49), ('s', [], '6H', 3.84, 3.84)] | 11 | 5 | 11 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(C#N)s2)c1 | 4 | 4 | [0.14940243 0.4792969 0.34989441 0.56132815] | [0.14802163 0.57109378 0.85057205 0.67421876] | 13C NMR | 100 MHz | CDCl3 | 161.32, 151.65, 138.15, 133.92, 123.53, 114.26, 108.26, 104.82, 101.12, 55.48 | null | [(161.32, None, None), (151.65, None, None), (138.15, None, None), (133.92, None, None), (123.53, None, None), (114.26, None, None), (108.26, None, None), (104.82, None, None), (101.12, None, None), (55.48, None, None)] | 13 | 10 | 10 |
10.1002_anie.201411701 | CCOC(=O)c1ccc(-c2cc(OC)cc(OC)c2)s1 | 4 | 4 | [0.15078323 0.68828128 0.37281567 0.77890631] | [0.14802163 0.79375003 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J=3.9 Hz, 1H), 7.29 (d, J=3.9 Hz, 1H), 6.80 (d, J=2.1 Hz, 2H), 6.49 (t, J=2.0 Hz, 1H), 4.40 (q, J=7.1 Hz, 2H), 3.86 (s, 6H), 1.42 (t, J=7.1 Hz, 3H) | null | [('d', ['3.9Hz'], '1H', 7.77, 7.77), ('d', ['3.9Hz'], '1H', 7.29, 7.29), ('d', ['2.1Hz'], '2H', 6.8, 6.8), ('t', ['2.0Hz'], '1H', 6.49, 6.49), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('s', [], '6H', 3.86, 3.86), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 16 | 7 | 16 |
10.1002_anie.201411701 | CCOC(=O)c1ccc(-c2cc(OC)cc(OC)c2)s1 | 4 | 4 | [0.15078323 0.68828128 0.37281567 0.77890631] | [0.14802163 0.79375003 0.84946742 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 161.94, 160.93, 150.66, 134.95, 133.75, 132.27, 123.60, 104.23, 100.50, 60.91, 55.19, 14.09 | null | [(161.94, None, None), (160.93, None, None), (150.66, None, None), (134.95, None, None), (133.75, None, None), (132.27, None, None), (123.6, None, None), (104.23, None, None), (100.5, None, None), (60.91, None, None), (55.19, None, None), (14.09, None, None)] | 15 | 12 | 12 |
10.1002_anie.201411701 | COC(=O)C=Cc1ccc(-c2cc(OC)cc(OC)c2)s1 | 5 | 5 | [0.15078323 0.09306641 0.3965654 0.18935548] | [0.14912627 0.20039063 0.84946742 0.3230469 ] | 1H NMR | 400 MHz | CDCl3 | 7.76 (d, J=15.7 Hz, 1H), 7.23 (dd, J=12.7 Hz, 3.6 Hz, 2H), 6.76 (s, 2H), 6.46 (s, 1H), 6.24 (d, J=15.7 Hz, 1H), 3.85 (s, 6H), 3.81 (s, 3H) | null | [('d', ['15.7Hz'], '1H', 7.76, 7.76), ('dd', ['12.7Hz', '3.6Hz'], '2H', 7.23, 7.23), ('s', [], '2H', 6.76, 6.76), ('s', [], '1H', 6.46, 6.46), ('d', ['15.7Hz'], '1H', 6.24, 6.24), ('s', [], '6H', 3.85, 3.85), ('s', [], '3H', 3.81, 3.81)] | 16 | 8 | 16 |
10.1002_anie.201411701 | COC(=O)C=Cc1ccc(-c2cc(OC)cc(OC)c2)s1 | 5 | 5 | [0.15078323 0.09306641 0.3965654 0.18935548] | [0.14912627 0.20039063 0.84946742 0.3230469 ] | 13C NMR | 100 MHz | CDCl3 | 167.24, 161.13, 147.22, 138.65, 137.22, 135.29, 132.08, 124.24, 116.15, 104.31, 100.36, 55.39, 51.63 | null | [(167.24, None, None), (161.13, None, None), (147.22, None, None), (138.65, None, None), (137.22, None, None), (135.29, None, None), (132.08, None, None), (124.24, None, None), (116.15, None, None), (104.31, None, None), (100.36, None, None), (55.39, None, None), (51.63, None, None)] | 16 | 13 | 13 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2cc3ccccc3s2)c1 | 5 | 5 | [0.15078323 0.33359377 0.33249634 0.43007814] | [0.14802163 0.44140629 0.84946742 0.54609379] | 1H NMR | 400 MHz | CDCl3 | 7.83 (d, J=7.6 Hz, 1H), 7.78 (d, J=7.6 Hz, 1H), 7.54 (s, 1H), 7.34 (m, 2H), 6.88 (s, 2H), 6.48 (s, 1H), 3.87 (s, 6H) | null | [('d', ['7.6Hz'], '1H', 7.83, 7.83), ('d', ['7.6Hz'], '1H', 7.78, 7.78), ('s', [], '1H', 7.54, 7.54), ('m', [], '2H', 7.34, 7.34), ('s', [], '2H', 6.88, 6.88), ('s', [], '1H', 6.48, 6.48), ('s', [], '6H', 3.87, 3.87)] | 14 | 8 | 14 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2cc3ccccc3s2)c1 | 5 | 5 | [0.15078323 0.33359377 0.33249634 0.43007814] | [0.14802163 0.44140629 0.84946742 0.54609379] | 13C NMR | 100 MHz | CDCl3 | 161.13, 144.14, 140.50, 139.45, 136.17, 124.51, 124.40, 123.59, 122.23, 119.84, 104.89, 100.36, 55.46 | null | [(161.13, None, None), (144.14, None, None), (140.5, None, None), (139.45, None, None), (136.17, None, None), (124.51, None, None), (124.4, None, None), (123.59, None, None), (122.23, None, None), (119.84, None, None), (104.89, None, None), (100.36, None, None), (55.46, None, None)] | 16 | 13 | 13 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2sc3ccccc3c2Br)c1 | 5 | 5 | [0.14940243 0.75898442 0.3322202 0.85625003] | [0.14802163 0.86875006 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J=7.9 Hz, 1H), 7.81 (d, J=7.9 Hz, 1H), 7.48 (t, J=7.2 Hz, 1H), 7.41 (t, J=7.1 Hz, 1H), 6.92 (d, J=2.1 Hz, 2H), 6.54 (d, J=2.1 Hz, 1H), 3.86 (s, 6H) | null | [('d', ['7.9Hz'], '1H', 7.88, 7.88), ('d', ['7.9Hz'], '1H', 7.81, 7.81), ('t', ['7.2Hz'], '1H', 7.48, 7.48), ('t', ['7.1Hz'], '1H', 7.41, 7.41), ('d', ['2.1Hz'], '2H', 6.92, 6.92), ('d', ['2.1Hz'], '1H', 6.54, 6.54), ('s', [], '6H', 3.86, 3.86)] | 13 | 7 | 13 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2sc3ccccc3c2Br)c1 | 5 | 5 | [0.14940243 0.75898442 0.3322202 0.85625003] | [0.14802163 0.86875006 0.84946742 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 160.75, 139.12, 138.11, 137.57, 134.70, 125.53, 125.25, 123.67, 122.14, 107.82, 105.05, 101.06, 55.51 | null | [(160.75, None, None), (139.12, None, None), (138.11, None, None), (137.57, None, None), (134.7, None, None), (125.53, None, None), (125.25, None, None), (123.67, None, None), (122.14, None, None), (107.82, None, None), (105.05, None, None), (101.06, None, None), (55.51, None, None)] | 16 | 13 | 13 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2cc(C)cs2)c1 | 6 | 6 | [0.14940243 0.18486329 0.29687175 0.28242188] | [0.14857395 0.29335939 0.84946742 0.39726565] | 1H NMR | 400 MHz | CDCl3 | 7.11 (s, 1H), 6.85 (s, 1H), 6.74 (d, J=2.1 Hz, 2H), 6.40 (t, J=2.1 Hz, 1H), 3.83 (s, 6H), 2.28 (s, 3H) | null | [('s', [], '1H', 7.11, 7.11), ('s', [], '1H', 6.85, 6.85), ('d', ['2.1Hz'], '2H', 6.74, 6.74), ('t', ['2.1Hz'], '1H', 6.4, 6.4), ('s', [], '6H', 3.83, 3.83), ('s', [], '3H', 2.28, 2.28)] | 14 | 6 | 14 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2cc(C)cs2)c1 | 6 | 6 | [0.14940243 0.18486329 0.29687175 0.28242188] | [0.14857395 0.29335939 0.84946742 0.39726565] | 13C NMR | 100 MHz | CDCl3 | 161.05, 143.96, 138.46, 136.45, 125.78, 120.26, 104.11, 99.52, 55.38, 15.81 | null | [(161.05, None, None), (143.96, None, None), (138.46, None, None), (136.45, None, None), (125.78, None, None), (120.26, None, None), (104.11, None, None), (99.52, None, None), (55.38, None, None), (15.81, None, None)] | 13 | 10 | 10 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2sc(-c3cc(OC)cc(OC)c3[H])c(Br)c2Br)c1 | 6 | 6 | [0.14926434 0.40429691 0.3965654 0.50820314] | [0.14691699 0.51562504 0.84836274 0.62187503] | 1H NMR | 400 MHz | CDCl3 | 6.81 (d, J=2.2 Hz, 4H), 6.52 (t, J=2.2 Hz, 2H), 3.84 (s, 12H) | null | [('d', ['2.2Hz'], '4H', 6.81, 6.81), ('t', ['2.2Hz'], '2H', 6.52, 6.52), ('s', [], '12H', 3.84, 3.84)] | 18 | 3 | 18 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2sc(-c3cc(OC)cc(OC)c3[H])c(Br)c2Br)c1 | 6 | 6 | [0.14926434 0.40429691 0.3965654 0.50820314] | [0.14691699 0.51562504 0.84836274 0.62187503] | 13C NMR | 100 MHz | CDCl3 | 160.79, 137.94, 134.39, 112.28, 107.14, 101.02, 55.48 | null | [(160.79, None, None), (137.94, None, None), (134.39, None, None), (112.28, None, None), (107.14, None, None), (101.02, None, None), (55.48, None, None)] | 20 | 7 | 7 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2ccc(-c3ccc(-c4cc(OC)cc(OC)c4[H])s3)s2)c1 | 6 | 6 | [0.15036899 0.62578128 0.41865818 0.71250006] | [0.14857395 0.71953128 0.84891508 0.84375007] | 1H NMR | 400 MHz | CDCl3 | 7.18 (dd, J=28.2 Hz, 3.2 Hz, 4H), 6.76 (s, 4H), 6.42 (s, 2H), 3.84 (s, 12H) | null | [('dd', ['28.2Hz', '3.2Hz'], '4H', 7.18, 7.18), ('s', [], '4H', 6.76, 6.76), ('s', [], '2H', 6.42, 6.42), ('s', [], '12H', 3.84, 3.84)] | 22 | 5 | 22 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2ccc(-c3ccc(-c4cc(OC)cc(OC)c4[H])s3)s2)c1 | 6 | 6 | [0.15036899 0.62578128 0.41865818 0.71250006] | [0.14857395 0.71953128 0.84891508 0.84375007] | 13C NMR | 100 MHz | CDCl3 | 161.11, 143.02, 136.69, 135.78, 124.34, 124.13, 103.95, 99.75, 55.40 | null | [(161.11, None, None), (143.02, None, None), (136.69, None, None), (135.78, None, None), (124.34, None, None), (124.13, None, None), (103.95, None, None), (99.75, None, None), (55.4, None, None)] | 24 | 9 | 9 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2cc3sc(-c4cc(OC)cc(OC)c4)cc3s2)c1 | 7 | 7 | [0.14981667 0.08691407 0.3650832 0.21367189] | [0.14912627 0.21953126 0.84836274 0.34296876] | 1H NMR | 400 MHz | CDCl3 | 7.45 (s, 2H), 6.79 (d, J=1.6 Hz, 4H), 6.44 (s, 2H), 3.85 (s, 12H) | null | [('s', [], '2H', 7.45, 7.45), ('d', ['1.6Hz'], '4H', 6.79, 6.79), ('s', [], '2H', 6.44, 6.44), ('s', [], '12H', 3.85, 3.85)] | 20 | 4 | 20 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2cc3sc(-c4cc(OC)cc(OC)c4)cc3s2)c1 | 7 | 7 | [0.14981667 0.08691407 0.3650832 0.21367189] | [0.14912627 0.21953126 0.84836274 0.34296876] | 13C NMR | 100 MHz | CDCl3 | 161.14, 145.80, 139.06, 136.45, 115.80, 104.17, 99.85, 55.41 | null | [(161.14, None, None), (145.8, None, None), (139.06, None, None), (136.45, None, None), (115.8, None, None), (104.17, None, None), (99.85, None, None), (55.41, None, None)] | 22 | 8 | 8 |
10.1002_anie.201411701 | COc1cccc(-c2ccc(C)s2)c1 | 7 | 7 | [0.14940243 0.34960941 0.27974982 0.43164066] | [0.14802163 0.44140629 0.84946742 0.60078129] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.25 (m, 1H), 7.16 (d, J=7.5 Hz, 1H), 7.12-7.10 (m, 2H), 6.82 (dd, J=8.2 Hz, 2.3 Hz, 1H), 6.73 (d, J=3.4 Hz, 1H), 3.85 (s, 3H), 2.51 (s, 3H) | null | [('m', [], '1H', 7.29, 7.25), ('d', ['7.5Hz'], '1H', 7.16, 7.16), ('m', [], '2H', 7.12, 7.1), ('dd', ['8.2Hz', '2.3Hz'], '1H', 6.82, 6.82), ('d', ['3.4Hz'], '1H', 6.73, 6.73), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 2.51, 2.51)] | 12 | 8 | 12 |
10.1002_anie.201411701 | COc1cccc(-c2ccc(C)s2)c1 | 7 | 7 | [0.14940243 0.34960941 0.27974982 0.43164066] | [0.14802163 0.44140629 0.84946742 0.60078129] | 13C NMR | 100 MHz | CDCl3 | 159.91, 141.79, 139.57, 136.05, 129.77, 126.11, 123.09, 118.14, 112.47, 111.19, 55.25, 15.41 | null | [(159.91, None, None), (141.79, None, None), (139.57, None, None), (136.05, None, None), (129.77, None, None), (126.11, None, None), (123.09, None, None), (118.14, None, None), (112.47, None, None), (111.19, None, None), (55.25, None, None), (15.41, None, None)] | 12 | 12 | 12 |
10.1002_anie.201411701 | COc1cc(C)cc(-c2ccc(C)s2)c1 | 7 | 7 | [0.15050707 0.60859379 0.29880486 0.69140632] | [0.1474693 0.70156251 0.84836274 0.84375007] | 1H NMR | 400 MHz | CDCl3 | 7.09 (d, J=3.5 Hz, 1H), 6.99 (s, 1H), 6.91 (s, 1H), 6.74-6.71 (m, 1H), 6.64 (s, 1H), 3.83 (s, 3H), 2.51 (s, 3H), 2.36 (s, 3H) | null | [('d', ['3.5Hz'], '1H', 7.09, 7.09), ('s', [], '1H', 6.99, 6.99), ('s', [], '1H', 6.91, 6.91), ('m', [], '1H', 6.74, 6.71), ('s', [], '1H', 6.64, 6.64), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 2.51, 2.51), ('s', [], '3H', 2.36, 2.36)] | 14 | 8 | 14 |
10.1002_anie.201411701 | COc1cc(C)cc(-c2ccc(C)s2)c1 | 7 | 7 | [0.15050707 0.60859379 0.29880486 0.69140632] | [0.1474693 0.70156251 0.84836274 0.84375007] | 13C NMR | 100 MHz | CDCl3 | 159.93, 141.97, 139.80, 139.36, 135.76, 126.04, 122.97, 119.04, 113.43, 108.31, 55.22, 21.54, 15.40 | null | [(159.93, None, None), (141.97, None, None), (139.8, None, None), (139.36, None, None), (135.76, None, None), (126.04, None, None), (122.97, None, None), (119.04, None, None), (113.43, None, None), (108.31, None, None), (55.22, None, None), (21.54, None, None), (15.4, None, None)] | 13 | 13 | 13 |
10.1002_anie.201411701 | COc1cc(Cl)cc(-c2ccc(Cl)s2)c1 | 8 | 8 | [0.15078323 0.0900879 0.32089764 0.17246094] | [0.14802163 0.18212892 0.84836274 0.32343751] | 1H NMR | 400 MHz | CDCl3 | 7.09 (t, J=1.6 Hz, 1H), 7.06 (d, J=3.9 Hz, 1H), 6.90-6.88 (m, 2H), 6.82 (t, J=2.0 Hz, 1H), 3.83 (s, 3H) | null | [('t', ['1.6Hz'], '1H', 7.09, 7.09), ('d', ['3.9Hz'], '1H', 7.06, 7.06), ('m', [], '2H', 6.9, 6.88), ('t', ['2.0Hz'], '1H', 6.82, 6.82), ('s', [], '3H', 3.83, 3.83)] | 8 | 6 | 8 |
10.1002_anie.201411701 | COc1cc(Cl)cc(-c2ccc(Cl)s2)c1 | 8 | 8 | [0.15078323 0.0900879 0.32089764 0.17246094] | [0.14802163 0.18212892 0.84836274 0.32343751] | 13C NMR | 100 MHz | CDCl3 | 160.63, 141.18, 135.95, 135.54, 130.06, 127.15, 123.18, 118.10, 113.32, 110.04, 55.60 | null | [(160.63, None, None), (141.18, None, None), (135.95, None, None), (135.54, None, None), (130.06, None, None), (127.15, None, None), (123.18, None, None), (118.1, None, None), (113.32, None, None), (110.04, None, None), (55.6, None, None)] | 11 | 11 | 11 |
10.1002_anie.201411701 | COc1cc(-c2ccc(Cl)s2)cc2ccccc12 | 8 | 8 | [0.14940243 0.3308594 0.32945857 0.41406254] | [0.14691699 0.42265628 0.84891508 0.56640629] | 1H NMR | 400 MHz | CDCl3 | 8.22 (d, J=8.2 Hz, 1H), 7.78 (d, J=7.9 Hz, 1H), 7.51-7.46 (m, 3H), 7.17 (d, J=3.9 Hz, 1H), 6.94-6.93 (m, 2H), 4.05 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 8.22, 8.22), ('d', ['7.9Hz'], '1H', 7.78, 7.78), ('m', [], '3H', 7.51, 7.46), ('d', ['3.9Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 6.94, 6.93), ('s', [], '3H', 4.05, 4.05)] | 11 | 9 | 11 |
10.1002_anie.201411701 | COc1cc(-c2ccc(Cl)s2)cc2ccccc12 | 8 | 8 | [0.14940243 0.3308594 0.32945857 0.41406254] | [0.14691699 0.42265628 0.84891508 0.56640629] | 13C NMR | 100 MHz | CDCl3 | 156.00, 143.47, 134.48, 131.20, 129.18, 127.61, 127.24, 127.09, 125.52, 125.24, 122.48, 122.05, 116.85, 101.89, 55.59 | null | [(156.0, None, None), (143.47, None, None), (134.48, None, None), (131.2, None, None), (129.18, None, None), (127.61, None, None), (127.24, None, None), (127.09, None, None), (125.52, None, None), (125.24, None, None), (122.48, None, None), (122.05, None, None), (116.85, None, None), (101.89, None, None), (55.59, None,... | 15 | 15 | 15 |
10.1002_anie.201411701 | C(c1cc(OC)cc(-c2cc3ccccc3s2)c1)(F)(F)F | 8 | 8 | [0.15105939 0.57421879 0.33387714 0.67265628] | [0.14802163 0.68281254 0.84836274 0.86093756] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J=7.3 Hz, 1H), 7.82-7.76 (m, 1H), 7.60 (s, 1H), 7.56 (s, 1H), 7.40-7.33 (m, 3H), 7.10 (s, 1H), 3.92 (s, 3H) | null | [('d', ['7.3Hz'], '1H', 7.85, 7.85), ('m', [], '1H', 7.82, 7.76), ('s', [], '1H', 7.6, 7.6), ('s', [], '1H', 7.56, 7.56), ('m', [], '3H', 7.4, 7.33), ('s', [], '1H', 7.1, 7.1), ('s', [], '3H', 3.92, 3.92)] | 11 | 9 | 11 |
10.1002_anie.201411701 | C(c1cc(OC)cc(-c2cc3ccccc3s2)c1)(F)(F)F | 8 | 8 | [0.15105939 0.57421879 0.33387714 0.67265628] | [0.14802163 0.68281254 0.84836274 0.86093756] | 19F NMR | 376 MHz | CDCl3 | -62.77 | null | [(-62.77, None, None)] | 3 | 1 | 1 |
10.1002_anie.201411701 | c1(C(=O)c2ccc(-c3cc([N+](=O)[O-])c(OC)cc3)s2)ccccc1 | 9 | 9 | [0.15119747 0.09072266 0.35348449 0.15419923] | [0.14802163 0.1640625 0.84836274 0.32500003] | 1H NMR | 400 MHz | CDCl3 | 8.16 (d, J=1.3 Hz, 1H), 7.88-7.83 (m, 3H), 7.61 (t, J=5.0 Hz, 2H), 7.52 (t, J=7.4 Hz, 2H), 7.32 (d, J=3.7 Hz, 1H), 7.16 (d, J=8.8 Hz, 1H), 4.02 (s, 3H) | null | [('d', ['1.3Hz'], '1H', 8.16, 8.16), ('m', [], '3H', 7.88, 7.83), ('t', ['5.0Hz'], '2H', 7.61, 7.61), ('t', ['7.4Hz'], '2H', 7.52, 7.52), ('d', ['3.7Hz'], '1H', 7.32, 7.32), ('d', ['8.8Hz'], '1H', 7.16, 7.16), ('s', [], '3H', 4.02, 4.02)] | 13 | 9 | 13 |
10.1002_anie.201411701 | c1(C(=O)c2ccc(-c3cc([N+](=O)[O-])c(OC)cc3)s2)ccccc1 | 9 | 9 | [0.15119747 0.09072266 0.35348449 0.15419923] | [0.14802163 0.1640625 0.84836274 0.32500003] | 13C NMR | 100 MHz | CDCl3 | 187.78, 153.20, 149.78, 142.82, 139.80, 137.75, 135.85, 132.39, 131.78, 129.07, 128.50, 126.14, 124.21, 123.24, 114.24, 56.78 | null | [(187.78, None, None), (153.2, None, None), (149.78, None, None), (142.82, None, None), (139.8, None, None), (137.75, None, None), (135.85, None, None), (132.39, None, None), (131.78, None, None), (129.07, None, None), (128.5, None, None), (126.14, None, None), (124.21, None, None), (123.24, None, None), (114.24, None,... | 18 | 16 | 16 |
10.1002_anie.201411701 | Cc1ccc(-c2cc(Cl)cc(Cl)c2)s1 | 9 | 9 | [0.15105939 0.33320313 0.31178436 0.41132813] | [0.14802163 0.42265628 0.84946742 0.54765628] | 1H NMR | 400 MHz | CDCl3 | 7.40 (d, J=1.0 Hz, 2H), 7.21 (s, 1H), 7.12 (d, J=3.5 Hz, 1H), 6.74 (d, J=3.0 Hz, 1H), 2.51 (s, 3H) | null | [('d', ['1.0Hz'], '2H', 7.4, 7.4), ('s', [], '1H', 7.21, 7.21), ('d', ['3.5Hz'], '1H', 7.12, 7.12), ('d', ['3.0Hz'], '1H', 6.74, 6.74), ('s', [], '3H', 2.51, 2.51)] | 8 | 5 | 8 |
10.1002_anie.201411701 | Cc1ccc(-c2cc(Cl)cc(Cl)c2)s1 | 9 | 9 | [0.15105939 0.33320313 0.31178436 0.41132813] | [0.14802163 0.42265628 0.84946742 0.54765628] | 13C NMR | 100 MHz | CDCl3 | 141.31, 138.72, 137.50, 135.29, 126.56, 126.50, 124.51, 123.65, 15.47 | null | [(141.31, None, None), (138.72, None, None), (137.5, None, None), (135.29, None, None), (126.56, None, None), (126.5, None, None), (124.51, None, None), (123.65, None, None), (15.47, None, None)] | 11 | 9 | 9 |
10.1002_anie.201411701 | Cc1ccc(-c2cc(Br)cc(Cl)c2)s1 | 9 | 9 | [0.15078323 0.55546878 0.31454596 0.63359378] | [0.14857395 0.64531253 0.85001971 0.78593753] | 1H NMR | 400 MHz | CDCl3 | 7.55 (s, 1H), 7.44 (s, 1H), 7.36 (s, 1H), 7.11 (d, J=3.5 Hz, 1H), 6.74 (d, J=3.3 Hz, 1H), 2.51 (s, 3H) | null | [('s', [], '1H', 7.55, 7.55), ('s', [], '1H', 7.44, 7.44), ('s', [], '1H', 7.36, 7.36), ('d', ['3.5Hz'], '1H', 7.11, 7.11), ('d', ['3.3Hz'], '1H', 6.74, 6.74), ('s', [], '3H', 2.51, 2.51)] | 8 | 6 | 8 |
10.1002_anie.201411701 | Cc1ccc(-c2cc(Br)cc(Cl)c2)s1 | 9 | 9 | [0.15078323 0.55546878 0.31454596 0.63359378] | [0.14857395 0.64531253 0.85001971 0.78593753] | 13C NMR | 100 MHz | CDCl3 | 141.35, 138.57, 137.77, 135.41, 129.31, 126.51, 124.53, 124.10, 123.05, 15.47 | null | [(141.35, None, None), (138.57, None, None), (137.77, None, None), (135.41, None, None), (129.31, None, None), (126.51, None, None), (124.53, None, None), (124.1, None, None), (123.05, None, None), (15.47, None, None)] | 11 | 11 | 10 |
10.1002_anie.201411701 | Clc1ccc(-c2cc(I)cc(Cl)c2[H])s1 | 9 | 9 | [0.15050707 0.79648443 0.31040356 0.87500007] | [0.14802163 0.88750003 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.70 (t, J=1.5 Hz, 1H), 7.60 (t, J=1.6 Hz, 1H), 7.42 (t, J=1.7 Hz, 1H), 7.06 (d, J=3.9 Hz, 1H), 6.90 (d, J=3.9 Hz, 1H) | null | [('t', ['1.5Hz'], '1H', 7.7, 7.7), ('t', ['1.6Hz'], '1H', 7.6, 7.6), ('t', ['1.7Hz'], '1H', 7.42, 7.42), ('d', ['3.9Hz'], '1H', 7.06, 7.06), ('d', ['3.9Hz'], '1H', 6.9, 6.9)] | 5 | 5 | 5 |
10.1002_anie.201411701 | Clc1ccc(-c2cc(I)cc(Cl)c2[H])s1 | 9 | 9 | [0.15050707 0.79648443 0.31040356 0.87500007] | [0.14802163 0.88750003 0.84946742 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 139.22, 136.70, 135.93, 135.49, 132.47, 130.94, 127.35, 124.90, 123.80, 94.54 | null | [(139.22, None, None), (136.7, None, None), (135.93, None, None), (135.49, None, None), (132.47, None, None), (130.94, None, None), (127.35, None, None), (124.9, None, None), (123.8, None, None), (94.54, None, None)] | 10 | 10 | 10 |
10.1002_anie.201411701 | Cc1ccc(-c2c(F)c(Cl)cc(Cl)c2[H])s1 | 10 | 10 | [0.15105939 0.22167971 0.31316516 0.30058595] | [0.14857395 0.3125 0.84891508 0.49140629] | 1H NMR | 400 MHz | CDCl3 | 7.45 (dd, J=6.0 Hz, 2.5 Hz, 1H), 7.31 (d, J=2.8 Hz, 1H), 7.28 (dd, J=5.8 Hz, 2.3Hz, 1H), 6.81 (d, J=3.5 Hz, 1H), 2.56 (s, 3H) | null | [('dd', ['6.0Hz', '2.5Hz'], '1H', 7.45, 7.45), ('d', ['2.8Hz'], '1H', 7.31, 7.31), ('dd', ['5.8Hz', '2.3Hz'], '1H', 7.28, 7.28), ('d', ['3.5Hz'], '1H', 6.81, 6.81), ('s', [], '3H', 2.56, 2.56)] | 7 | 5 | 7 |
10.1002_anie.201411701 | Cc1ccc(-c2c(F)c(Cl)cc(Cl)c2[H])s1 | 10 | 10 | [0.15105939 0.22167971 0.31316516 0.30058595] | [0.14857395 0.3125 0.84891508 0.49140629] | 13C NMR | 100 MHz | CDCl3 | 153.06 (d, J=250.1 Hz), 142.16 (d, J=4.1Hz), 132.28 (d, J=4.1 Hz), 129.34 (d, J=4.3 Hz), 127.81 (d, J=7.2 Hz), 127.75, 126.31 (d, J=1.0 Hz), 127.23 (d, J=3.1 Hz), 125.10 (d, J=14.2 Hz), 122.94 (d, J=20.0 Hz), 15.29 | null | [(153.06, 'd', 250.1), (142.16, 'd', 4.1), (132.28, 'd', 4.1), (129.34, 'd', 4.3), (127.81, 'd', 7.2), (127.75, None, None), (126.31, 'd', 1.0), (127.23, 'd', 3.1), (125.1, 'd', 14.2), (122.94, 'd', 20.0), (15.29, None, None)] | 11 | 11 | 11 |
10.1002_anie.201411701 | Cc1ccc(-c2c(F)c(Cl)cc(Cl)c2[H])s1 | 10 | 10 | [0.15105939 0.22167971 0.31316516 0.30058595] | [0.14857395 0.3125 0.84891508 0.49140629] | 19F NMR | 376 MHz | CDCl3 | -118.68 | null | [(-118.68, None, None)] | 1 | 1 | 1 |
10.1002_anie.201411701 | Cc1ccc(-c2ccc3ccccc3c2)s1 | 10 | 10 | [0.14967859 0.49765627 0.30129029 0.58046876] | [0.14802163 0.59062503 0.84946742 0.73281251] | 1H NMR | 400 MHz | CDCl3 | 7.98 (s, 1H), 7.84-7.80 (m, 3H), 7.73-7.70 (m, 1H), 7.51-7.42 (m, 2H), 7.25 (d, J=3.5 Hz, 1H), 6.79-6.78 (m, 1H), 2.55 (s, 3H) | null | [('s', [], '1H', 7.98, 7.98), ('m', [], '3H', 7.84, 7.8), ('m', [], '1H', 7.73, 7.7), ('m', [], '2H', 7.51, 7.42), ('d', ['3.5Hz'], '1H', 7.25, 7.25), ('m', [], '1H', 6.79, 6.78), ('s', [], '3H', 2.55, 2.55)] | 12 | 10 | 12 |
10.1002_anie.201411701 | Cc1ccc(-c2ccc3ccccc3c2)s1 | 10 | 10 | [0.14967859 0.49765627 0.30129029 0.58046876] | [0.14802163 0.59062503 0.84946742 0.73281251] | 13C NMR | 100 MHz | CDCl3 | 142.02, 139.79, 133.68, 132.50, 132.09, 128.40, 127.91, 127.66, 126.44, 126.32, 125.69, 124.11, 123.54, 123.31, 15.50 | null | [(142.02, None, None), (139.79, None, None), (133.68, None, None), (132.5, None, None), (132.09, None, None), (128.4, None, None), (127.91, None, None), (127.66, None, None), (126.44, None, None), (126.32, None, None), (125.69, None, None), (124.11, None, None), (123.54, None, None), (123.31, None, None), (15.5, None, ... | 15 | 15 | 15 |
10.1002_anie.201411701 | CC(=O)Nc1cc(-c2sc(C)cc2)cc(-c2sc(C)cc2)c1 | 10 | 10 | [0.15105939 0.74218757 0.31454596 0.83671878] | [0.14802163 0.85000001 0.84836274 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.59 (s, 2H), 7.44 (s, 1H), 7.34 (s, 1H), 7.13 (d, J=3.5 Hz, 2H), 6.72 (d, J=2.9 Hz, 2H), 2.50 (s, 6H), 2.20 (s, 3H) | null | [('s', [], '2H', 7.59, 7.59), ('s', [], '1H', 7.44, 7.44), ('s', [], '1H', 7.34, 7.34), ('d', ['3.5Hz'], '2H', 7.13, 7.13), ('d', ['2.9Hz'], '2H', 6.72, 6.72), ('s', [], '6H', 2.5, 2.5), ('s', [], '3H', 2.2, 2.2)] | 17 | 7 | 17 |
10.1002_anie.201411701 | CC(=O)Nc1cc(-c2sc(C)cc2)cc(-c2sc(C)cc2)c1 | 10 | 10 | [0.15105939 0.74218757 0.31454596 0.83671878] | [0.14802163 0.85000001 0.84836274 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 168.71, 141.05, 139.88, 138.82, 135.85, 126.18, 123.48, 118.51, 115.45, 24.59, 15.41 | null | [(168.71, None, None), (141.05, None, None), (139.88, None, None), (138.82, None, None), (135.85, None, None), (126.18, None, None), (123.48, None, None), (118.51, None, None), (115.45, None, None), (24.59, None, None), (15.41, None, None)] | 18 | 11 | 11 |
10.1002_anie.201411701 | COc1cc(-c2ccc(C)s2)c([H])c(-c2ccc(C)s2)c1 | 11 | 11 | [0.15105939 0.18378907 0.31454596 0.2826172 ] | [0.1474693 0.29296877 0.84836274 0.43554691] | 1H NMR | 400 MHz | CDCl3 | 7.35 (s, 1H), 7.15 (d, J=3.5 Hz, 2H), 6.99 (d, J=1.3 Hz, 2H), 6.75-6.74 (m, 2H), 3.88 (s, 3H), 2.53 (s, 6H) | null | [('s', [], '1H', 7.35, 7.35), ('d', ['3.5Hz'], '2H', 7.15, 7.15), ('d', ['1.3Hz'], '2H', 6.99, 6.99), ('m', [], '2H', 6.75, 6.74), ('s', [], '3H', 3.88, 3.88), ('s', [], '6H', 2.53, 2.53)] | 16 | 6 | 16 |
10.1002_anie.201411701 | COc1cc(-c2ccc(C)s2)c([H])c(-c2ccc(C)s2)c1 | 11 | 11 | [0.15105939 0.18378907 0.31454596 0.2826172 ] | [0.1474693 0.29296877 0.84836274 0.43554691] | 13C NMR | 100 MHz | CDCl3 | 160.22, 141.50, 139.78, 136.40, 126.13, 123.37, 115.69, 109.87, 55.37, 15.41 | null | [(160.22, None, None), (141.5, None, None), (139.78, None, None), (136.4, None, None), (126.13, None, None), (123.37, None, None), (115.69, None, None), (109.87, None, None), (55.37, None, None), (15.41, None, None)] | 17 | 10 | 10 |
10.1002_anie.201411701 | CC1SC(C2N(C)C3C(=CC=CC=3)C=2[H])=CC=1 | 11 | 11 | [0.14995474 0.44101565 0.31316516 0.50820314] | [0.14802163 0.51640628 0.85057205 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J=7.9 Hz, 1H), 7.34 (d, J=8.2 Hz, 1H), 7.23 (dd, J=8.1 Hz, 1.0 Hz, 1H), 7.13 (t, J=7.4 Hz, 1H), 7.00 (d, J=3.5 Hz, 1H), 6.81-6.79 (m, 1H), 6.62 (s, 1H), 3.84 (s, 3H), 2.55 (s, 3H) | null | [('d', ['7.9Hz'], '1H', 7.61, 7.61), ('d', ['8.2Hz'], '1H', 7.34, 7.34), ('dd', ['8.1Hz', '1.0Hz'], '1H', 7.23, 7.23), ('t', ['7.4Hz'], '1H', 7.13, 7.13), ('d', ['3.5Hz'], '1H', 7.0, 7.0), ('m', [], '1H', 6.81, 6.79), ('s', [], '1H', 6.62, 6.62), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 2.55, 2.55)] | 13 | 9 | 13 |
10.1002_anie.201411701 | CC1SC(C2N(C)C3C(=CC=CC=3)C=2[H])=CC=1 | 11 | 11 | [0.14995474 0.44101565 0.31316516 0.50820314] | [0.14802163 0.51640628 0.85057205 0.67734381] | 13C NMR | 100 MHz | CDCl3 | 140.88, 138.23, 134.34, 131.76, 127.72, 126.72, 125.76, 121.85, 120.39, 119.90, 109.44, 102.23, 30.97, 15.26 | null | [(140.88, None, None), (138.23, None, None), (134.34, None, None), (131.76, None, None), (127.72, None, None), (126.72, None, None), (125.76, None, None), (121.85, None, None), (120.39, None, None), (119.9, None, None), (109.44, None, None), (102.23, None, None), (30.97, None, None), (15.26, None, None)] | 14 | 14 | 14 |
10.1002_anie.201411701 | Clc1ccc(-c2sc3ccccc3c2[H])s1 | 11 | 11 | [0.14995474 0.68828128 0.32338307 0.74296878] | [0.14802163 0.75625001 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J=7.6 Hz, 1H), 7.73-7.71 (m, 1H), 7.35-7.26 (m, 3H), 7.05 (d, J=3.9 Hz, 1H), 6.88 (d, J=3.9 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 7.78, 7.78), ('m', [], '1H', 7.73, 7.71), ('m', [], '3H', 7.35, 7.26), ('d', ['3.9Hz'], '1H', 7.05, 7.05), ('d', ['3.9Hz'], '1H', 6.88, 6.88)] | 7 | 7 | 7 |
10.1002_anie.201411701 | Clc1ccc(-c2sc3ccccc3c2[H])s1 | 11 | 11 | [0.14995474 0.68828128 0.32338307 0.74296878] | [0.14802163 0.75625001 0.84946742 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 140.15, 138.99, 136.27, 136.03, 129.92, 127.01, 124.80, 124.74, 124.14, 123.53, 122.12, 119.87 | null | [(140.15, None, None), (138.99, None, None), (136.27, None, None), (136.03, None, None), (129.92, None, None), (127.01, None, None), (124.8, None, None), (124.74, None, None), (124.14, None, None), (123.53, None, None), (122.12, None, None), (119.87, None, None)] | 12 | 12 | 12 |
10.1002_anie.201411701 | COc1cc(C)cc(-c2cc3ccccc3o2)c1[H] | 12 | 12 | [0.15078323 0.09248048 0.31233668 0.18935548] | [0.14912627 0.20078125 0.84836274 0.34375004] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J=7.7 Hz, 1H), 7.55 (d, J=8.3 Hz, 1H), 7.35-7.26 (m, 4H), 7.03 (s, 1H), 6.77 (s, 1H), 3.91 (s, 3H), 2.43 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 7.6, 7.6), ('d', ['8.3Hz'], '1H', 7.55, 7.55), ('m', [], '4H', 7.35, 7.26), ('s', [], '1H', 7.03, 7.03), ('s', [], '1H', 6.77, 6.77), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 2.43, 2.43)] | 14 | 10 | 14 |
10.1002_anie.201411701 | COc1cc(C)cc(-c2cc3ccccc3o2)c1[H] | 12 | 12 | [0.15078323 0.09248048 0.31233668 0.18935548] | [0.14912627 0.20078125 0.84836274 0.34375004] | 13C NMR | 100 MHz | CDCl3 | 159.98, 155.97, 154.82, 139.91, 131.48, 129.20, 124.22, 122.89, 120.86, 118.34, 115.41, 111.13, 107.33, 101.47, 55.34, 21.58 | null | [(159.98, None, None), (155.97, None, None), (154.82, None, None), (139.91, None, None), (131.48, None, None), (129.2, None, None), (124.22, None, None), (122.89, None, None), (120.86, None, None), (118.34, None, None), (115.41, None, None), (111.13, None, None), (107.33, None, None), (101.47, None, None), (55.34, None... | 16 | 16 | 16 |
10.1002_anie.201411701 | COc1ccc(-c2ccc(-c3cc(C)cc(OC)c3)s2)cc1 | 12 | 12 | [0.15064514 0.35312502 0.37281567 0.42851565] | [0.1474693 0.44140629 0.84946742 0.71171878] | 1H NMR | 400 MHz | CDCl3 | 7.59 (d, J=8.8 Hz, 2H), 7.28 (d, J=3.6 Hz, 1H), 7.19 (d, J=3.7 Hz, 1H), 7.09 (s, 1H), 7.01 (s, 1H), 6.96 (d, J=8.8 Hz, 2H), 6.70 (s, 1H), 3.88 (s, 3H), 3.87 (s, 3H), 2.41 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 7.59, 7.59), ('d', ['3.6Hz'], '1H', 7.28, 7.28), ('d', ['3.7Hz'], '1H', 7.19, 7.19), ('s', [], '1H', 7.09, 7.09), ('s', [], '1H', 7.01, 7.01), ('d', ['8.8Hz'], '2H', 6.96, 6.96), ('s', [], '1H', 6.7, 6.7), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 2.41, 2.41)] | 18 | 10 | 18 |
10.1002_anie.201411701 | COc1ccc(-c2ccc(-c3cc(C)cc(OC)c3)s2)cc1 | 12 | 12 | [0.15064514 0.35312502 0.37281567 0.42851565] | [0.1474693 0.44140629 0.84946742 0.71171878] | 13C NMR | 100 MHz | CDCl3 | 159.94, 159.19, 143.44, 142.54, 139.92, 135.42, 127.17, 126.86, 124.01, 122.80, 119.01, 114.27, 113.75, 108.23, 55.32, 55.24, 21.58 | null | [(159.94, None, None), (159.19, None, None), (143.44, None, None), (142.54, None, None), (139.92, None, None), (135.42, None, None), (127.17, None, None), (126.86, None, None), (124.01, None, None), (122.8, None, None), (119.01, None, None), (114.27, None, None), (113.75, None, None), (108.23, None, None), (55.32, None... | 19 | 17 | 17 |
10.1002_adsc.201901358 | CCOC(=O)C(CCC#C)(CC(=O)c1ccccc1)C(=O)OCC | 2 | 2 | [0.44181988 0.37734377 0.55606623 0.41601566] | [0.11551012 0.43242191 0.88363977 0.56445316] | 1H NMR | 500 MHz | CDCl3 | 7.97 (d, J = 7.6 Hz, 2H), 7.58 (t, J = 7.3 Hz, 1H), 7.47 (t, J = 7.6 Hz, 2H), 4.22 (q, J = 7.0 Hz, 4H), 3.77 (s, 2H), 2.42 (t, J = 7.6 Hz, 2H), 2.24 (t, J = 6.8 Hz, 2H), 1.84 (s, 1H), 1.25 (t, J = 7.1 Hz, 6H) | null | [('d', ['7.6Hz'], '2H', 7.97, 7.97), ('t', ['7.3Hz'], '1H', 7.58, 7.58), ('t', ['7.6Hz'], '2H', 7.47, 7.47), ('q', ['7.0Hz'], '4H', 4.22, 4.22), ('s', [], '2H', 3.77, 3.77), ('t', ['7.6Hz'], '2H', 2.42, 2.42), ('t', ['6.8Hz'], '2H', 2.24, 2.24), ('s', [], '1H', 1.84, 1.84), ('t', ['7.1Hz'], '6H', 1.25, 1.25)] | 22 | 9 | 22 |
10.1002_adsc.201901358 | CCOC(=O)C(CCC#C)(CC(=O)c1ccccc1)C(=O)OCC | 2 | 2 | [0.44181988 0.37734377 0.55606623 0.41601566] | [0.11551012 0.43242191 0.88363977 0.56445316] | 13C NMR | 125 MHz | CDCl3 | 196.5, 170.6, 136.7, 133.5, 128.8, 128.2, 83.4, 69.2, 61.9, 55.1, 41.7, 31.8, 14.6, 14.1 | null | [(196.5, None, None), (170.6, None, None), (136.7, None, None), (133.5, None, None), (128.8, None, None), (128.2, None, None), (83.4, None, None), (69.2, None, None), (61.9, None, None), (55.1, None, None), (41.7, None, None), (31.8, None, None), (14.6, None, None), (14.1, None, None)] | 19 | 14 | 14 |
10.1002_adsc.201901358 | CCOC(=O)C(CCC#C)(CC(=O)c1ccc(Cl)cc1)C(=O)OCC | 2 | 2 | [0.43170959 0.58164065 0.56516545 0.62304691] | [0.11525736 0.63828127 0.88363977 0.77031253] | 1H NMR | 500 MHz | CDCl3 | 7.89 (d, J = 8.5 Hz, 2H), 7.42 (d, J = 8.5 Hz, 2H), 4.19 (q, J = 7.1 Hz, 4H), 3.72 (s, 2H), 2.39 (t, J = 7.6 Hz, 2H), 2.21 (td, J = 7.5, 2.6 Hz, 2H), 1.82 (t, J = 2.6 Hz, 1H), 1.23 (t, J = 7.1 Hz, 6H) | null | [('d', ['8.5Hz'], '2H', 7.89, 7.89), ('d', ['8.5Hz'], '2H', 7.42, 7.42), ('q', ['7.1Hz'], '4H', 4.19, 4.19), ('s', [], '2H', 3.72, 3.72), ('t', ['7.6Hz'], '2H', 2.39, 2.39), ('td', ['7.5Hz', '2.6Hz'], '2H', 2.21, 2.21), ('t', ['2.6Hz'], '1H', 1.82, 1.82), ('t', ['7.1Hz'], '6H', 1.23, 1.23)] | 21 | 8 | 21 |
10.1002_adsc.201901358 | CCOC(=O)C(CCC#C)(CC(=O)c1ccc(Cl)cc1)C(=O)OCC | 2 | 2 | [0.43170959 0.58164065 0.56516545 0.62304691] | [0.11525736 0.63828127 0.88363977 0.77031253] | 13C NMR | 125 MHz | CDCl3 | 195.4, 170.5, 140.0, 135.0, 129.6, 129.1, 83.4, 69.3, 61.9, 55.1, 41.6, 31.7, 14.6, 14.1 | null | [(195.4, None, None), (170.5, None, None), (140.0, None, None), (135.0, None, None), (129.6, None, None), (129.1, None, None), (83.4, None, None), (69.3, None, None), (61.9, None, None), (55.1, None, None), (41.6, None, None), (31.7, None, None), (14.6, None, None), (14.1, None, None)] | 19 | 14 | 14 |
10.1002_adsc.201901358 | CCOC(=O)C(CC(c1ccc(C)cc1)=O)(CCC#C)C(=O)OCC | 2 | 2 | [0.43120405 0.78984378 0.56668201 0.83046877] | [0.11626839 0.84453128 0.8826287 0.91015633] | 1H NMR | 500 MHz | CDCl3 | 7.84 (d, J = 8.2 Hz, 2H), 7.23 (d, J = 8.0 Hz, 2H), 4.18 (q, J = 7.1 Hz, 4H), 3.71 (s, 2H), 2.38 (d, J = 5.5 Hz, 5H), 2.20 (td, J = 7.6, 2.5 Hz, 2H), 1.83 (t, J = 2.6 Hz, 1H), 1.21 (t, J = 7.1 Hz, 6H) | null | [('d', ['8.2Hz'], '2H', 7.84, 7.84), ('d', ['8.0Hz'], '2H', 7.23, 7.23), ('q', ['7.1Hz'], '4H', 4.18, 4.18), ('s', [], '2H', 3.71, 3.71), ('d', ['5.5Hz'], '5H', 2.38, 2.38), ('td', ['7.6Hz', '2.5Hz'], '2H', 2.2, 2.2), ('t', ['2.6Hz'], '1H', 1.83, 1.83), ('t', ['7.1Hz'], '6H', 1.21, 1.21)] | 24 | 9 | 24 |
10.1002_adsc.201901358 | CCOC(=O)C(CC(c1ccc(C)cc1)=O)(CCC#C)C(=O)OCC | 2 | 2 | [0.43120405 0.78984378 0.56668201 0.83046877] | [0.11626839 0.84453128 0.8826287 0.91015633] | 13C NMR | 125 MHz | CDCl3 | 196.1, 170.7, 144.4, 134.2, 129.5, 128.3, 83.4, 69.2, 61.8, 55.0, 41.5, 31.8, 21.8, 14.6, 14.1 | null | [(196.1, None, None), (170.7, None, None), (144.4, None, None), (134.2, None, None), (129.5, None, None), (128.3, None, None), (83.4, None, None), (69.2, None, None), (61.8, None, None), (55.0, None, None), (41.5, None, None), (31.8, None, None), (21.8, None, None), (14.6, None, None), (14.1, None, None)] | 20 | 15 | 15 |
10.1002_adsc.201901358 | CCOC(=O)C(CCC#C)(CC(=O)c1ccc2ccccc2c1)C(=O)OCC | 3 | 3 | [0.43019303 0.17597657 0.56819856 0.21425783] | [0.11525736 0.23164063 0.88363977 0.38046877] | 1H NMR | 500 MHz | CDCl3 | 8.51 (s, 1H), 8.02 (d, J = 8.6 Hz, 1H), 7.97 (d, J = 8.0 Hz, 1H), 7.88 (t, J = 8.8 Hz, 2H), 7.58 (dt, J = 23.1, 7.2 Hz, 2H), 4.24 (q, J = 7.1 Hz, 4H), 3.92 (s, 2H), 2.47 (t, J = 7.6 Hz, 2H), 2.27 (t, J = 7.4 Hz, 2H), 1.84 (s, 1H), 1.26 (t, J = 7.1 Hz, 6H) | null | [('s', [], '1H', 8.51, 8.51), ('d', ['8.6Hz'], '1H', 8.02, 8.02), ('d', ['8.0Hz'], '1H', 7.97, 7.97), ('t', ['8.8Hz'], '2H', 7.88, 7.88), ('dt', ['23.1Hz', '7.2Hz'], '2H', 7.58, 7.58), ('q', ['7.1Hz'], '4H', 4.24, 4.24), ('s', [], '2H', 3.92, 3.92), ('t', ['7.6Hz'], '2H', 2.47, 2.47), ('t', ['7.4Hz'], '2H', 2.27, 2.27)... | 24 | 13 | 24 |
10.1002_adsc.201901358 | CCOC(=O)C(CCC#C)(CC(=O)c1ccc2ccccc2c1)C(=O)OCC | 3 | 3 | [0.43019303 0.17597657 0.56819856 0.21425783] | [0.11525736 0.23164063 0.88363977 0.38046877] | 13C NMR | 125 MHz | CDCl3 | 196.4, 170.6, 135.8, 133.9, 132.5, 129.9, 129.7, 128.7, 128.6, 127.9, 127.0, 123.7, 83.4, 69.3, 61.8, 55.1, 41.6, 31.8, 14.6, 14.1 | null | [(196.4, None, None), (170.6, None, None), (135.8, None, None), (133.9, None, None), (132.5, None, None), (129.9, None, None), (129.7, None, None), (128.7, None, None), (128.6, None, None), (127.9, None, None), (127.0, None, None), (123.7, None, None), (83.4, None, None), (69.3, None, None), (61.8, None, None), (55.1, ... | 23 | 20 | 20 |
10.1002_adsc.201901358 | COC(=O)C(C(c1ccccc1)CC(=O)c1ccccc1)(CC#C)C(=O)OC | 3 | 3 | [0.44181988 0.62109379 0.55556069 0.65937505] | [0.11475184 0.67734381 0.8841453 0.84218752] | 1H NMR | 700 MHz | CDCl3 | 7.92 (d, J = 7.7 Hz, 2H), 7.51 (t, J = 7.4 Hz, 1H), 7.41 (t, J = 7.7 Hz, 2H), 7.22 (tt, J = 13.7, 7.4 Hz, 5H), 4.43 (dd, J = 10.9, 2.4 Hz, 1H), 3.87-3.80 (m, 4H), 3.80-3.73 (m, 4H), 2.77 (dd, J = 17.2, 2.6 Hz, 1H), 2.52 (dd, J = 17.2, 2.6 Hz, 1H), 2.17 (t, J = 2.5 Hz, 1H) | null | [('d', ['7.7Hz'], '2H', 7.92, 7.92), ('t', ['7.4Hz'], '1H', 7.51, 7.51), ('t', ['7.7Hz'], '2H', 7.41, 7.41), ('tt', ['13.7Hz', '7.4Hz'], '5H', 7.22, 7.22), ('dd', ['10.9Hz', '2.4Hz'], '1H', 4.43, 4.43), ('m', [], '4H', 3.87, 3.8), ('m', [], '4H', 3.8, 3.73), ('dd', ['17.2Hz', '2.6Hz'], '1H', 2.77, 2.77), ('dd', ['17.2H... | 22 | 11 | 22 |
10.1002_adsc.201901358 | COC(=O)C(C(c1ccccc1)CC(=O)c1ccccc1)(CC#C)C(=O)OC | 3 | 3 | [0.44181988 0.62109379 0.55556069 0.65937505] | [0.11475184 0.67734381 0.8841453 0.84218752] | 13C NMR | 175 MHz | CDCl3 | 197.8, 170.11, 170.05, 138.6, 137.1, 133.0, 129.1, 128.6, 128.5, 128.2, 127.7, 79.4, 72.5, 61.1, 53.0, 52.8, 43.6, 41.6, 24.3 | null | [(197.8, None, None), (170.11, None, None), (170.05, None, None), (138.6, None, None), (137.1, None, None), (133.0, None, None), (129.1, None, None), (128.6, None, None), (128.5, None, None), (128.2, None, None), (127.7, None, None), (79.4, None, None), (72.5, None, None), (61.1, None, None), (53.0, None, None), (52.8,... | 23 | 17 | 19 |
10.1002_adsc.201901358 | COC(=O)C(C(C)CC(=O)c1ccccc1)(CC#C)C(=O)OC | 4 | 4 | [0.44181988 0.09243165 0.55606623 0.12988282] | [0.11601563 0.14833985 0.88465084 0.29609376] | 1H NMR | 700 MHz | CDCl3 | 8.01 (d, J = 7.2 Hz, 2H), 7.55 (t, J = 7.4 Hz, 1H), 7.46 (t, J = 7.7 Hz, 2H), 3.79 (s, 3H), 3.76 (s, 3H), 3.50 (d, J = 14.9 Hz, 1H), 3.26-3.16 (m, 1H), 3.01-2.80 (m, 3H), 2.07 (t, J = 2.7 Hz, 1H), 0.98 (d, J = 6.8 Hz, 3H) | null | [('d', ['7.2Hz'], '2H', 8.01, 8.01), ('t', ['7.4Hz'], '1H', 7.55, 7.55), ('t', ['7.7Hz'], '2H', 7.46, 7.46), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.76, 3.76), ('d', ['14.9Hz'], '1H', 3.5, 3.5), ('m', [], '1H', 3.26, 3.16), ('m', [], '3H', 3.01, 2.8), ('t', ['2.7Hz'], '1H', 2.07, 2.07), ('d', ['6.8Hz'], '3H', 0.... | 20 | 9 | 20 |
10.1002_adsc.201901358 | COC(=O)C(C(C)CC(=O)c1ccccc1)(CC#C)C(=O)OC | 4 | 4 | [0.44181988 0.09243165 0.55606623 0.12988282] | [0.11601563 0.14833985 0.88465084 0.29609376] | 13C NMR | 175 MHz | CDCl3 | 198.9, 170.5, 170.1, 137.1, 133.2, 128.7, 128.4, 79.4, 71.8, 60.7, 52.9, 52.7, 42.5, 32.6, 23.0, 15.7 | null | [(198.9, None, None), (170.5, None, None), (170.1, None, None), (137.1, None, None), (133.2, None, None), (128.7, None, None), (128.4, None, None), (79.4, None, None), (71.8, None, None), (60.7, None, None), (52.9, None, None), (52.7, None, None), (42.5, None, None), (32.6, None, None), (23.0, None, None), (15.7, None,... | 18 | 14 | 16 |
10.1002_adsc.201901358 | CCOC(=O)C(C(C)CC(=O)c1ccccc1)(CC#C)C(=O)OCC | 4 | 4 | [0.44181988 0.31406252 0.55606623 0.35234378] | [0.11551012 0.37089847 0.88363977 0.51953129] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 7.3 Hz, 2H), 7.53 (t, J = 7.3 Hz, 1H), 7.44 (t, J = 7.6 Hz, 2H), 4.35-4.14 (m, 4H), 3.52 (d, J = 16.5 Hz, 1H), 3.29-3.11 (m, 1H), 3.04-2.76 (m, 3H), 2.05 (t, J = 2.7 Hz, 1H), 1.26 (dt, J = 15.7, 7.1 Hz, 6H), 0.97 (d, J = 6.8 Hz, 3H) | null | [('d', ['7.3Hz'], '2H', 8.0, 8.0), ('t', ['7.3Hz'], '1H', 7.53, 7.53), ('t', ['7.6Hz'], '2H', 7.44, 7.44), ('m', [], '4H', 4.35, 4.14), ('d', ['16.5Hz'], '1H', 3.52, 3.52), ('m', [], '1H', 3.29, 3.11), ('m', [], '3H', 3.04, 2.76), ('t', ['2.7Hz'], '1H', 2.05, 2.05), ('dt', ['15.7Hz', '7.1Hz'], '6H', 1.26, 1.26), ('d', ... | 24 | 10 | 24 |
10.1002_adsc.201901358 | CCOC(=O)C(C(C)CC(=O)c1ccccc1)(CC#C)C(=O)OCC | 4 | 4 | [0.44181988 0.31406252 0.55606623 0.35234378] | [0.11551012 0.37089847 0.88363977 0.51953129] | 13C NMR | 100 MHz | CDCl3 | 198.9, 170.0, 169.5, 137.1, 133.1, 128.6, 128.2, 79.5, 71.7, 61.7, 61.6, 60.3, 42.5, 32.2, 22.8, 15.5, 14.2, 14.1 | null | [(198.9, None, None), (170.0, None, None), (169.5, None, None), (137.1, None, None), (133.1, None, None), (128.6, None, None), (128.2, None, None), (79.5, None, None), (71.7, None, None), (61.7, None, None), (61.6, None, None), (60.3, None, None), (42.5, None, None), (32.2, None, None), (22.8, None, None), (15.5, None,... | 20 | 15 | 18 |
10.1002_adsc.201901358 | CCOC(=O)C(CCC#Cc1ccccc1)(CC(=O)c1ccccc1)C(=O)OCC | 4 | 4 | [0.42362133 0.77343758 0.57274817 0.82187506] | [0.11525736 0.82812508 0.88465084 0.89375005] | 1H NMR | 500 MHz | CDCl3 | 7.97 (d, J = 7.4 Hz, 2H), 7.53 (t, J = 7.4 Hz, 1H), 7.41 (t, J = 7.6 Hz, 2H), 7.21 (q, J = 6.0, 5.4 Hz, 5H), 4.22 (q, J = 6.9 Hz, 4H), 3.85 (s, 2H), 2.60-2.34 (m, 4H), 1.25 (t, J = 7.1 Hz, 6H) | null | [('d', ['7.4Hz'], '2H', 7.97, 7.97), ('t', ['7.4Hz'], '1H', 7.53, 7.53), ('t', ['7.6Hz'], '2H', 7.41, 7.41), ('q', ['6.0Hz', '5.4Hz'], '5H', 7.21, 7.21), ('q', ['6.9Hz'], '4H', 4.22, 4.22), ('s', [], '2H', 3.85, 3.85), ('m', [], '4H', 2.6, 2.34), ('t', ['7.1Hz'], '6H', 1.25, 1.25)] | 26 | 11 | 26 |
10.1002_adsc.201901358 | CCOC(=O)C(C(=O)OCC)(CCC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1 | 5 | 5 | [0.41351106 0.19238283 0.58437502 0.2419922 ] | [0.1167739 0.24882814 0.88515627 0.39648441] | 1H NMR | 500 MHz | CDCl3 | 7.86 (d, J = 8.0 Hz, 2H), 7.31 (d, J = 8.0 Hz, 2H), 7.23-7.09 (m, 5H), 4.21 (q, J = 7.0 Hz, 4H), 3.83 (s, 2H), 2.47 (dd, J = 16.0, 5.9 Hz, 4H), 1.23 (t, J = 7.1 Hz, 6H) | null | [('d', ['8.0Hz'], '2H', 7.86, 7.86), ('d', ['8.0Hz'], '2H', 7.31, 7.31), ('m', [], '5H', 7.23, 7.09), ('q', ['7.0Hz'], '4H', 4.21, 4.21), ('s', [], '2H', 3.83, 3.83), ('dd', ['16.0Hz', '5.9Hz'], '4H', 2.47, 2.47), ('t', ['7.1Hz'], '6H', 1.23, 1.23)] | 25 | 10 | 25 |
10.1039_d3ob00927k | CC#CCOc1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc13)OCO4)C(=O)OC2 | 2 | 2 | [0.43798936 0.57148442 0.55729039 0.70664068] | [0.14912627 0.71875007 0.84283955 0.77343757] | 1H NMR | 600 MHz | CDCl3 | 7.55 (s, 1H), 7.08 (s, 1H), 6.53 (s, 2H), 6.09 (s, 2H), 5.54 (s, 2H), 4.81 (s, 2H), 3.96 (s, 3H), 3.84 (s, 6H), 1.87 (s, 3H) | null | [('s', [], '1H', 7.55, 7.55), ('s', [], '1H', 7.08, 7.08), ('s', [], '2H', 6.53, 6.53), ('s', [], '2H', 6.09, 6.09), ('s', [], '2H', 5.54, 5.54), ('s', [], '2H', 4.81, 4.81), ('s', [], '3H', 3.96, 3.96), ('s', [], '6H', 3.84, 3.84), ('s', [], '3H', 1.87, 1.87)] | 22 | 9 | 22 |
10.1039_d3ob00927k | CC#CCOc1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc13)OCO4)C(=O)OC2 | 2 | 2 | [0.43798936 0.57148442 0.55729039 0.70664068] | [0.14912627 0.71875007 0.84283955 0.77343757] | 13C NMR | 151 MHz | CDCl3 | 169.5, 153.1, 150.2, 149.0, 146.8, 137.9, 136.4, 132.5, 130.4, 128.7, 128.6, 119.5, 107.6, 104.3, 102.0, 98.7, 85.2, 74.4, 67.0, 61.3, 61.2, 56.3, 3.8 | null | [(169.5, None, None), (153.1, None, None), (150.2, None, None), (149.0, None, None), (146.8, None, None), (137.9, None, None), (136.4, None, None), (132.5, None, None), (130.4, None, None), (128.7, None, None), (128.6, None, None), (119.5, None, None), (107.6, None, None), (104.3, None, None), (102.0, None, None), (98.... | 26 | 23 | 23 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(OCc4ccccc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 3 | 3 | [0.4385417 0.10976563 0.55729039 0.24570315] | [0.14857395 0.25664064 0.84836274 0.31132815] | 1H NMR | 600 MHz | CDCl3 | 7.59 (s, 1H), 7.48-7.40 (m, 5H), 7.09 (s, 1H), 6.53 (s, 2H), 6.08 (s, 2H), 5.21 (s, 2H), 5.21 (s, 2H), 3.96 (s, 3H), 3.83 (s, 6H) | null | [('s', [], '1H', 7.59, 7.59), ('m', [], '5H', 7.48, 7.4), ('s', [], '1H', 7.09, 7.09), ('s', [], '2H', 6.53, 6.53), ('s', [], '2H', 6.08, 6.08), ('s', [], '2H', 5.21, 5.21), ('s', [], '2H', 5.21, 5.21), ('s', [], '3H', 3.96, 3.96), ('s', [], '6H', 3.83, 3.83)] | 24 | 11 | 24 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(OCc4ccccc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 3 | 3 | [0.4385417 0.10976563 0.55729039 0.24570315] | [0.14857395 0.25664064 0.84836274 0.31132815] | 13C NMR | 151 MHz | CDCl3 | 169.4, 153.0, 150.1, 149.0, 147.3, 137.7, 136.6, 135.9, 132.4, 130.4, 129.0, 128.9, 128.4, 128.1, 127.8, 119.4, 107.5, 104.2, 102.0, 98.7, 75.1, 66.7, 61.1, 56.2 | null | [(169.4, None, None), (153.0, None, None), (150.1, None, None), (149.0, None, None), (147.3, None, None), (137.7, None, None), (136.6, None, None), (135.9, None, None), (132.4, None, None), (130.4, None, None), (129.0, None, None), (128.9, None, None), (128.4, None, None), (128.1, None, None), (127.8, None, None), (119... | 29 | 24 | 24 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(OCCc4ccccc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 3 | 3 | [0.43025691 0.50351565 0.56391821 0.63945315] | [0.14912627 0.65078126 0.84836274 0.70546876] | 1H NMR | 600 MHz | CDCl3 | 7.41-7.28 (m, 6H), 7.04 (s, 1H), 6.50 (s, 2H), 6.06 (s, 2H), 5.25 (s, 2H), 4.37 (t, J = 6.5 Hz, 2H), 3.95 (s, 3H), 3.82 (s, 6H), 3.20 (t, J = 6.5 Hz, 2H) | null | [('m', [], '6H', 7.41, 7.28), ('s', [], '1H', 7.04, 7.04), ('s', [], '2H', 6.5, 6.5), ('s', [], '2H', 6.06, 6.06), ('s', [], '2H', 5.25, 5.25), ('t', ['6.5Hz'], '2H', 4.37, 4.37), ('s', [], '3H', 3.95, 3.95), ('s', [], '6H', 3.82, 3.82), ('t', ['6.5Hz'], '2H', 3.2, 3.2)] | 26 | 12 | 26 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(OCCc4ccccc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 3 | 3 | [0.43025691 0.50351565 0.56391821 0.63945315] | [0.14912627 0.65078126 0.84836274 0.70546876] | 13C NMR | 151 MHz | CDCl3 | 169.4, 152.9, 149.9, 148.9, 147.6, 137.9, 137.6, 135.5, 132.2, 130.5, 129.2, 128.8, 128.3, 127.0, 126.8, 119.4, 107.4, 107.4, 104.0, 101.9, 98.6, 73.7, 66.4, 61.1, 56.1, 36.8 | null | [(169.4, None, None), (152.9, None, None), (149.9, None, None), (148.9, None, None), (147.6, None, None), (137.9, None, None), (137.6, None, None), (135.5, None, None), (132.2, None, None), (130.5, None, None), (129.2, None, None), (128.8, None, None), (128.3, None, None), (127.0, None, None), (126.8, None, None), (119... | 30 | 25 | 26 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(OC/C=C/c4ccccc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 4 | 4 | [0.43688473 0.10976563 0.55729039 0.26406251] | [0.14802163 0.27539064 0.84946742 0.32460939] | 1H NMR | 600 MHz | CDCl3 | 7.61 (s, 1H), 7.43 (d, J = 7.2 Hz, 2H), 7.35 (t, J = 7.5 Hz, 2H), 7.29 (t, J = 7.3 Hz, 1H), 7.08 (s, 1H), 6.78 (d, J = 15.8 Hz, 1H), 6.53 (s, 2H), 6.50 (dt, J = 15.9, 6.0 Hz, 1H), 6.08 (s, 2H), 5.48 (s, 2H), 4.87-4.83 (m, 2H), 3.96 (s, 3H), 3.83 (s, 6H) | null | [('s', [], '1H', 7.61, 7.61), ('d', ['7.2Hz'], '2H', 7.43, 7.43), ('t', ['7.5Hz'], '2H', 7.35, 7.35), ('t', ['7.3Hz'], '1H', 7.29, 7.29), ('s', [], '1H', 7.08, 7.08), ('d', ['15.8Hz'], '1H', 6.78, 6.78), ('s', [], '2H', 6.53, 6.53), ('dt', ['15.9Hz', '6.0Hz'], '1H', 6.5, 6.5), ('s', [], '2H', 6.08, 6.08), ('s', [], '2H... | 26 | 13 | 26 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(OC/C=C/c4ccccc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 4 | 4 | [0.43688473 0.10976563 0.55729039 0.26406251] | [0.14802163 0.27539064 0.84946742 0.32460939] | 13C NMR | 151 MHz | CDCl3 | 169.4, 152.9, 150.1, 148.9, 147.3, 137.6, 135.9, 135.7, 134.1, 132.3, 130.4, 128.8, 128.4, 127.4, 126.7, 123.9, 119.4, 107.4, 107.4, 104.1, 102.0, 98.6, 73.6, 66.7, 61.0, 56.1 | null | [(169.4, None, None), (152.9, None, None), (150.1, None, None), (148.9, None, None), (147.3, None, None), (137.6, None, None), (135.9, None, None), (135.7, None, None), (134.1, None, None), (132.3, None, None), (130.4, None, None), (128.8, None, None), (128.4, None, None), (127.4, None, None), (126.7, None, None), (123... | 31 | 26 | 26 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(OC(C)=O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 4 | 4 | [0.4385417 0.55546878 0.55729039 0.66953131] | [0.14802163 0.6816407 0.85057205 0.7363282 ] | 1H NMR | 600 MHz | CDCl3 | 7.23 (s, 1H), 7.11 (s, 1H), 6.54 (s, 2H), 6.09 (s, 2H), 5.25 (s, 2H), 3.96 (s, 3H), 3.83 (s, 6H), 2.51 (s, 3H) | null | [('s', [], '1H', 7.23, 7.23), ('s', [], '1H', 7.11, 7.11), ('s', [], '2H', 6.54, 6.54), ('s', [], '2H', 6.09, 6.09), ('s', [], '2H', 5.25, 5.25), ('s', [], '3H', 3.96, 3.96), ('s', [], '6H', 3.83, 3.83), ('s', [], '3H', 2.51, 2.51)] | 20 | 8 | 20 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(OC(C)=O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 4 | 4 | [0.4385417 0.55546878 0.55729039 0.66953131] | [0.14802163 0.6816407 0.85057205 0.7363282 ] | 13C NMR | 151 MHz | CDCl3 | 169.0, 168.1, 153.1, 150.7, 149.2, 138.8, 138.6, 138.0, 132.3, 130.8, 129.9, 127.8, 119.4, 107.4, 104.4, 102.3, 97.4, 66.4, 61.1, 56.3, 20.8 | null | [(169.0, None, None), (168.1, None, None), (153.1, None, None), (150.7, None, None), (149.2, None, None), (138.8, None, None), (138.6, None, None), (138.0, None, None), (132.3, None, None), (130.8, None, None), (129.9, None, None), (127.8, None, None), (119.4, None, None), (107.4, None, None), (104.4, None, None), (102... | 24 | 21 | 21 |
10.1039_d3ob00927k | O(c1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc13)OCO4)C(=O)OC2)S(=O)(=O)C(F)(F)F | 5 | 5 | [0.43633239 0.12695313 0.55784273 0.22968751] | [0.14912627 0.23789065 0.84946742 0.28554689] | 1H NMR | 600 MHz | CDCl3 | 7.42 (s, 1H), 7.14 (s, 1H), 6.52 (s, 2H), 6.15 (s, 2H), 5.47 (s, 2H), 3.96 (s, 3H), 3.83 (s, 6H) | null | [('s', [], '1H', 7.42, 7.42), ('s', [], '1H', 7.14, 7.14), ('s', [], '2H', 6.52, 6.52), ('s', [], '2H', 6.15, 6.15), ('s', [], '2H', 5.47, 5.47), ('s', [], '3H', 3.96, 3.96), ('s', [], '6H', 3.83, 3.83)] | 17 | 7 | 17 |
10.1039_d3ob00927k | O(c1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc13)OCO4)C(=O)OC2)S(=O)(=O)C(F)(F)F | 5 | 5 | [0.43633239 0.12695313 0.55784273 0.22968751] | [0.14912627 0.23789065 0.84946742 0.28554689] | 13C NMR | 151 MHz | CDCl3 | 167.9, 153.3, 151.9, 149.8, 141.3, 138.3, 136.4, 133.2, 131.8, 129.1, 128.1, 119.9, 118.7 (d, J = 319.9 Hz), 107.2, 104.7, 102.7, 97.5, 65.8, 61.1, 56.31 | null | [(167.9, None, None), (153.3, None, None), (151.9, None, None), (149.8, None, None), (141.3, None, None), (138.3, None, None), (136.4, None, None), (133.2, None, None), (131.8, None, None), (129.1, None, None), (128.1, None, None), (119.9, None, None), (118.7, 'd', 319.9), (107.2, None, None), (104.7, None, None), (102... | 23 | 20 | 20 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)c(Br)c(OC)c1OC | 7 | 7 | [0.43688473 0.42421876 0.55729039 0.52109377] | [0.14802163 0.53281252 0.84891508 0.60156254] | 1H NMR | 600 MHz | DMSO-d6 | 10.59 (s, 1H), 7.62 (s, 1H), 6.74 (s, 1H), 6.60 (s, 1H), 6.17 (d, J = 4.8 Hz, 2H), 5.45-5.35 (m, 2H), 3.88 (s, 3H), 3.84 (s, 3H), 3.73 (s, 3H) | null | [('s', [], '1H', 10.59, 10.59), ('s', [], '1H', 7.62, 7.62), ('s', [], '1H', 6.74, 6.74), ('s', [], '1H', 6.6, 6.6), ('d', ['4.8Hz'], '2H', 6.17, 6.17), ('m', [], '2H', 5.45, 5.35), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.73, 3.73)] | 17 | 9 | 17 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)c(Br)c(OC)c1OC | 7 | 7 | [0.43688473 0.42421876 0.55729039 0.52109377] | [0.14802163 0.53281252 0.84891508 0.60156254] | 13C NMR | 151 MHz | DMSO-d6 | 169.2, 152.4, 150.2, 148.9, 148.7, 146.0, 142.1, 132.1, 130.5, 128.5, 124.7, 122.2, 119.6, 110.9, 110.2, 102.1, 102.0, 98.3, 67.0, 60.9, 60.8, 56.1 | null | [(169.2, None, None), (152.4, None, None), (150.2, None, None), (148.9, None, None), (148.7, None, None), (146.0, None, None), (142.1, None, None), (132.1, None, None), (130.5, None, None), (128.5, None, None), (124.7, None, None), (122.2, None, None), (119.6, None, None), (110.9, None, None), (110.2, None, None), (102... | 22 | 22 | 22 |
10.1039_d3ob00927k | O=C1OCc2c1c(-c1cc(OC)c(OC)c(OC)c1Cl)c1cc3c(cc1c2O)OCO3 | 8 | 8 | [0.43136153 0.08808594 0.56447055 0.19570314] | [0.14857395 0.21777346 0.84946742 0.28339844] | 1H NMR | 600 MHz | DMSO-d6 | 10.59 (s, 1H), 7.62 (s, 1H), 6.73 (s, 1H), 6.64 (s, 1H), 6.17 (d, J = 3.1 Hz, 2H), 5.45-5.34 (m, 2H), 3.89 (s, 3H), 3.86 (s, 3H), 3.73 (s, 3H) | null | [('s', [], '1H', 10.59, 10.59), ('s', [], '1H', 7.62, 7.62), ('s', [], '1H', 6.73, 6.73), ('s', [], '1H', 6.64, 6.64), ('d', ['3.1Hz'], '2H', 6.17, 6.17), ('m', [], '2H', 5.45, 5.34), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.73, 3.73)] | 17 | 9 | 17 |
10.1039_d3ob00927k | O=C1OCc2c1c(-c1cc(OC)c(OC)c(OC)c1Cl)c1cc3c(cc1c2O)OCO3 | 8 | 8 | [0.43136153 0.08808594 0.56447055 0.19570314] | [0.14857395 0.21777346 0.84946742 0.28339844] | 13C NMR | 151 MHz | DMSO-d6 | 169.3, 151.8, 149.3, 148.9, 148.7, 146.0, 142.3, 130.6, 129.9, 126.6, 124.7, 122.2, 119.8, 119.2, 110.7, 102.1, 102.0, 98.3, 67.0, 61.0, 60.8, 56.1 | null | [(169.3, None, None), (151.8, None, None), (149.3, None, None), (148.9, None, None), (148.7, None, None), (146.0, None, None), (142.3, None, None), (130.6, None, None), (129.9, None, None), (126.6, None, None), (124.7, None, None), (122.2, None, None), (119.8, None, None), (119.2, None, None), (110.7, None, None), (102... | 22 | 22 | 22 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(F)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 8 | 8 | [0.4385417 0.52343754 0.55673805 0.64375004] | [0.1474693 0.65312503 0.85001971 0.70781253] | 1H NMR | 600 MHz | DMSO-d6 | 8.21 (s, 1H), 7.44 (s, 1H), 7.02 (t, J = 8.6 Hz, 2H), 6.95 (s, 1H), 6.73-6.65 (m, 2H), 6.61 (s, 2H), 6.17 (s, 2H), 5.09 (s, 2H), 3.77 (s, 3H), 3.74 (s, 6H) | null | [('s', [], '1H', 8.21, 8.21), ('s', [], '1H', 7.44, 7.44), ('t', ['8.6Hz'], '2H', 7.02, 7.02), ('s', [], '1H', 6.95, 6.95), ('m', [], '2H', 6.73, 6.65), ('s', [], '2H', 6.61, 6.61), ('s', [], '2H', 6.17, 6.17), ('s', [], '2H', 5.09, 5.09), ('s', [], '3H', 3.77, 3.77), ('s', [], '6H', 3.74, 3.74)] | 22 | 10 | 22 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(F)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 8 | 8 | [0.4385417 0.52343754 0.55673805 0.64375004] | [0.1474693 0.65312503 0.85001971 0.70781253] | 13C NMR | 151 MHz | DMSO-d6 | 169.12, 152.5, 149.1 (d, J = 196.3 Hz), 141.6, 137.0, 135.2, 133.4 131.2, 131.0, 130.6, 129.9, 119.2, 116.4, 116.3, 115.7, 115.6, 107.5, 103.2, 102.3, 99.5, 67.3, 60.1, 55.9 | null | [(169.12, None, None), (133.4, None, None), (152.5, None, None), (149.1, 'd', 196.3), (141.6, None, None), (137.0, None, None), (135.2, None, None), (131.2, None, None), (131.0, None, None), (130.6, None, None), (129.9, None, None), (119.2, None, None), (116.4, None, None), (116.3, None, None), (115.7, None, None), (11... | 28 | 23 | 23 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(F)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 8 | 8 | [0.4385417 0.52343754 0.55673805 0.64375004] | [0.1474693 0.65312503 0.85001971 0.70781253] | 19F NMR | 565 MHz | DMSO-d6 | -125.55 (tt, J = 8.4, 4.5 Hz) | null | [(-125.55, 'tt', [8.4, 4.5])] | 1 | 1 | 1 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(Cl)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 9 | 9 | [0.4385417 0.12734376 0.55784273 0.24765627] | [0.14802163 0.25683596 0.84394423 0.31113283] | 1H NMR | 600 MHz | DMSO-d6 | 8.39 (s, 1H), 7.40 (s, 1H), 7.20 (d, J = 8.8 Hz, 2H), 6.97 (s, 1H), 6.66 (d, J = 8.8 Hz, 2H), 6.63 (s, 2H), 6.18 (s, 2H), 5.15 (s, 2H), 3.79 (s, 3H), 3.75 (s, 6H) | null | [('s', [], '1H', 8.39, 8.39), ('s', [], '1H', 7.4, 7.4), ('d', ['8.8Hz'], '2H', 7.2, 7.2), ('s', [], '1H', 6.97, 6.97), ('d', ['8.8Hz'], '2H', 6.66, 6.66), ('s', [], '2H', 6.63, 6.63), ('s', [], '2H', 6.18, 6.18), ('s', [], '2H', 5.15, 5.15), ('s', [], '3H', 3.79, 3.79), ('s', [], '6H', 3.75, 3.75)] | 22 | 10 | 22 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(Br)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 9 | 9 | [0.4385417 0.51484379 0.55784273 0.63515626] | [0.14691699 0.64453125 0.84339189 0.69843754] | 1H NMR | 600 MHz | DMSO-d6 | 8.40 (s, 1H), 7.41 (s, 1H), 7.30 (d, J = 7.6 Hz, 2H), 6.99 (s, 1H), 6.64 (s, 2H), 6.61 (d, J = 7.6 Hz, 2H), 6.17 (s, 2H), 5.16 (s, 2H), 3.79 (s, 3H), 3.76 (s, 6H) | null | [('s', [], '1H', 8.4, 8.4), ('s', [], '1H', 7.41, 7.41), ('d', ['7.6Hz'], '2H', 7.3, 7.3), ('s', [], '1H', 6.99, 6.99), ('s', [], '2H', 6.64, 6.64), ('d', ['7.6Hz'], '2H', 6.61, 6.61), ('s', [], '2H', 6.17, 6.17), ('s', [], '2H', 5.16, 5.16), ('s', [], '3H', 3.79, 3.79), ('s', [], '6H', 3.76, 3.76)] | 22 | 10 | 22 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(Br)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 9 | 9 | [0.4385417 0.51484379 0.55784273 0.63515626] | [0.14691699 0.64453125 0.84339189 0.69843754] | 13C NMR | 151 MHz | DMSO-d6 | 169.1, 152.6, 149.8, 148.5, 144.7, 137.0, 136.1, 134.6, 131.8, 131.1, 130.5, 130.5, 130.1, 119.2, 116.4, 109.4, 107.5, 103.3, 102.4, 99.4, 67.3, 60.1, 56.0 | null | [(169.1, None, None), (152.6, None, None), (149.8, None, None), (148.5, None, None), (144.7, None, None), (137.0, None, None), (136.1, None, None), (134.6, None, None), (131.8, None, None), (131.1, None, None), (130.5, None, None), (130.5, None, None), (130.1, None, None), (119.2, None, None), (116.4, None, None), (109... | 28 | 23 | 23 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(C)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 10 | 10 | [0.43798936 0.09042969 0.55729039 0.20898439] | [0.1474693 0.21914064 0.84725811 0.27460938] | 1H NMR | 600 MHz | DMSO-d6 | 8.11 (s, 1H), 7.46 (s, 1H), 7.00 (d, J = 8.1 Hz, 2H), 6.95 (s, 1H), 6.62 (d, J = 8.7 Hz, 4H), 6.17 (s, 2H), 5.08 (s, 2H), 3.78 (s, 3H), 3.75 (s, 6H), 2.21 (s, 3H) | null | [('s', [], '1H', 8.11, 8.11), ('s', [], '1H', 7.46, 7.46), ('d', ['8.1Hz'], '2H', 7.0, 7.0), ('s', [], '1H', 6.95, 6.95), ('d', ['8.7Hz'], '4H', 6.62, 6.62), ('s', [], '2H', 6.17, 6.17), ('s', [], '2H', 5.08, 5.08), ('s', [], '3H', 3.78, 3.78), ('s', [], '6H', 3.75, 3.75), ('s', [], '3H', 2.21, 2.21)] | 25 | 11 | 25 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(C)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 10 | 10 | [0.43798936 0.09042969 0.55729039 0.20898439] | [0.1474693 0.21914064 0.84725811 0.27460938] | 13C NMR | 151 MHz | DMSO-d6 | 169.2, 152.5, 149.5, 148.3, 142.5, 136.9, 134.7, 132.9, 131.5, 131.0, 130.7, 129.8, 129.5, 127.7, 119.2, 115.5, 107.6, 103.1, 102.2, 99.6, 67.4, 60.1, 56.0, 20.2 | null | [(169.2, None, None), (152.5, None, None), (149.5, None, None), (148.3, None, None), (142.5, None, None), (136.9, None, None), (134.7, None, None), (132.9, None, None), (131.5, None, None), (131.0, None, None), (130.7, None, None), (129.8, None, None), (129.5, None, None), (127.7, None, None), (119.2, None, None), (115... | 29 | 24 | 24 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(C(C)C)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 10 | 10 | [0.4357801 0.48203127 0.55839501 0.61171876] | [0.14857395 0.62578128 0.84946742 0.68125006] | 1H NMR | 600 MHz | DMSO-d6 | 8.13 (s, 1H), 7.47 (s, 1H), 7.06 (d, J = 8.2 Hz, 2H), 6.96 (s, 1H), 6.64 (d, J = 7.9 Hz, 4H), 6.17 (s, 2H), 5.10 (s, 2H), 3.79 (s, 3H), 3.75 (s, 6H), 2.78 (p, J = 6.9 Hz, 1H), 1.16 (d, J = 6.9 Hz, 6H) | null | [('s', [], '1H', 8.13, 8.13), ('s', [], '1H', 7.47, 7.47), ('d', ['8.2Hz'], '2H', 7.06, 7.06), ('s', [], '1H', 6.96, 6.96), ('d', ['7.9Hz'], '4H', 6.64, 6.64), ('s', [], '2H', 6.17, 6.17), ('s', [], '2H', 5.1, 5.1), ('s', [], '3H', 3.79, 3.79), ('s', [], '6H', 3.75, 3.75), ('p', ['6.9Hz'], '1H', 2.78, 2.78), ('d', ['6.... | 29 | 12 | 29 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc(C(C)C)cc4)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 10 | 10 | [0.4357801 0.48203127 0.55839501 0.61171876] | [0.14857395 0.62578128 0.84946742 0.68125006] | 13C NMR | 151 MHz | DMSO-d6 | 169.3, 152.5, 149.5, 148.4, 142.9, 139.0, 136.9, 134.9, 133.1, 131.5, 139.0, 130.7, 129.9, 126.9, 119.2, 115.3, 107.6, 103.1, 102.3, 99.7, 67.4, 60.1, 55.9, 32.6, 24.2 | null | [(169.3, None, None), (152.5, None, None), (149.5, None, None), (148.4, None, None), (142.9, None, None), (139.0, None, None), (136.9, None, None), (134.9, None, None), (133.1, None, None), (131.5, None, None), (139.0, None, None), (130.7, None, None), (129.9, None, None), (126.9, None, None), (119.2, None, None), (115... | 31 | 25 | 25 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc5c(c4)OCO5)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 11 | 11 | [0.43633239 0.090625 0.55784273 0.20976564] | [0.1474693 0.21953126 0.84836274 0.26796876] | 1H NMR | 600 MHz | DMSO-d6 | 8.04 (s, 1H), 7.49 (s, 1H), 6.95 (s, 1H), 6.75 (d, J = 8.3 Hz, 1H), 6.62 (s, 2H), 6.41 (s, 1H), 6.17 (s, 2H), 6.14 (d, J = 8.0 Hz, 1H), 5.93 (s, 2H), 5.07 (s, 2H), 3.78 (s, 3H), 3.75 (s, 6H) | null | [('s', [], '1H', 8.04, 8.04), ('s', [], '1H', 7.49, 7.49), ('s', [], '1H', 6.95, 6.95), ('d', ['8.3Hz'], '1H', 6.75, 6.75), ('s', [], '2H', 6.62, 6.62), ('s', [], '1H', 6.41, 6.41), ('s', [], '2H', 6.17, 6.17), ('d', ['8.0Hz'], '1H', 6.14, 6.14), ('s', [], '2H', 5.93, 5.93), ('s', [], '2H', 5.07, 5.07), ('s', [], '3H',... | 23 | 12 | 23 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc5c(c4)OCO5)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 11 | 11 | [0.43633239 0.090625 0.55784273 0.20976564] | [0.1474693 0.21953126 0.84836274 0.26796876] | 13C NMR | 151 MHz | DMSO-d6 | 169.2, 152.5, 149.5, 148.3, 147.9, 140.6, 140.1, 136.9, 134.5, 132.4, 132.0, 131.0, 130.8, 129.4, 119.3, 108.4, 108.0, 107.6, 103.1, 102.2, 100.7, 99.6, 98.8, 67.4, 60.1, 55.9 | null | [(169.2, None, None), (152.5, None, None), (149.5, None, None), (148.3, None, None), (147.9, None, None), (140.6, None, None), (140.1, None, None), (136.9, None, None), (134.5, None, None), (132.4, None, None), (132.0, None, None), (131.0, None, None), (130.8, None, None), (129.4, None, None), (119.3, None, None), (108... | 29 | 26 | 26 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc5c(c4)-c4ccccc4C5(C)C)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 12 | 12 | [0.42473371 0.13203126 0.5694414 0.26015626] | [0.14802163 0.27539064 0.84946742 0.32460939] | 1H NMR | 600 MHz | DMSO-d6 | 8.48 (s, 1H), 7.64 (d, J = 7.5 Hz, 1H), 7.61 (d, J = 8.2 Hz, 1H), 7.56 (s, 1H), 7.46 (d, J = 7.4 Hz, 1H), 7.26 (td, J = 7.4, 1.2 Hz, 1H), 7.19 (td, J = 7.4, 1.2 Hz, 1H), 6.98 (s, 1H), 6.95 (d, J = 2.1 Hz, 1H), 6.68 (d, J = 2.1 Hz, 1H), 6.65 (s, 2H), 6.18 (s, 2H), 5.11 (s, 2H), 3.79 (s, 3H), 3.77 (s, 6H), 1.40 (s, 6H) | null | [('s', [], '1H', 8.48, 8.48), ('d', ['7.5Hz'], '1H', 7.64, 7.64), ('d', ['8.2Hz'], '1H', 7.61, 7.61), ('s', [], '1H', 7.56, 7.56), ('d', ['7.4Hz'], '1H', 7.46, 7.46), ('td', ['7.4Hz', '1.2Hz'], '1H', 7.26, 7.26), ('td', ['7.4Hz', '1.2Hz'], '1H', 7.19, 7.19), ('s', [], '1H', 6.98, 6.98), ('d', ['2.1Hz'], '1H', 6.95, 6.9... | 31 | 16 | 31 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(Nc4ccc5c(c4)-c4ccccc4C5(C)C)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC | 12 | 12 | [0.42473371 0.13203126 0.5694414 0.26015626] | [0.14802163 0.27539064 0.84946742 0.32460939] | 13C NMR | 151 MHz | DMSO-d6 | 169.3, 154.8, 152.6, 152.5, 149.5, 148.4, 144.5, 139.0, 137.0, 134.8, 132.7, 131.0, 130.9, 130.7, 130.0, 129.6, 126.9, 125.7, 122.5, 120.9, 119.3, 118.7, 114.3, 109.7, 107.6, 103.2, 102.3, 99.8, 67.6, 60.1, 55.9, 46.3, 27.0 | null | [(169.3, None, None), (154.8, None, None), (152.6, None, None), (152.5, None, None), (149.5, None, None), (148.4, None, None), (144.5, None, None), (139.0, None, None), (137.0, None, None), (134.8, None, None), (132.7, None, None), (131.0, None, None), (130.9, None, None), (130.7, None, None), (130.0, None, None), (129... | 37 | 33 | 33 |
10.1039_d3ob00927k | COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1O | 13 | 13 | [0.43798936 0.24257814 0.55784273 0.33515626] | [0.1474693 0.34921877 0.84836274 0.40351563] | 1H NMR | 600 MHz | DMSO-d6 | 10.36 (s, 1H), 8.47 (s, 1H), 7.60 (s, 1H), 6.90 (s, 1H), 6.48 (s, 2H), 6.16 (s, 2H), 5.34 (s, 2H), 3.71 (s, 6H) | null | [('s', [], '1H', 10.36, 10.36), ('s', [], '1H', 8.47, 8.47), ('s', [], '1H', 7.6, 7.6), ('s', [], '1H', 6.9, 6.9), ('s', [], '2H', 6.48, 6.48), ('s', [], '2H', 6.16, 6.16), ('s', [], '2H', 5.34, 5.34), ('s', [], '6H', 3.71, 3.71)] | 16 | 8 | 16 |
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