Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d1ob00470k | C=CCc1cccc2c(=O)c3c(oc12)C=C(OC)CC3 | 12 | 12 | [0.15105939 0.59453128 0.35044673 0.67578132] | [0.1495405 0.70156251 0.41921052 0.71406254] | 13C NMR | 101 MHz | CDCl3 | 175.7, 170.4, 162.3, 153.4, 135.6, 132.5, 128.7, 124.1, 124.0, 123.8, 116.6, 108.6, 91.1, 56.0, 33.6, 27.3, 18.5 | null | [(175.7, None, None), (170.4, None, None), (162.3, None, None), (153.4, None, None), (135.6, None, None), (132.5, None, None), (128.7, None, None), (124.1, None, None), (124.0, None, None), (123.8, None, None), (116.6, None, None), (108.6, None, None), (91.1, None, None), (56.0, None, None), (33.6, None, None), (27.3, ... | 17 | 17 | 17 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc2ccccc2cc1O | 13 | 13 | [0.15133554 0.09770508 0.3451997 0.16015625] | [0.14857395 0.20058595 0.41147804 0.21347657] | 1H NMR | 400 MHz | CDCl3 | 9.90 (s, 1H), 8.56 (s, 1H), 7.86 (dd, J = 8.3, 1.1 Hz, 1H), 7.72 (dd, J = 8.4, 1.0 Hz, 1H), 7.56 (ddd, J = 8.2, 6.8, 1.3 Hz, 1H), 7.41-7.35 (m, 2H), 4.82 (q, J = 8.3 Hz, 2H) | null | [('s', [], '1H', 9.9, 9.9), ('s', [], '1H', 8.56, 8.56), ('dd', ['8.3Hz', '1.1Hz'], '1H', 7.86, 7.86), ('dd', ['8.4Hz', '1.0Hz'], '1H', 7.72, 7.72), ('ddd', ['8.2Hz', '6.8Hz', '1.3Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.41, 7.35), ('q', ['8.3Hz'], '2H', 4.82, 4.82)] | 9 | 8 | 9 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc2ccccc2cc1O | 13 | 13 | [0.15133554 0.09770508 0.3451997 0.16015625] | [0.14857395 0.20058595 0.41147804 0.21347657] | 13C NMR | 101 MHz | CDCl3 | 168.1, 156.1, 138.4, 133.0, 129.8, 129.4, 127.1, 126.4, 124.3, 122.9 (d, J = 277.3 Hz), 112.7, 112.1, 61.0 (q, J = 37.3 Hz) | null | [(168.1, None, None), (156.1, None, None), (138.4, None, None), (133.0, None, None), (129.8, None, None), (129.4, None, None), (127.1, None, None), (126.4, None, None), (124.3, None, None), (122.9, 'd', 277.3), (112.7, None, None), (112.1, None, None), (61.0, 'q', 37.3)] | 13 | 13 | 13 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc2ccccc2cc1O | 13 | 13 | [0.15133554 0.09770508 0.3451997 0.16015625] | [0.14857395 0.20058595 0.41147804 0.21347657] | 19F NMR | 376 MHz | CDCl3 | -73.4 | null | [(-73.4, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3cc4ccccc4cc3c(=O)c2CC1 | 13 | 13 | [0.15133554 0.33828126 0.37115871 0.40000002] | [0.14912627 0.44140629 0.41921052 0.45468752] | 1H NMR | 600 MHz | CDCl3 | 8.79 (s, 1H), 8.05 (d, J = 8.3 Hz, 1H), 7.88 (d, J = 8.3 Hz, 1H), 7.81 (s, 1H), 7.60-7.54 (m, 1H), 7.52-7.46 (m, 1H), 5.42 (s, 1H), 3.84 (s, 3H), 2.97 (t, J = 8.9 Hz, 2H), 2.56 (t, J = 8.9 Hz, 2H) | null | [('s', [], '1H', 8.79, 8.79), ('d', ['8.3Hz'], '1H', 8.05, 8.05), ('d', ['8.3Hz'], '1H', 7.88, 7.88), ('s', [], '1H', 7.81, 7.81), ('m', [], '1H', 7.6, 7.54), ('m', [], '1H', 7.52, 7.46), ('s', [], '1H', 5.42, 5.42), ('s', [], '3H', 3.84, 3.84), ('t', ['8.9Hz'], '2H', 2.97, 2.97), ('t', ['8.9Hz'], '2H', 2.56, 2.56)] | 14 | 10 | 14 |
10.1039_d1ob00470k | COC1=Cc2oc3cc4ccccc4cc3c(=O)c2CC1 | 13 | 13 | [0.15133554 0.33828126 0.37115871 0.40000002] | [0.14912627 0.44140629 0.41921052 0.45468752] | 13C NMR | 151 MHz | CDCl3 | 176.0, 171.2, 163.6, 152.2, 135.2, 130.2, 129.5, 128.1, 127.1, 126.4, 125.5, 123.2, 113.5, 107.3, 91.6, 56.0, 27.4, 18.6 | null | [(176.0, None, None), (171.2, None, None), (163.6, None, None), (152.2, None, None), (135.2, None, None), (130.2, None, None), (129.5, None, None), (128.1, None, None), (127.1, None, None), (126.4, None, None), (125.5, None, None), (123.2, None, None), (113.5, None, None), (107.3, None, None), (91.6, None, None), (56.0... | 18 | 18 | 18 |
10.1039_d1ob00470k | O(CC(F)(F)F)C1=Cc2oc3cc4ccccc4cc3c(=O)c2CC1 | 13 | 13 | [0.15078323 0.57109378 0.41037338 0.63515626] | [0.14912627 0.6640625 0.41921052 0.67656253] | 1H NMR | 600 MHz | CDCl3 | 8.80 (s, 1H), 8.06 (d, J = 8.2 Hz, 1H), 7.91 (d, J = 8.3 Hz, 1H), 7.83 (s, 1H), 7.60 (ddd, J = 8.2, 6.7, 1.2 Hz, 1H), 7.52 (ddd, J = 8.1, 6.8, 1.3 Hz, 1H), 5.45 (s, 1H), 4.35 (q, J = 7.8 Hz, 2H), 3.01 (t, J = 9.1 Hz, 2H), 2.66 (t, J = 9.1 Hz, 2H) | null | [('s', [], '1H', 8.8, 8.8), ('d', ['8.2Hz'], '1H', 8.06, 8.06), ('d', ['8.3Hz'], '1H', 7.91, 7.91), ('s', [], '1H', 7.83, 7.83), ('ddd', ['8.2Hz', '6.7Hz', '1.2Hz'], '1H', 7.6, 7.6), ('ddd', ['8.1Hz', '6.8Hz', '1.3Hz'], '1H', 7.52, 7.52), ('s', [], '1H', 5.45, 5.45), ('q', ['7.8Hz'], '2H', 4.35, 4.35), ('t', ['9.1Hz'],... | 13 | 10 | 13 |
10.1039_d1ob00470k | O(CC(F)(F)F)C1=Cc2oc3cc4ccccc4cc3c(=O)c2CC1 | 13 | 13 | [0.15078323 0.57109378 0.41037338 0.63515626] | [0.14912627 0.6640625 0.41921052 0.67656253] | 13C NMR | 151 MHz | CDCl3 | 176.3, 167.7, 161.8, 152.2, 135.3, 130.3, 129.6, 128.3, 127.1, 126.6, 125.7, 123.0, 122.6 (q, J = 277.3 Hz), 113.7, 108.2, 93.5, 65.4 (q, J = 36.7 Hz), 26.8, 18.5 | null | [(176.3, None, None), (167.7, None, None), (161.8, None, None), (152.2, None, None), (135.3, None, None), (130.3, None, None), (129.6, None, None), (128.3, None, None), (127.1, None, None), (126.6, None, None), (125.7, None, None), (123.0, None, None), (122.6, 'q', 277.3), (113.7, None, None), (108.2, None, None), (93.... | 19 | 19 | 19 |
10.1039_d1ob00470k | O(CC(F)(F)F)C1=Cc2oc3cc4ccccc4cc3c(=O)c2CC1 | 13 | 13 | [0.15078323 0.57109378 0.41037338 0.63515626] | [0.14912627 0.6640625 0.41921052 0.67656253] | 19F NMR | 565 MHz | CDCl3 | -73.4 | null | [(-73.4, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(OC)cc3c(=O)c2CC1C | 13 | 14 | [0.15188787 0.81328128 0.38110047 0.87421879] | [0.14802163 0.08964844 0.41921052 0.10214844] | 1H NMR | 400 MHz | CDCl3 | 7.62 (d, J = 3.1 Hz, 1H), 7.32 (d, J = 9.1 Hz, 1H), 7.18 (dd, J = 9.1, 3.1 Hz, 1H), 5.33 (s, 1H), 3.91 (s, 3H), 3.80 (s, 3H), 2.94 (dd, J = 16.3, 7.8 Hz, 1H), 2.79 (dd, J = 16.3, 6.2 Hz, 1H), 2.64 (dt, J = 13.9, 7.0 Hz, 1H), 1.15 (d, J = 7.0 Hz, 3H) | null | [('d', ['3.1Hz'], '1H', 7.62, 7.62), ('d', ['9.1Hz'], '1H', 7.32, 7.32), ('dd', ['9.1Hz', '3.1Hz'], '1H', 7.18, 7.18), ('s', [], '1H', 5.33, 5.33), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.8, 3.8), ('dd', ['16.3Hz', '7.8Hz'], '1H', 2.94, 2.94), ('dd', ['16.3Hz', '6.2Hz'], '1H', 2.79, 2.79), ('dt', ['13.9Hz', '7.0... | 16 | 9 | 16 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(OC)cc3c(=O)c2CC1C | 13 | 14 | [0.15188787 0.81328128 0.38110047 0.87421879] | [0.14802163 0.08964844 0.41921052 0.10214844] | 13C NMR | 151 MHz | CDCl3 | 175.8, 174.5, 161.9, 156.5, 150.3, 124.5, 122.1, 118.8, 107.1, 105.2, 90.2, 56.1, 55.9, 32.6, 26.6, 17.3 | null | [(175.8, None, None), (174.5, None, None), (161.9, None, None), (156.5, None, None), (150.3, None, None), (124.5, None, None), (122.1, None, None), (118.8, None, None), (107.1, None, None), (105.2, None, None), (90.2, None, None), (56.1, None, None), (55.9, None, None), (32.6, None, None), (26.6, None, None), (17.3, No... | 16 | 16 | 16 |
10.1039_d1ob00470k | O(CC(F)(F)F)C1=Cc2oc3ccc(Br)cc3c(=O)c2CC1 | 14 | 14 | [0.15147363 0.2203125 0.40098396 0.28359376] | [0.14802163 0.31171876 0.41313498 0.32421875] | 1H NMR | 600 MHz | CDCl3 | 8.31 (d, J = 2.5 Hz, 1H), 7.66 (dd, J = 8.8, 2.5 Hz, 1H), 7.25 (d, J = 8.8 Hz, 1H), 5.36 (s, 1H), 4.32 (q, J = 7.8 Hz, 2H), 2.92 (t, J = 9.1 Hz, 2H), 2.60 (t, J = 9.1 Hz, 2H) | null | [('d', ['2.5Hz'], '1H', 8.31, 8.31), ('dd', ['8.8Hz', '2.5Hz'], '1H', 7.66, 7.66), ('d', ['8.8Hz'], '1H', 7.25, 7.25), ('s', [], '1H', 5.36, 5.36), ('q', ['7.8Hz'], '2H', 4.32, 4.32), ('t', ['9.1Hz'], '2H', 2.92, 2.92), ('t', ['9.1Hz'], '2H', 2.6, 2.6)] | 10 | 7 | 10 |
10.1039_d1ob00470k | O(CC(F)(F)F)C1=Cc2oc3ccc(Br)cc3c(=O)c2CC1 | 14 | 14 | [0.15147363 0.2203125 0.40098396 0.28359376] | [0.14802163 0.31171876 0.41313498 0.32421875] | 13C NMR | 151 MHz | CDCl3 | 174.2, 167.5, 161.2, 154.3, 135.5, 128.3, 125.3, 122.6 (q, J = 277.6 Hz), 119.5, 118.1, 109.8, 93.0, 65.4 (q, J = 36.4 Hz), 26.6, 18.4 | null | [(174.2, None, None), (167.5, None, None), (161.2, None, None), (154.3, None, None), (135.5, None, None), (128.3, None, None), (125.3, None, None), (122.6, 'q', 277.6), (119.5, None, None), (118.1, None, None), (109.8, None, None), (93.0, None, None), (65.4, 'q', 36.4), (26.6, None, None), (18.4, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | O(CC(F)(F)F)C1=Cc2oc3ccc(Br)cc3c(=O)c2CC1 | 14 | 14 | [0.15147363 0.2203125 0.40098396 0.28359376] | [0.14802163 0.31171876 0.41313498 0.32421875] | 19F NMR | 565 MHz | CDCl3 | -73.5 | null | [(-73.5, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3cc4ccccc4cc3c(=O)c2CC1C | 14 | 14 | [0.1509213 0.44296877 0.37060639 0.50390629] | [0.14940243 0.53437504 0.42003897 0.54687504] | 1H NMR | 600 MHz | CDCl3 | 8.80 (d, J = 2.6 Hz, 1H), 8.06 (dd, J = 8.4, 2.5 Hz, 1H), 7.90 (dd, J = 8.5, 2.5 Hz, 1H), 7.83 (d, J = 2.5 Hz, 1H), 7.61-7.57 (m, 1H), 7.52-7.48 (m, 1H), 5.41 (d, J = 2.6 Hz, 1H), 3.85 (d, J = 2.6 Hz, 3H), 3.00 (ddd, J = 16.2, 7.8, 2.7 Hz, 1H), 2.84 (ddd, J = 16.2, 6.3, 2.7 Hz, 1H), 2.69 (tt, J = 7.1, 3.6 Hz, 1H), 1.20... | null | [('d', ['2.6Hz'], '1H', 8.8, 8.8), ('dd', ['8.4Hz', '2.5Hz'], '1H', 8.06, 8.06), ('dd', ['8.5Hz', '2.5Hz'], '1H', 7.9, 7.9), ('d', ['2.5Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.61, 7.57), ('m', [], '1H', 7.52, 7.48), ('d', ['2.6Hz'], '1H', 5.41, 5.41), ('d', ['2.6Hz'], '3H', 3.85, 3.85), ('ddd', ['16.2Hz', '7.8Hz', '... | 16 | 11 | 16 |
10.1039_d1ob00470k | COC1=Cc2oc3cc4ccccc4cc3c(=O)c2CC1C | 14 | 14 | [0.1509213 0.44296877 0.37060639 0.50390629] | [0.14940243 0.53437504 0.42003897 0.54687504] | 13C NMR | 151 MHz | CDCl3 | 176.5, 175.4, 163.0, 152.3, 135.2, 130.2, 129.5, 128.1, 127.1, 126.4, 125.5, 123.2, 113.5, 106.2, 90.5, 56.2, 32.8, 26.6, 17.3 | null | [(176.5, None, None), (175.4, None, None), (163.0, None, None), (152.3, None, None), (135.2, None, None), (130.2, None, None), (129.5, None, None), (128.1, None, None), (127.1, None, None), (126.4, None, None), (125.5, None, None), (123.2, None, None), (113.5, None, None), (106.2, None, None), (90.5, None, None), (56.2... | 19 | 19 | 19 |
10.1039_d1ob00470k | O(CC(F)(F)F)C1=Cc2oc3c(C)cccc3c(=O)c2CC1 | 14 | 14 | [0.15105939 0.6824219 0.36701631 0.76289067] | [0.14843587 0.77500006 0.41258267 0.78750001] | 1H NMR | 600 MHz | CDCl3 | 8.07 (dd, J = 7.9, 1.8 Hz, 1H), 7.44 (ddd, J = 7.2, 1.8, 0.9 Hz, 1H), 7.26 (t, J = 7.6 Hz, 1H), 5.43 (s, 1H), 4.34 (q, J = 7.8 Hz, 2H), 2.95 (t, J = 9.1 Hz, 2H), 2.66-2.56 (m, 2H), 2.47 (s, 3H) | null | [('dd', ['7.9Hz', '1.8Hz'], '1H', 8.07, 8.07), ('ddd', ['7.2Hz', '1.8Hz', '0.9Hz'], '1H', 7.44, 7.44), ('t', ['7.6Hz'], '1H', 7.26, 7.26), ('s', [], '1H', 5.43, 5.43), ('q', ['7.8Hz'], '2H', 4.34, 4.34), ('t', ['9.1Hz'], '2H', 2.95, 2.95), ('m', [], '2H', 2.66, 2.56), ('s', [], '3H', 2.47, 2.47)] | 13 | 8 | 13 |
10.1039_d1ob00470k | O(CC(F)(F)F)C1=Cc2oc3c(C)cccc3c(=O)c2CC1 | 14 | 14 | [0.15105939 0.6824219 0.36701631 0.76289067] | [0.14843587 0.77500006 0.41258267 0.78750001] | 13C NMR | 151 MHz | CDCl3 | 176.0, 166.9, 160.6, 154.1, 133.6, 126.8, 124.3, 123.8, 123.4, 122.7 (q, J = 277.5 Hz), 109.5, 93.2, 65.4 (q, J = 36.4 Hz), 26.7, 18.4, 15.5 | null | [(176.0, None, None), (166.9, None, None), (160.6, None, None), (154.1, None, None), (133.6, None, None), (126.8, None, None), (124.3, None, None), (123.8, None, None), (123.4, None, None), (122.7, 'q', 277.5), (109.5, None, None), (93.2, None, None), (65.4, 'q', 36.4), (26.7, None, None), (18.4, None, None), (15.5, No... | 16 | 16 | 16 |
10.1039_d1ob00470k | O(CC(F)(F)F)C1=Cc2oc3c(C)cccc3c(=O)c2CC1 | 14 | 14 | [0.15105939 0.6824219 0.36701631 0.76289067] | [0.14843587 0.77500006 0.41258267 0.78750001] | 19F NMR | 565 MHz | CDCl3 | -73.5 | null | [(-73.5, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(Br)cc3c(=O)c2CC1C | 15 | 15 | [0.15147363 0.11035157 0.36453088 0.18925782] | [0.14733123 0.20058595 0.42141977 0.21347657] | 1H NMR | 600 MHz | CDCl3 | 8.29 (d, J = 2.5 Hz, 1H), 7.61 (dd, J = 8.8, 2.5 Hz, 1H), 7.23 (d, J = 8.8 Hz, 1H), 5.28 (s, 1H), 3.77 (s, 3H), 2.88 (dd, J = 16.4, 7.8 Hz, 1H), 2.71 (dd, J = 16.4, 6.2 Hz, 1H), 2.61-2.58 (m, 1H), 1.12 (d, J = 7.0 Hz, 3H) | null | [('d', ['2.5Hz'], '1H', 8.29, 8.29), ('dd', ['8.8Hz', '2.5Hz'], '1H', 7.61, 7.61), ('d', ['8.8Hz'], '1H', 7.23, 7.23), ('s', [], '1H', 5.28, 5.28), ('s', [], '3H', 3.77, 3.77), ('dd', ['16.4Hz', '7.8Hz'], '1H', 2.88, 2.88), ('dd', ['16.4Hz', '6.2Hz'], '1H', 2.71, 2.71), ('m', [], '1H', 2.61, 2.58), ('d', ['7.0Hz'], '3H... | 13 | 8 | 13 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(Br)cc3c(=O)c2CC1C | 15 | 15 | [0.15147363 0.11035157 0.36453088 0.18925782] | [0.14733123 0.20058595 0.42141977 0.21347657] | 13C NMR | 150 MHz | CDCl3 | 175.1, 174.4, 162.3, 154.2, 135.1, 128.2, 125.4, 119.5, 117.7, 107.8, 90.0, 56.2, 32.6, 26.5, 17.3 | null | [(175.1, None, None), (174.4, None, None), (162.3, None, None), (154.2, None, None), (135.1, None, None), (128.2, None, None), (125.4, None, None), (119.5, None, None), (117.7, None, None), (107.8, None, None), (90.0, None, None), (56.2, None, None), (32.6, None, None), (26.5, None, None), (17.3, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | C=CCCOC1=Cc2oc3c(C)cccc3c(=O)c2CC1 | 15 | 15 | [0.15078323 0.33750002 0.38386206 0.41562502] | [0.1488501 0.44218753 0.41064955 0.45468752] | 1H NMR | 600 MHz | CDCl3 | 8.05 (dd, J = 8.0, 1.7 Hz, 1H), 7.39 (dt, J = 7.2, 1.3 Hz, 1H), 7.22 (t, J = 7.6 Hz, 1H), 5.87 (ddt, J = 17.0, 10.3, 6.7 Hz, 1H), 5.37 (s, 1H), 5.22-5.12 (m, 2H), 4.00 (t, J = 6.7 Hz, 2H), 2.90 (t, J = 8.9 Hz, 2H), 2.57-2.48 (m, 4H), 2.45 (s, 3H) | null | [('dd', ['8.0Hz', '1.7Hz'], '1H', 8.05, 8.05), ('dt', ['7.2Hz', '1.3Hz'], '1H', 7.39, 7.39), ('t', ['7.6Hz'], '1H', 7.22, 7.22), ('ddt', ['17.0Hz', '10.3Hz', '6.7Hz'], '1H', 5.87, 5.87), ('s', [], '1H', 5.37, 5.37), ('m', [], '2H', 5.22, 5.12), ('t', ['6.7Hz'], '2H', 4.0, 4.0), ('t', ['8.9Hz'], '2H', 2.9, 2.9), ('m', [... | 18 | 11 | 18 |
10.1039_d1ob00470k | C=CCCOC1=Cc2oc3c(C)cccc3c(=O)c2CC1 | 15 | 15 | [0.15078323 0.33750002 0.38386206 0.41562502] | [0.1488501 0.44218753 0.41064955 0.45468752] | 13C NMR | 151 MHz | CDCl3 | 175.8, 169.4, 162.4, 154.0, 133.7, 133.2, 126.7, 123.9, 123.8, 123.2, 117.6, 108.5, 91.6, 67.9, 33.0, 27.4, 18.5, 15.6 | null | [(175.8, None, None), (169.4, None, None), (162.4, None, None), (154.0, None, None), (133.7, None, None), (133.2, None, None), (126.7, None, None), (123.9, None, None), (123.8, None, None), (123.2, None, None), (117.6, None, None), (108.5, None, None), (91.6, None, None), (67.9, None, None), (33.0, None, None), (27.4, ... | 18 | 18 | 18 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(OC)cc3c(=O)c2C(C)C1 | 15 | 15 | [0.15133554 0.57265626 0.37833887 0.63515626] | [0.14912627 0.6640625 0.41921052 0.67656253] | 1H NMR | 400 MHz | CDCl3 | 7.62 (d, J = 3.1 Hz, 1H), 7.32 (d, J = 9.1 Hz, 1H), 7.18 (dd, J = 9.1, 3.1 Hz, 1H), 5.33 (s, 1H), 3.91 (s, 3H), 3.80 (s, 3H), 2.94 (dd, J = 16.3, 7.8 Hz, 1H), 2.79 (dd, J = 16.3, 6.2 Hz, 1H), 2.64 (dt, J = 13.9, 7.0 Hz, 1H), 1.15 (d, J = 7.0 Hz, 3H) | null | [('d', ['3.1Hz'], '1H', 7.62, 7.62), ('d', ['9.1Hz'], '1H', 7.32, 7.32), ('dd', ['9.1Hz', '3.1Hz'], '1H', 7.18, 7.18), ('s', [], '1H', 5.33, 5.33), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.8, 3.8), ('dd', ['16.3Hz', '7.8Hz'], '1H', 2.94, 2.94), ('dd', ['16.3Hz', '6.2Hz'], '1H', 2.79, 2.79), ('dt', ['13.9Hz', '7.0... | 16 | 9 | 16 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(OC)cc3c(=O)c2C(C)C1 | 15 | 15 | [0.15133554 0.57265626 0.37833887 0.63515626] | [0.14912627 0.6640625 0.41921052 0.67656253] | 13C NMR | 151 MHz | CDCl3 | 175.8, 174.5, 161.9, 156.5, 150.3, 124.5, 122.1, 118.8, 107.1, 105.2, 90.2, 56.1, 55.9, 32.6, 26.6, 17.3 | null | [(175.8, None, None), (174.5, None, None), (161.9, None, None), (156.5, None, None), (150.3, None, None), (124.5, None, None), (122.1, None, None), (118.8, None, None), (107.1, None, None), (105.2, None, None), (90.2, None, None), (56.1, None, None), (55.9, None, None), (32.6, None, None), (26.6, None, None), (17.3, No... | 16 | 16 | 16 |
10.1039_d1ob00470k | COC1=Cc2oc3cc(C(F)(F)F)ccc3c(=O)c2CC1C | 15 | 15 | [0.15174978 0.79492195 0.3739203 0.85781251] | [0.14871203 0.88671882 0.41258267 0.89921878] | 1H NMR | 600 MHz | CDCl3 | 8.30 (d, J = 8.2 Hz, 1H), 7.63 (s, 1H), 7.55 (dd, J = 8.2, 1.6 Hz, 1H), 5.32 (s, 1H), 3.80 (s, 3H), 2.91 (dd, J = 16.4, 7.8 Hz, 1H), 2.76 (dd, J = 16.4, 6.3 Hz, 1H), 2.63 (h, J = 7.0 Hz, 1H), 1.14 (d, J = 7.1 Hz, 3H) | null | [('d', ['8.2Hz'], '1H', 8.3, 8.3), ('s', [], '1H', 7.63, 7.63), ('dd', ['8.2Hz', '1.6Hz'], '1H', 7.55, 7.55), ('s', [], '1H', 5.32, 5.32), ('s', [], '3H', 3.8, 3.8), ('dd', ['16.4Hz', '7.8Hz'], '1H', 2.91, 2.91), ('dd', ['16.4Hz', '6.3Hz'], '1H', 2.76, 2.76), ('hept', ['7.0Hz'], '1H', 2.63, 2.63), ('d', ['7.1Hz'], '3H'... | 13 | 8 | 13 |
10.1039_d1ob00470k | COC1=Cc2oc3cc(C(F)(F)F)ccc3c(=O)c2CC1C | 15 | 15 | [0.15174978 0.79492195 0.3739203 0.85781251] | [0.14871203 0.88671882 0.41258267 0.89921878] | 13C NMR | 101 MHz | CDCl3 | 175.5 , 174.7 , 162.8 , 154.9 , 133.8 (q, J = 33.3 Hz), 126.8 , 126.2 , 123.3 (q, J = 272.8 Hz), 120.7 (q, J = 3.6 Hz), 115.3 (q, J = 4.3 Hz), 108.3 , 89.8 , 56.2 , 32.6 , 26.4 , 17.2 | null | [(175.5, None, None), (174.7, None, None), (162.8, None, None), (154.9, None, None), (133.8, 'q', 33.3), (126.8, None, None), (126.2, None, None), (123.3, 'q', 272.8), (120.7, 'q', 3.6), (115.3, 'q', 4.3), (108.3, None, None), (89.8, None, None), (56.2, None, None), (32.6, None, None), (26.4, None, None), (17.2, None, ... | 16 | 16 | 16 |
10.1039_d1ob00470k | COC1=Cc2oc3cc(C(F)(F)F)ccc3c(=O)c2CC1C | 15 | 15 | [0.15174978 0.79492195 0.3739203 0.85781251] | [0.14871203 0.88671882 0.41258267 0.89921878] | 19F NMR | 376 MHz | CDCl3 | -62.9 | null | [(-62.9, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(I)cc3c(=O)c2C(C)C1 | 16 | 16 | [0.15395907 0.23945313 0.3507229 0.30039065] | [0.14857395 0.3308594 0.41313498 0.34296876] | 1H NMR | 600 MHz | CDCl3 | 8.51 (d, J = 2.2 Hz, 1H), 7.81 (dd, J = 8.7, 2.3 Hz, 1H), 7.12 (d, J = 8.7 Hz, 1H), 5.35 (d, J = 2.1 Hz, 1H), 3.81 (s, 3H), 3.48-3.40 (m, 1H), 2.84 (ddd, J = 17.2, 8.4, 2.1 Hz, 1H), 2.18 (dd, J = 17.1, 1.2 Hz, 1H), 1.11 (d, J = 7.1 Hz, 3H) | null | [('d', ['2.2Hz'], '1H', 8.51, 8.51), ('dd', ['8.7Hz', '2.3Hz'], '1H', 7.81, 7.81), ('d', ['8.7Hz'], '1H', 7.12, 7.12), ('d', ['2.1Hz'], '1H', 5.35, 5.35), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 3.48, 3.4), ('ddd', ['17.2Hz', '8.4Hz', '2.1Hz'], '1H', 2.84, 2.84), ('dd', ['17.1Hz', '1.2Hz'], '1H', 2.18, 2.18), ('d'... | 13 | 8 | 13 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(I)cc3c(=O)c2C(C)C1 | 16 | 16 | [0.15395907 0.23945313 0.3507229 0.30039065] | [0.14857395 0.3308594 0.41313498 0.34296876] | 13C NMR | 101 MHz | CDCl3 | 173.5, 169.4, 162.1, 155.0, 140.8, 134.6, 126.0, 119.6, 114.3, 90.2, 88.2, 56.1, 34.7, 24.4, 18.1 | null | [(173.5, None, None), (169.4, None, None), (162.1, None, None), (155.0, None, None), (140.8, None, None), (134.6, None, None), (126.0, None, None), (119.6, None, None), (114.3, None, None), (90.2, None, None), (88.2, None, None), (56.1, None, None), (34.7, None, None), (24.4, None, None), (18.1, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | C(F)(F)(F)c1ccc2c(=O)c3c(oc2c1)C=C(OCCC=C)CC3 | 16 | 16 | [0.15188787 0.46093754 0.42970459 0.54218754] | [0.14898819 0.55312501 0.41865818 0.56562504] | 1H NMR | 600 MHz | CDCl3 | 8.34 (d, J = 8.2 Hz, 1H), 7.67 (s, 1H), 7.59 (d, J = 8.3 Hz, 1H), 5.93-5.84 (m, 1H), 5.38 (s, 1H), 5.24-5.14 (m, 2H), 4.05-4.01 (m, 2H), 2.93 (td, J = 9.0, 1.5 Hz, 2H), 2.56 (q, J = 9.1, 7.6 Hz, 4H) | null | [('d', ['8.2Hz'], '1H', 8.34, 8.34), ('s', [], '1H', 7.67, 7.67), ('d', ['8.3Hz'], '1H', 7.59, 7.59), ('m', [], '1H', 5.93, 5.84), ('s', [], '1H', 5.38, 5.38), ('m', [], '2H', 5.24, 5.14), ('m', [], '2H', 4.05, 4.01), ('td', ['9.0Hz', '1.5Hz'], '2H', 2.93, 2.93), ('q', ['9.1Hz', '7.6Hz'], '4H', 2.56, 2.56)] | 15 | 10 | 15 |
10.1039_d1ob00470k | C(F)(F)(F)c1ccc2c(=O)c3c(oc2c1)C=C(OCCC=C)CC3 | 16 | 16 | [0.15188787 0.46093754 0.42970459 0.54218754] | [0.14898819 0.55312501 0.41865818 0.56562504] | 13C NMR | 151 MHz | CDCl3 | 174.3, 170.6, 163.6, 154.9, 133.9 (q, J = 33.5 Hz), 133.5, 126.9, 126.3, 123.3 (q, J = 273.0 Hz), 120.8 (q, J = 3.4 Hz), 117.7, 115.3 (q, J = 3.9 Hz), 109.4, 91.3, 68.2, 32.9, 27.3, 18.5 | null | [(174.3, None, None), (170.6, None, None), (163.6, None, None), (154.9, None, None), (133.9, 'q', 33.5), (133.5, None, None), (126.9, None, None), (126.3, None, None), (123.3, 'q', 273.0), (120.8, 'q', 3.4), (117.7, None, None), (115.3, 'q', 3.9), (109.4, None, None), (91.3, None, None), (68.2, None, None), (32.9, None... | 18 | 18 | 18 |
10.1039_d1ob00470k | C(F)(F)(F)c1ccc2c(=O)c3c(oc2c1)C=C(OCCC=C)CC3 | 16 | 16 | [0.15188787 0.46093754 0.42970459 0.54218754] | [0.14898819 0.55312501 0.41865818 0.56562504] | 19F NMR | 565 MHz | CDCl3 | -62.9 | null | [(-62.9, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | O(C)c1ccc2oc3c(C)c(OC)ccc3c(=O)c2c1 | 16 | 16 | [0.15133554 0.72578129 0.37833887 0.80390629] | [0.1488501 0.83046876 0.41948666 0.84296879] | 1H NMR | 600 MHz | CDCl3 | 8.25 (d, J = 8.9 Hz, 1H), 7.72 (d, J = 3.2 Hz, 1H), 7.47 (d, J = 9.1 Hz, 1H), 7.32 (dd, J = 9.0, 3.1 Hz, 1H), 6.99 (d, J = 8.9 Hz, 1H), 4.00 (s, 3H), 3.94 (s, 3H), 2.40 (s, 3H) | null | [('d', ['8.9Hz'], '1H', 8.25, 8.25), ('d', ['3.2Hz'], '1H', 7.72, 7.72), ('d', ['9.1Hz'], '1H', 7.47, 7.47), ('dd', ['9.0Hz', '3.1Hz'], '1H', 7.32, 7.32), ('d', ['8.9Hz'], '1H', 6.99, 6.99), ('s', [], '3H', 4.0, 4.0), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 2.4, 2.4)] | 14 | 8 | 14 |
10.1039_d1ob00470k | O(C)c1ccc2oc3c(C)c(OC)ccc3c(=O)c2c1 | 16 | 16 | [0.15133554 0.72578129 0.37833887 0.80390629] | [0.1488501 0.83046876 0.41948666 0.84296879] | 13C NMR | 151 MHz | CDCl3 | 176.9, 162.2, 155.8, 155.3, 151.2, 125.4, 124.2, 121.7, 119.2, 115.4, 113.5, 107.4, 105.9, 56.1, 55.9, 8.2 | null | [(176.9, None, None), (162.2, None, None), (155.8, None, None), (155.3, None, None), (151.2, None, None), (125.4, None, None), (124.2, None, None), (121.7, None, None), (119.2, None, None), (115.4, None, None), (113.5, None, None), (107.4, None, None), (105.9, None, None), (56.1, None, None), (55.9, None, None), (8.2, ... | 16 | 16 | 16 |
10.1039_d1ob00470k | O(C)c1ccc2c(=O)c3ccccc3oc2c1C | 17 | 17 | [0.15133554 0.13242188 0.32918243 0.21152344] | [0.14912627 0.25625001 0.84836274 0.30625002] | 1H NMR | 600 MHz | CDCl3 | 8.35 (dd, J = 7.9, 1.8 Hz, 1H), 8.25 (dd, J = 9.0, 0.7 Hz, 1H), 7.72 (ddd, J = 8.6, 7.1, 1.7 Hz, 1H), 7.54 (dd, J = 8.5, 1.0 Hz, 1H), 7.38 (ddd, J = 8.1, 7.0, 1.1 Hz, 1H), 7.00 (d, J = 8.9 Hz, 1H), 4.01 (s, 3H), 2.42 (s, 3H) | null | [('dd', ['7.9Hz', '1.8Hz'], '1H', 8.35, 8.35), ('dd', ['9.0Hz', '0.7Hz'], '1H', 8.25, 8.25), ('ddd', ['8.6Hz', '7.1Hz', '1.7Hz'], '1H', 7.72, 7.72), ('dd', ['8.5Hz', '1.0Hz'], '1H', 7.54, 7.54), ('ddd', ['8.1Hz', '7.0Hz', '1.1Hz'], '1H', 7.38, 7.38), ('d', ['8.9Hz'], '1H', 7.0, 7.0), ('s', [], '3H', 4.01, 4.01), ('s', ... | 12 | 8 | 12 |
10.1039_d1ob00470k | O(C)c1ccc2c(=O)c3ccccc3oc2c1 | 17 | 17 | [0.15078323 0.35703127 0.32890626 0.43125002] | [0.14802163 0.44453126 0.84946742 0.51250003] | 1H NMR | 600 MHz | CDCl3 | 8.33 (dd, J = 7.9, 1.7 Hz, 1H), 8.25 (d, J = 8.9 Hz, 1H), 7.70 (ddd, J = 8.6, 7.1, 1.7 Hz, 1H), 7.46 (dd, J = 8.4, 1.1 Hz, 1H), 7.38 (ddd, J = 8.0, 7.1, 1.1 Hz, 1H), 6.95 (dd, J = 8.9, 2.4 Hz, 1H), 6.89 (d, J = 2.4 Hz, 1H), 3.94 (s, 3H) | null | [('dd', ['7.9Hz', '1.7Hz'], '1H', 8.33, 8.33), ('d', ['8.9Hz'], '1H', 8.25, 8.25), ('ddd', ['8.6Hz', '7.1Hz', '1.7Hz'], '1H', 7.7, 7.7), ('dd', ['8.4Hz', '1.1Hz'], '1H', 7.46, 7.46), ('ddd', ['8.0Hz', '7.1Hz', '1.1Hz'], '1H', 7.38, 7.38), ('dd', ['8.9Hz', '2.4Hz'], '1H', 6.95, 6.95), ('d', ['2.4Hz'], '1H', 6.89, 6.89),... | 10 | 8 | 10 |
10.1039_d1ob00470k | O=C1CCc2c(oc3ccccc3c2=O)C1 | 17 | 17 | [0.15078323 0.57968752 0.30377574 0.65312503] | [0.14802163 0.66601562 0.84836274 0.77265629] | 1H NMR | 400 MHz | CDCl3 | 8.26 (dd, J = 7.9, 1.7 Hz, 1H), 7.69 (ddd, J = 8.6, 7.0, 1.7 Hz, 1H), 7.47-7.41 (m, 2H), 3.59 (d, J = 1.2 Hz, 2H), 3.01 (tt, J = 6.9, 1.3 Hz, 2H), 2.68 (t, J = 6.9 Hz, 2H) | null | [('dd', ['7.9Hz', '1.7Hz'], '1H', 8.26, 8.26), ('ddd', ['8.6Hz', '7.0Hz', '1.7Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.47, 7.41), ('d', ['1.2Hz'], '2H', 3.59, 3.59), ('tt', ['6.9Hz', '1.3Hz'], '2H', 3.01, 3.01), ('t', ['6.9Hz'], '2H', 2.68, 2.68)] | 10 | 7 | 10 |
10.1039_d1ob00470k | COC1=CC(=O)C(C(=O)c2ccccc2O)CC1 | 18 | 18 | [0.15105939 0.66484378 0.32918243 0.72578129] | [0.14940243 0.75625001 0.42280057 0.76875004] | 1H NMR | 600 MHz | CDCl3 | 12.15 (s, 1H), 7.82 (dd, J = 8.0, 1.5 Hz, 1H), 7.48 (ddd, J = 8.6, 7.2, 1.6 Hz, 1H), 6.99 (dd, J = 8.4, 1.1 Hz, 1H), 6.93 (ddd, J = 8.2, 7.1, 1.2 Hz, 1H), 5.47 (s, 1H), 4.38 (dd, J = 8.6, 5.1 Hz, 1H), 3.75 (s, 3H), 2.74-2.68 (m, 1H), 2.56-2.44 (m, 2H), 2.26-2.19 (m, 1H) | null | [('s', [], '1H', 12.15, 12.15), ('dd', ['8.0Hz', '1.5Hz'], '1H', 7.82, 7.82), ('ddd', ['8.6Hz', '7.2Hz', '1.6Hz'], '1H', 7.48, 7.48), ('dd', ['8.4Hz', '1.1Hz'], '1H', 6.99, 6.99), ('ddd', ['8.2Hz', '7.1Hz', '1.2Hz'], '1H', 6.93, 6.93), ('s', [], '1H', 5.47, 5.47), ('dd', ['8.6Hz', '5.1Hz'], '1H', 4.38, 4.38), ('s', [],... | 14 | 10 | 14 |
10.1039_d1ob00470k | COC1=CC(=O)C(C(=O)c2ccccc2O)CC1 | 18 | 18 | [0.15105939 0.66484378 0.32918243 0.72578129] | [0.14940243 0.75625001 0.42280057 0.76875004] | 13C NMR | 151 MHz | CDCl3 | 204.3, 194.6, 178.8, 162.9, 136.7, 131.5, 119.7, 119.1, 118.5, 102.2, 56.0, 53.0, 27.3, 24.3 | null | [(204.3, None, None), (194.6, None, None), (178.8, None, None), (162.9, None, None), (136.7, None, None), (131.5, None, None), (119.7, None, None), (119.1, None, None), (118.5, None, None), (102.2, None, None), (56.0, None, None), (53.0, None, None), (27.3, None, None), (24.3, None, None)] | 14 | 14 | 14 |
10.1002_anie.201404917 | COC(=O)C[C@H]1C=CC(=O)C1 | 1 | 1 | [0.11614201 0.68828128 0.20890397 0.75859378] | [0.1132353 0.86718758 0.88465084 0.91406258] | 1H NMR | 500 MHz | CDCl3 | 7.60 (dd, J = 5.7, 2.5 Hz, 1H), 6.13 (dd, J = 5.7, 2.1 Hz, 1H), 3.64 (s, 3H), 3.31 (dtq, J = 8.1, 6.8, 2.3 Hz, 1H), 2.58 (dd, J = 18.9, 6.5 Hz, 1H), 2.50 (dd, J = 16.1, 6.9 Hz, 1H), 2.42 (dd, J = 16.1, 8.1 Hz, 1H), 1.99 (dd, J = 18.9, 2.4 Hz, 1H) | null | [('dd', ['5.7Hz', '2.5Hz'], '1H', 7.6, 7.6), ('dd', ['5.7Hz', '2.1Hz'], '1H', 6.13, 6.13), ('s', [], '3H', 3.64, 3.64), ('dtq', ['8.1Hz', '6.8Hz', '2.3Hz'], '1H', 3.31, 3.31), ('dd', ['18.9Hz', '6.5Hz'], '1H', 2.58, 2.58), ('dd', ['16.1Hz', '6.9Hz'], '1H', 2.5, 2.5), ('dd', ['16.1Hz', '8.1Hz'], '1H', 2.42, 2.42), ('dd'... | 10 | 6 | 10 |
10.1002_anie.201404917 | COC(=O)C[C@H]1C=CC(=O)C1 | 1 | 1 | [0.11614201 0.68828128 0.20890397 0.75859378] | [0.1132353 0.86718758 0.88465084 0.91406258] | 13C NMR | 125 MHz | CDCl3 | 208.70, 171.78, 166.37, 134.56, 51.86, 40.67, 38.44, 37.51 | null | [(208.7, None, None), (171.78, None, None), (166.37, None, None), (134.56, None, None), (51.86, None, None), (40.67, None, None), (38.44, None, None), (37.51, None, None)] | 8 | 8 | 8 |
10.1002_anie.201404917 | CC(C)(C)[Si](C)(C)O[C@@H](CC#CCC)CC(OCc1ccccc1)=O | 7 | 7 | [0.1167739 0.33632814 0.29471508 0.36523441] | [0.11272979 0.38574223 0.88717841 0.45468752] | 1H NMR | 500 MHz | C6D6 | 7.23-7.18 (m, 2H), 7.12-7.03 (m, 3H), 5.01 (d, J = 6.7 Hz, 2H), 4.39 (dddt, J = 8.9, 7.9, 3.8, 2.7 Hz, 1H), 2.68 (ddd, J = 15.2, 4.0, 1.5 Hz, 1H), 2.60 (ddd, J = 15.2, 8.1, 1.5 Hz, 1H), 2.36 (ddddd, J = 18.4, 16.4, 14.2, 6.2, 2.1 Hz, 2H), 1.95 (dddd, J = 9.5, 7.5, 5.4, 2.0 Hz, 2H), 0.97-0.92 (m, 12H), 0.09 (s, 3H), 0.0... | null | [('m', [], '2H', 7.23, 7.18), ('m', [], '3H', 7.12, 7.03), ('d', ['6.7Hz'], '2H', 5.01, 5.01), ('dddt', ['8.9Hz', '7.9Hz', '3.8Hz', '2.7Hz'], '1H', 4.39, 4.39), ('ddd', ['15.2Hz', '4.0Hz', '1.5Hz'], '1H', 2.68, 2.68), ('ddd', ['15.2Hz', '8.1Hz', '1.5Hz'], '1H', 2.6, 2.6), ('ddddd', ['18.4Hz', '16.4Hz', '14.2Hz', '6.2Hz... | 32 | 11 | 32 |
10.1002_anie.201404917 | CC(C)(C)[Si](C)(C)O[C@@H](CC#CCC)CC(OCc1ccccc1)=O | 7 | 7 | [0.1167739 0.33632814 0.29471508 0.36523441] | [0.11272979 0.38574223 0.88717841 0.45468752] | 13C NMR | 125 MHz | C6D6 | 171.05, 136.64, 128.69, 128.63, 127.71, 84.27, 76.11, 69.22, 66.27, 42.32, 28.32, 26.02, 18.25, 14.33, 12.76,-4.49,-4.73 | null | [(171.05, None, None), (136.64, None, None), (128.69, None, None), (128.63, None, None), (127.71, None, None), (84.27, None, None), (76.11, None, None), (69.22, None, None), (66.27, None, None), (42.32, None, None), (28.32, None, None), (26.02, None, None), (18.25, None, None), (14.33, None, None), (12.76, None, None),... | 21 | 16 | 17 |
10.1002_anie.201404917 | CC(C)(C)[Si](C)(C)O[C@H](C/C=C\CC)CC(=O)OCc1ccccc1 | 7 | 7 | [0.11626839 0.67070316 0.29926472 0.69960939] | [0.1132353 0.77812503 0.88465084 0.89531253] | 1H NMR | 500 MHz | C6D6 | 7.25-7.20 (m, 2H), 7.14-7.02 (m, 3H), 5.48-5.33 (m, 2H), 5.03 (d, J = 2.5 Hz, 2H), 4.29 (ddt, J = 7.8, 6.6, 4.9 Hz, 1H), 2.49 (dd, J = 15.0, 7.8 Hz, 1H), 2.38 (dd, J = 15.0, 4.6 Hz, 1H), 2.33-2.19 (m, 2H), 1.96-1.87 (m, 2H), 0.97 (s, 9H), 0.86 (t, J = 7.5 Hz, 3H), 0.11 (s, 3H), 0.10 (s, 3H) | null | [('m', [], '2H', 7.25, 7.2), ('m', [], '3H', 7.14, 7.02), ('m', [], '2H', 5.48, 5.33), ('d', ['2.5Hz'], '2H', 5.03, 5.03), ('ddt', ['7.8Hz', '6.6Hz', '4.9Hz'], '1H', 4.29, 4.29), ('dd', ['15.0Hz', '7.8Hz'], '1H', 2.49, 2.49), ('dd', ['15.0Hz', '4.6Hz'], '1H', 2.38, 2.38), ('m', [], '2H', 2.33, 2.19), ('m', [], '2H', 1.... | 34 | 13 | 34 |
10.1002_anie.201404917 | CC(C)(C)[Si](C)(C)O[C@H](C/C=C\CC)CC(=O)OCc1ccccc1 | 7 | 7 | [0.11626839 0.67070316 0.29926472 0.69960939] | [0.1132353 0.77812503 0.88465084 0.89531253] | 13C NMR | 125 MHz | C6D6 | 171.20, 136.68, 134.32, 128.72, 128.70, 128.31, 124.53, 69.87, 66.25, 42.35, 35.69, 26.07, 21.05, 18.27, 14.38,-4.33,-4.64 | null | [(171.2, None, None), (136.68, None, None), (134.32, None, None), (128.72, None, None), (128.7, None, None), (128.31, None, None), (124.53, None, None), (69.87, None, None), (66.25, None, None), (42.35, None, None), (35.69, None, None), (26.07, None, None), (21.05, None, None), (18.27, None, None), (14.38, None, None),... | 21 | 16 | 17 |
10.1002_anie.201404917 | CC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC)CCO | 9 | 9 | [0.11500461 0.12890626 0.28839615 0.16210938] | [0.11424633 0.09042969 0.88465084 0.38437502] | 1H NMR | 600 MHz | CDCl3 | 5.48-5.44 (m, 1H), 5.33-5.28 (m, 1H), 3.94 (tdd, J = 7.1, 5.4, 3.8 Hz, 1H), 3.83 (ddd, J = 10.7, 8.4, 4.2 Hz, 1H), 3.72 (ddd, J = 10.7, 6.3, 4.8 Hz, 1H), 2.32-2.25 (m, 2H), 2.07-2.02 (m, 2H), 1.81 (dddd, J = 14.3, 8.4, 4.8, 3.8 Hz, 1H), 1.65 (dddd, J = 14.3, 6.3, 5.4, 4.2 Hz, 1H), 0.96 (t, J = 7.5 Hz, 3H), 0.90 (s, 9H)... | null | [('m', [], '1H', 5.48, 5.44), ('m', [], '1H', 5.33, 5.28), ('tdd', ['7.1Hz', '5.4Hz', '3.8Hz'], '1H', 3.94, 3.94), ('ddd', ['10.7Hz', '8.4Hz', '4.2Hz'], '1H', 3.83, 3.83), ('ddd', ['10.7Hz', '6.3Hz', '4.8Hz'], '1H', 3.72, 3.72), ('m', [], '2H', 2.32, 2.25), ('m', [], '2H', 2.07, 2.02), ('dddd', ['14.3Hz', '8.4Hz', '4.8... | 30 | 11 | 29 |
10.1002_anie.201404917 | CC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC)CCO | 9 | 9 | [0.11500461 0.12890626 0.28839615 0.16210938] | [0.11424633 0.09042969 0.88465084 0.38437502] | 13C NMR | 151 MHz | CDCl3 | 133.96, 124.47, 72.06, 60.52, 37.71, 35.01, 25.98, 20.92, 18.13, 14.34,-4.20,-4.68 | null | [(133.96, None, None), (124.47, None, None), (72.06, None, None), (60.52, None, None), (37.71, None, None), (35.01, None, None), (25.98, None, None), (20.92, None, None), (18.13, None, None), (14.34, None, None), (-4.2, None, None), (-4.68, None, None)] | 14 | 11 | 12 |
10.1002_anie.201404917 | COc1ccc(COCCCC/C=C\C[C@@H]2/C(=C\C=C\C/C=C\CC)C(=O)C=C2)cc1 | 12 | 13 | [0.11601563 0.86250005 0.32454046 0.91875003] | [0.11424633 0.09267579 0.8826287 0.12001954] | 1H NMR | 600 MHz | CDCl3 | 7.46 (ddd, J = 6.0, 2.6, 1.0 Hz, 1H), 7.24 (d, J = 8.6 Hz, 2H), 6.97-6.93 (m, 1H), 6.87 (d, J = 8.6 Hz, 2H), 6.37-6.31 (m, 2H), 6.20 (dtd, J = 15.0, 6.4, 0.7 Hz, 1H), 5.53 (dtt, J = 10.3, 7.3, 1.5 Hz, 1H), 5.50-5.44 (m, 1H), 5.40-5.29 (m, 2H), 4.41 (s, 2H), 3.79 (s, 3H), 3.55 (ddd, J = 8.8, 4.5, 2.3 Hz, 1H), 3.46-3.39 ... | null | [('ddd', ['6.0Hz', '2.6Hz', '1.0Hz'], '1H', 7.46, 7.46), ('d', ['8.6Hz'], '2H', 7.24, 7.24), ('m', [], '1H', 6.97, 6.93), ('d', ['8.6Hz'], '2H', 6.87, 6.87), ('m', [], '2H', 6.37, 6.31), ('dtd', ['15.0Hz', '6.4Hz', '0.7Hz'], '1H', 6.2, 6.2), ('dtt', ['10.3Hz', '7.3Hz', '1.5Hz'], '1H', 5.53, 5.53), ('m', [], '1H', 5.5, ... | 36 | 22 | 36 |
10.1002_anie.201404917 | COc1ccc(COCCCC/C=C\C[C@@H]2/C(=C\C=C\C/C=C\CC)C(=O)C=C2)cc1 | 12 | 13 | [0.11601563 0.86250005 0.32454046 0.91875003] | [0.11424633 0.09267579 0.8826287 0.12001954] | 13C NMR | 150 MHz | CDCl3 | 197.42, 160.93, 159.23, 144.23, 135.67, 135.33, 134.07, 132.70, 131.38, 130.80, 129.31, 125.81, 125.13, 124.58, 113.87, 72.67, 70.02, 55.38, 43.72, 31.13, 30.94, 29.53, 27.26, 26.32, 20.69, 14.31 | null | [(197.42, None, None), (160.93, None, None), (159.23, None, None), (144.23, None, None), (135.67, None, None), (135.33, None, None), (134.07, None, None), (132.7, None, None), (131.38, None, None), (130.8, None, None), (129.31, None, None), (125.81, None, None), (125.13, None, None), (124.58, None, None), (113.87, None... | 28 | 26 | 26 |
10.1002_anie.201404917 | O(N(C)C(=O)C[C@H]1C=CCC1)C | 13 | 13 | [0.11551012 0.41953127 0.21307445 0.49453127] | [0.11374082 0.62578128 0.88616734 0.74296878] | 1H NMR | 500 MHz | CDCl3 | 5.75 (dq, J = 5.7, 2.2 Hz, 1H), 5.70 (dq, J = 5.7, 2.1 Hz, 1H), 3.66 (s, 3H), 3.17 (s, 3H), 3.16-3.09 (m, 1H), 2.53-2.37 (m, 2H), 2.39-2.25 (m, 2H), 2.14 (dtd, J = 13.0, 8.5, 5.0 Hz, 1H), 1.45 (ddt, J = 12.7, 9.0, 6.2 Hz, 1H) | null | [('dq', ['5.7Hz', '2.2Hz'], '1H', 5.75, 5.75), ('dq', ['5.7Hz', '2.1Hz'], '1H', 5.7, 5.7), ('s', [], '3H', 3.66, 3.66), ('s', [], '3H', 3.17, 3.17), ('m', [], '1H', 3.16, 3.09), ('m', [], '2H', 2.53, 2.37), ('m', [], '2H', 2.39, 2.25), ('dtd', ['13.0Hz', '8.5Hz', '5.0Hz'], '1H', 2.14, 2.14), ('ddt', ['12.7Hz', '9.0Hz',... | 15 | 8 | 15 |
10.1002_anie.201404917 | O(N(C)C(=O)C[C@H]1C=CCC1)C | 13 | 13 | [0.11551012 0.41953127 0.21307445 0.49453127] | [0.11374082 0.62578128 0.88616734 0.74296878] | 13C NMR | 125 MHz | CDCl3 | 174.01, 134.55, 131.19, 61.30, 41.69, 38.04, 32.21, 31.97, 30.02 | null | [(174.01, None, None), (134.55, None, None), (131.19, None, None), (61.3, None, None), (41.69, None, None), (38.04, None, None), (32.21, None, None), (31.97, None, None), (30.02, None, None)] | 9 | 9 | 9 |
10.1002_anie.201404917 | O(CC[C@H]1C=CCC1)[Si](C(C)(C)C)(C)C | 13 | 14 | [0.11576287 0.80781255 0.21383273 0.87031255] | [0.11424633 0.09082032 0.8856618 0.14628907] | 1H NMR | 500 MHz | CDCl3 | 5.71 (dq, J = 5.7, 2.1 Hz, 1H), 5.68 (dq, J = 5.8, 2.0 Hz, 1H), 3.70-3.62 (m, 2H), 2.74 (ddtt, J = 10.7, 8.5, 4.4, 2.2 Hz, 1H), 2.38-2.22 (m, 2H), 2.10-1.99 (m, 1H), 1.65 (ddt, J = 13.2, 7.2, 6.6 Hz, 1H), 1.54-1.45 (m, 1H), 1.45-1.37 (m, 1H), 0.90 (s, 9H), 0.05 (s, 6H) | null | [('dq', ['5.7Hz', '2.1Hz'], '1H', 5.71, 5.71), ('dq', ['5.8Hz', '2.0Hz'], '1H', 5.68, 5.68), ('m', [], '2H', 3.7, 3.62), ('ddtt', ['10.7Hz', '8.5Hz', '4.4Hz', '2.2Hz'], '1H', 2.74, 2.74), ('m', [], '2H', 2.38, 2.22), ('m', [], '1H', 2.1, 1.99), ('ddt', ['13.2Hz', '7.2Hz', '6.6Hz'], '1H', 1.65, 1.65), ('m', [], '1H', 1.... | 26 | 9 | 26 |
10.1002_anie.201404917 | O(CC[C@H]1C=CCC1)[Si](C(C)(C)C)(C)C | 13 | 14 | [0.11576287 0.80781255 0.21383273 0.87031255] | [0.11424633 0.09082032 0.8856618 0.14628907] | 13C NMR | 125 MHz | CDCl3 | 135.23, 130.36, 62.27, 42.32, 39.23, 32.06, 30.04, 26.14, 18.52,-5.12 | null | [(135.23, None, None), (130.36, None, None), (62.27, None, None), (42.32, None, None), (39.23, None, None), (32.06, None, None), (30.04, None, None), (26.14, None, None), (18.52, None, None), (-5.12, None, None)] | 13 | 10 | 10 |
10.1002_anie.201404917 | COC(OC)C[C@H]1C=CCC1 | 14 | 14 | [0.11626839 0.48593752 0.20726104 0.54687504] | [0.11374082 0.63750003 0.8841453 0.76562508] | 1H NMR | 600 MHz | CDCl3 | 5.75-5.72 (m, 1H), 5.69 (dp, J = 6.1, 2.0 Hz, 1H), 4.43 (ddd, J = 6.0, 5.2, 1.6 Hz, 1H), 3.33 (s, 3H), 3.32 (s, 3H), 2.74 (dqq, J = 10.8, 6.6, 2.2 Hz, 1H), 2.35 (dddq, J = 18.2, 9.0, 4.5, 2.3 Hz, 1H), 2.27 (dtq, J = 18.5, 6.8, 2.2 Hz, 1H), 2.12-2.03 (m, 1H), 1.76-1.68 (m, 1H), 1.61-1.55 (m, 1H), 1.44 (dddd, J = 11.2, 9... | null | [('m', [], '1H', 5.75, 5.72), ('dp', ['6.1Hz', '2.0Hz'], '1H', 5.69, 5.69), ('ddd', ['6.0Hz', '5.2Hz', '1.6Hz'], '1H', 4.43, 4.43), ('s', [], '3H', 3.33, 3.33), ('s', [], '3H', 3.32, 3.32), ('dqq', ['10.8Hz', '6.6Hz', '2.2Hz'], '1H', 2.74, 2.74), ('dddq', ['18.2Hz', '9.0Hz', '4.5Hz', '2.3Hz'], '1H', 2.35, 2.35), ('dtq'... | 16 | 8 | 16 |
10.1002_anie.201404917 | COC(OC)C[C@H]1C=CCC1 | 14 | 14 | [0.11626839 0.48593752 0.20726104 0.54687504] | [0.11374082 0.63750003 0.8841453 0.76562508] | 13C NMR | 150 MHz | CDCl3 | 134.81, 130.79, 103.95, 52.80, 52.74, 41.57, 38.78, 31.99, 30.32 | null | [(134.81, None, None), (130.79, None, None), (103.95, None, None), (52.8, None, None), (52.74, None, None), (41.57, None, None), (38.78, None, None), (31.99, None, None), (30.32, None, None)] | 9 | 8 | 9 |
10.1002_anie.201404917 | O=C1C=C(CC(OC)OC)CC1 | 15 | 15 | [0.1167739 0.76562508 0.23152575 0.82812508] | [0.11399358 0.76953133 0.88667287 0.87031255] | 1H NMR | 600 MHz | CDCl3 | 6.04 (s, 1H), 4.63 (t, J = 5.6 Hz, 1H), 3.35 (s, 6H), 2.74 (d, J = 5.6 Hz, 2H), 2.63 (dd, J = 5.0, 2.7 Hz, 2H), 2.43-2.38 (m, 2H) | null | [('s', [], '1H', 6.04, 6.04), ('t', ['5.6Hz'], '1H', 4.63, 4.63), ('s', [], '6H', 3.35, 3.35), ('d', ['5.6Hz'], '2H', 2.74, 2.74), ('dd', ['5.0Hz', '2.7Hz'], '2H', 2.63, 2.63), ('m', [], '2H', 2.43, 2.38)] | 14 | 6 | 14 |
10.1002_anie.201404917 | O=C1C=C(CC(OC)OC)CC1 | 15 | 15 | [0.1167739 0.76562508 0.23152575 0.82812508] | [0.11399358 0.76953133 0.88667287 0.87031255] | 13C NMR | 150 MHz | CDCl3 | 210.03, 177.01, 131.61, 102.31, 53.20, 53.19, 36.96, 35.35, 32.23 | null | [(210.03, None, None), (177.01, None, None), (131.61, None, None), (102.31, None, None), (53.2, None, None), (53.19, None, None), (36.96, None, None), (35.35, None, None), (32.23, None, None)] | 9 | 8 | 9 |
10.1039_c3cc49050e | O=P(c1ccccc1-c1ccccc1-c1ccccc1)(C1CCCCC1)C1CCCCC1 | 1 | 1 | [0.17149521 0.45859377 0.27339817 0.54296879] | [0.14802163 0.55859379 0.84946742 0.68710943] | 1H NMR | 400 MHz | CDCl3 | 0.86-1.24 (m, 11H), 1.40-1.73 (m, 11H), 7.08-7.14 (m, 3H), 7.19-7.23 (m, 3H), 7.26-7.34 (m, 3H), 7.36-7.43 (m, 4H) | null | [('m', [], '11H', 1.24, 0.86), ('m', [], '11H', 1.73, 1.4), ('m', [], '3H', 7.14, 7.08), ('m', [], '3H', 7.23, 7.19), ('m', [], '3H', 7.34, 7.26), ('m', [], '4H', 7.43, 7.36)] | 35 | 15 | 35 |
10.1039_c3cc49050e | O=P(c1ccccc1-c1ccccc1-c1ccccc1)(C1CCCCC1)C1CCCCC1 | 1 | 1 | [0.17149521 0.45859377 0.27339817 0.54296879] | [0.14802163 0.55859379 0.84946742 0.68710943] | 13C NMR | 100 MHz | CDCl3 | 24.81, 24.84, 25.19, 25.73, 25.83, 25.86, 26.39, 26.42, 26.55, 26.61, 36.22 (d, J =66.6 Hz ), 38.32 (d, J =65.1 Hz ), 125.86, 125.92, 126.15 (d, J =10.9 Hz ), 127.36, 127.58, 128.91, 129.66, 129.97, 130.41, 1131.05 (d, J =10.2 Hz ), 133.66 (d, J =9.2 Hz ), 140.03, 140.87, 141.62, 147.03 (d, J =5.1 Hz ) | null | [(24.81, None, None), (24.84, None, None), (25.19, None, None), (25.73, None, None), (25.83, None, None), (25.86, None, None), (26.39, None, None), (26.42, None, None), (26.55, None, None), (26.61, None, None), (36.22, 'd', 66.6), (38.32, 'd', 65.1), (125.86, None, None), (125.92, None, None), (126.15, 'd', 10.9), (127... | 30 | 20 | 27 |
10.1039_c3cc49050e | O=P(c1ccccc1-c1ccccc1-c1ccccc1)(C1CCCCC1)C1CCCCC1 | 1 | 1 | [0.17149521 0.45859377 0.27339817 0.54296879] | [0.14802163 0.55859379 0.84946742 0.68710943] | 31P NMR | 162 MHz | CDCl3 | 45.78 | null | [(45.78, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | c1ccc(P(c2ccccc2)(c2cc(C)ccc2-c2c(-c3ccccc3)cccc2C)=O)cc1 | 2 | 2 | [0.1756376 0.18515625 0.27063657 0.26289063] | [0.14857395 0.27187501 0.84891508 0.41914063] | 1H NMR | 400 MHz | CDCl3 | 1.79 (s, 3H), 2.27 (s, 3H), 6.98-7.03 (m, 3H), 7.06-7.10 (m, 4H), 7.15-7.19 (m, 3H), 7.21-7.26 (m, 5H),7.28-7.31 (m, 3H), 7.34-7.42 (m, 3H) | null | [('s', [], '3H', 1.79, 1.79), ('s', [], '3H', 2.27, 2.27), ('m', [], '3H', 7.03, 6.98), ('m', [], '4H', 7.1, 7.06), ('m', [], '3H', 7.19, 7.15), ('m', [], '5H', 7.26, 7.21), ('m', [], '3H', 7.31, 7.28), ('m', [], '3H', 7.42, 7.34)] | 27 | 14 | 27 |
10.1039_c3cc49050e | c1ccc(P(c2ccccc2)(c2cc(C)ccc2-c2c(-c3ccccc3)cccc2C)=O)cc1 | 2 | 2 | [0.1756376 0.18515625 0.27063657 0.26289063] | [0.14857395 0.27187501 0.84891508 0.41914063] | 13C NMR | 100 MHz | CDCl3 | 21.19, 21.9, 125.68, 127.18, 127.36, 127.41, 127.86, 127.98, 128.01, 128.13, 128.43, 129.20, 130.21, 130.24, 131.05, 131.08, 131.10, 131.67, 131.70, 131.73, 131.77, 131.83, 131.86, 132.74, 133.23, 133.45, 133.56, 133.77, 134.26, 134.29, 134.41, 135.74, 135.86, 136.32, 138.61, 138.64, 141.14, 141.98, 142.29, 142.37 | null | [(21.19, None, None), (21.9, None, None), (125.68, None, None), (127.18, None, None), (127.36, None, None), (127.41, None, None), (127.86, None, None), (127.98, None, None), (128.01, None, None), (128.13, None, None), (128.43, None, None), (129.2, None, None), (130.21, None, None), (130.24, None, None), (131.05, None, ... | 32 | 22 | 40 |
10.1039_c3cc49050e | c1ccc(P(c2ccccc2)(c2cc(C)ccc2-c2c(-c3ccccc3)cccc2C)=O)cc1 | 2 | 2 | [0.1756376 0.18515625 0.27063657 0.26289063] | [0.14857395 0.27187501 0.84891508 0.41914063] | 31P NMR | 162 MHz | CDCl3 | 28.86 | null | [(28.86, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | Cc1cccc(-c2ccccc2)c1-c1ccccc1P(=O)(C(C)C)C(C)C | 2 | 2 | [0.1695621 0.74609382 0.28554919 0.80859382] | [0.14912627 0.82734379 0.84891508 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 0.64 (dd, J1 =7.3 Hz, J2 =14.7 Hz, 3H), 0.81 (dd, J1 =7.6 Hz, J2 =15.4 Hz, 3H), 0.87 (dd, J1 =7.1 Hz, J2 =15.4 Hz, 3H), 1.04 (dd, J1 =7.0 Hz, J2 =14.7 Hz, 3H), 1.30-1.41 (m, 1H), 1.97-2.06 (m, 4H), 7.03-7.12 (m, 3H), 7.19-7.24(m, 4H), 7.30-7.37 (m, 3H), 7.45-7.54 (m, 2H) | null | [('dd', "['7.3Hz', '14.7Hz']", '3H', 0.64, 0.64), ('dd', "['7.6Hz', '15.4Hz']", '3H', 0.81, 0.81), ('dd', "['7.1Hz', '15.4Hz']", '3H', 0.87, 0.87), ('dd', "['7.0Hz', '14.7Hz']", '3H', 1.04, 1.04), ('m', [], '1H', 1.41, 1.3), ('m', [], '4H', 2.06, 1.97), ('m', [], '3H', 7.12, 7.03), ('m', [], '4H', 7.24, 7.19), ('m', []... | 29 | 13 | 29 |
10.1039_c3cc49050e | Cc1ccc(-c2ccccc2)c(-c2ccccc2P(=O)(C(C)C)C(C)C)c1 | 3 | 3 | [0.16900977 0.54375003 0.28831078 0.60312502] | [0.14802163 0.62343751 0.84946742 0.80781254] | 1H NMR | 400 MHz | CDCl3 | 0.66 (dd, J1 =7.1 Hz, J2 =15.3Hz, 3H), 0.72 (dd, J1 =7.2 Hz, J2 =15.4 Hz, 3H), 1.02 (dd, J1 =7.1Hz, J2 =15.0 Hz, 3H), 1.08 (dd, J1 =7.0 Hz, J2 =14.8 Hz, 3H), 1.8-1.89 (m, 2H), 2.38 (s, 3 H), 7.04 (s, 1H), 7.05-7.13 (m, 3H), 7.21-7.25 (m, 3H), 7.30-7.36 (m, 3H), 7.40-7.44(m, 1H), 7.48-7.53 (q, J =8.0 Hz, 1H) | null | [('dd', "['7.1Hz', '15.3Hz']", '3H', 0.66, 0.66), ('dd', "['7.2Hz', '15.4Hz']", '3H', 0.72, 0.72), ('dd', "['7.1Hz', '15.0Hz']", '3H', 1.02, 1.02), ('dd', "['7.0Hz', '14.8Hz']", '3H', 1.08, 1.08), ('m', [], '2H', 1.89, 1.8), ('s', [], '3H', 2.38, 2.38), ('s', [], '1H', 7.04, 7.04), ('m', [], '3H', 7.13, 7.05), ('m', []... | 29 | 13 | 29 |
10.1039_c3cc49050e | Cc1ccc(-c2ccccc2)c(-c2ccccc2P(=O)(C(C)C)C(C)C)c1 | 3 | 3 | [0.16900977 0.54375003 0.28831078 0.60312502] | [0.14802163 0.62343751 0.84946742 0.80781254] | 13C NMR | 100 MHz | CDCl3 | 15.59 (d, J =2.9 Hz ), 16.09 (d, J =3.3 Hz ), 16.17 (d, J =3.5 Hz ), 16.70 (d, J =2.5 Hz ), 20.93, 25.92 (d, J =66.4 Hz ), 28.29 (d, J =65.2 Hz ), 125.92, 126.13 (d, J =10.5 Hz ), 127.44, 128.52, 129.61 (d, J =81.2 Hz ), 129.73, 130.27, 131.06, 131.62, 131.71, 133.55, 133.65, 135.30, 139.75 (d, J =2.4 Hz ), 141.45, 146... | null | [(15.59, 'd', 2.9), (16.09, 'd', 3.3), (16.17, 'd', 3.5), (16.7, 'd', 2.5), (20.93, None, None), (25.92, 'd', 66.4), (28.29, 'd', 65.2), (125.92, None, None), (126.13, 'd', 10.5), (127.44, None, None), (128.52, None, None), (129.61, 'd', 81.2), (129.73, None, None), (130.27, None, None), (131.06, None, None), (131.62, ... | 25 | 19 | 23 |
10.1039_c3cc49050e | Cc1ccc(-c2ccccc2)c(-c2ccccc2P(=O)(C(C)C)C(C)C)c1 | 3 | 3 | [0.16900977 0.54375003 0.28831078 0.60312502] | [0.14802163 0.62343751 0.84946742 0.80781254] | 31P NMR | 162 MHz | CDCl3 | 50.62 | null | [(50.62, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | O(c1ccc(-c2ccccc2)c(-c2ccccc2P(=O)(C(C)C)C(C)C)c1)C | 4 | 4 | [0.15823954 0.09204102 0.27533128 0.16855469] | [0.14802163 0.1794922 0.84836274 0.36308597] | 13C NMR | 100 MHz | CDCl3 | 15.57 (d, J =3.0 Hz ), 16.13 (d, J =3.0 Hz ), 16.72 (d, J =2.0 Hz ), 25.86 (d, J =66.0 Hz ),28.35 (d, J =65.0 Hz ), 55.17, 111.56, 115.01, 126.14, 126.24 ,127.49, 129.73 (d, J =82 Hz ), 129.81 (d, J =2.0 Hz ), 130.25, 131.26, 131.58 (d, J =10.0 Hz ), 132.46 (d, J =2.0 Hz ), 134.23 (d, J =9.0 Hz ), 141.56, 142.17 | null | [(15.57, 'd', 3.0), (16.13, 'd', 3.0), (16.72, 'd', 2.0), (25.86, 'd', 66.0), (28.35, 'd', 65.0), (55.17, None, None), (111.56, None, None), (115.01, None, None), (126.14, None, None), (126.24, None, None), (127.49, None, None), (129.73, 'd', 82.0), (129.81, 'd', 2.0), (130.25, None, None), (131.26, None, None), (131.5... | 25 | 19 | 20 |
10.1039_c3cc49050e | O(c1ccc(-c2ccccc2)c(-c2ccccc2P(=O)(C(C)C)C(C)C)c1)C | 4 | 4 | [0.15823954 0.09204102 0.27533128 0.16855469] | [0.14802163 0.1794922 0.84836274 0.36308597] | 31P NMR | 162 MHz | CDCl3 | 50.98 | null | [(50.98, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | Cc1cc(-c2ccccc2)c(-c2ccccc2P(=O)(C(C)C)C(C)C)cc1C | 4 | 4 | [0.1695621 0.40859376 0.28554919 0.48203127] | [0.14802163 0.49453126 0.85001971 0.66015625] | 1H NMR | 400 MHz | CDCl3 | 0.68 (m, J =7.2 Hz, 6H), 1.02 (dd ,J1 =7.2 Hz, J2 =15.0 Hz, 3H), 1.08 (dd ,J1 =7.2 Hz, J2 =14.8 Hz, 3H), 1.80-1.87 (m, 2H), 2.29 (s, 3H), 2.33 (s, 3H), 7.00 (s, 1H), 7.04-7.13 (m, 3H), 7.17 (s, 1H), 7.21-7.23 (m, 2H), 7.30-7.35 (m, 2H),7.39-7.43(m, 1H),7.49-7.54 (m, 1H) | null | [('m', ['7.2Hz'], '6H', 0.68, 0.68), ('dd', "['7.2Hz', '15.0Hz']", '3H', 1.02, 1.02), ('dd', "['7.2Hz', '14.8Hz']", '3H', 1.08, 1.08), ('m', [], '2H', 1.87, 1.8), ('s', [], '3H', 2.29, 2.29), ('s', [], '3H', 2.33, 2.33), ('s', [], '1H', 7.0, 7.0), ('m', [], '3H', 7.13, 7.04), ('s', [], '1H', 7.17, 7.17), ('m', [], '2H'... | 31 | 13 | 31 |
10.1039_c3cc49050e | Cc1cc(-c2ccccc2)c(-c2ccccc2P(=O)(C(C)C)C(C)C)cc1C | 4 | 4 | [0.1695621 0.40859376 0.28554919 0.48203127] | [0.14802163 0.49453126 0.85001971 0.66015625] | 13C NMR | 100 MHz | CDCl3 | 15.64 (d, J =2.9 Hz ), 16.12 (d, J =3.1 Hz ), 16.18 (d, J =3.2 Hz ), 16.71 (d, J =2.0 Hz ),19.22, 19.52, 25.93 (d, J =66.5 Hz ),28.28 (d, J =65.1 Hz ), 125.86, 126.10, 126.20, 127.43, 129.71 (d, J =81.7 Hz ),129.72(d, J =2.3 Hz ), 130.24, 131.23, 131.66, 131.75, 133.82(d, J =9.4 Hz ), 134.00, 135.85, 138.28, 141.54, 14... | null | [(15.64, 'd', 2.9), (16.12, 'd', 3.1), (16.18, 'd', 3.2), (16.71, 'd', 2.0), (19.22, None, None), (19.52, None, None), (25.93, 'd', 66.5), (28.28, 'd', 65.1), (125.86, None, None), (126.1, None, None), (126.2, None, None), (127.43, None, None), (129.71, 'd', 81.7), (129.72, 'd', 2.3), (130.24, None, None), (131.23, Non... | 26 | 20 | 24 |
10.1039_c3cc49050e | Cc1cc(-c2ccccc2)c(-c2ccccc2P(=O)(C(C)C)C(C)C)cc1C | 4 | 4 | [0.1695621 0.40859376 0.28554919 0.48203127] | [0.14802163 0.49453126 0.85001971 0.66015625] | 31P NMR | 162 MHz | CDCl3 | 50.72 | null | [(50.72, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | CC(C)P(=O)(c1ccccc1-c1c(-c2ccccc2)ccc2ccccc12)C(C)C | 4 | 4 | [0.16873361 0.70898445 0.28527302 0.77695318] | [0.14857395 0.79023442 0.84891508 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 0.49 (dd ,J1 =7.3 Hz, J2 =15.0 Hz, 3H), 0.64 (dd ,J1 =7.2 Hz, J2 =15.2 Hz, 3H), 0.81 (dd ,J1 =7.1Hz, J2 =15.0 Hz, 3H), 0.87 (dd ,J1 =7.1Hz, J2 =15.1 Hz, 3H), 1.53-1.62 (m, 1H), 1.78-1.87 (m, 1H), 7.07-7.11(m, 1H), 7.14-7.17 (m, 2H), 7.22-7.31 (m, 2H), 7.35-7.37 (m, 2H), 7.39-7.51 (m, 3H), 7.54-7.60 (m, 3H), 7.86-7.88 (... | null | [('dd', "['7.3Hz', '15.0Hz']", '3H', 0.49, 0.49), ('dd', "['7.2Hz', '15.2Hz']", '3H', 0.64, 0.64), ('dd', "['7.1Hz', '15.0Hz']", '3H', 0.81, 0.81), ('dd', "['7.1Hz', '15.1Hz']", '3H', 0.87, 0.87), ('m', [], '1H', 1.62, 1.53), ('m', [], '1H', 1.87, 1.78), ('m', [], '1H', 7.11, 7.07), ('m', [], '2H', 7.17, 7.14), ('m', [... | 29 | 15 | 29 |
10.1039_c3cc49050e | CC(C)P(=O)(c1ccccc1-c1c(-c2ccccc2)ccc2ccccc12)C(C)C | 4 | 4 | [0.16873361 0.70898445 0.28527302 0.77695318] | [0.14857395 0.79023442 0.84891508 0.90000006] | 31P NMR | 162 MHz | CDCl3 | 49.59 | null | [(49.59, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | Cc1ccc(-c2ccccc2-c2ccccc2)c(P(=O)(C(C)C)C(C)C)c1 | 5 | 5 | [0.16928593 0.22519532 0.28223527 0.2966797 ] | [0.14802163 0.30937503 0.85057205 0.47421877] | 1H NMR | 400 MHz | CDCl3 | 0.69 (m, 6H), 1.01 (dd, J1 =7.1 Hz, J2 =15.2 Hz, 3H), 1.08 (dd, J1 =7.0 Hz, J2 =14.7 Hz, 3H), 1.77-1.90 (m, 2H), 2.37 (s, 3H), 7.07-7.16 (m, 3H), 7.20-7.26 (m, 5H), 7.29-7.34 (m, 2H), 7.38-7.43 (m, 2H) | null | [('m', [], '6H', 0.69, 0.69), ('dd', "['7.1Hz', '15.2Hz']", '3H', 1.01, 1.01), ('dd', "['7.0Hz', '14.7Hz']", '3H', 1.08, 1.08), ('m', [], '2H', 1.9, 1.77), ('s', [], '3H', 2.37, 2.37), ('m', [], '3H', 7.16, 7.07), ('m', [], '5H', 7.26, 7.2), ('m', [], '2H', 7.34, 7.29), ('m', [], '2H', 7.43, 7.38)] | 29 | 13 | 29 |
10.1039_c3cc49050e | Cc1ccc(-c2ccccc2-c2ccccc2)c(P(=O)(C(C)C)C(C)C)c1 | 5 | 5 | [0.16928593 0.22519532 0.28223527 0.2966797 ] | [0.14802163 0.30937503 0.85057205 0.47421877] | 13C NMR | 100 MHz | CDCl3 | 15.65 (d, J =2.9 Hz ), 16.13 (d, J =2.9 Hz ), 16.32 (d, J =3.3 Hz ), 16.73 (d, J =2.5 Hz ), 21.19, 26.03 (d, J =66.1 Hz ), 28.28 (d, J =65.0 Hz ), 125.90, 126.12, 127.51, 127.71, 129.24 (d, J =81.6 Hz ),129.93, 130.29, 130.50, 130.68 (d, J =2.5 Hz ), 132.10 (d, J =9.2 Hz ), 133.63 (d, J =9.7 Hz ), 135.97 (d, J =10.6 Hz... | null | [(15.65, 'd', 2.9), (16.13, 'd', 2.9), (16.32, 'd', 3.3), (16.73, 'd', 2.5), (21.19, None, None), (26.03, 'd', 66.1), (28.28, 'd', 65.0), (125.9, None, None), (126.12, None, None), (127.51, None, None), (127.71, None, None), (129.24, 'd', 81.6), (129.93, None, None), (130.29, None, None), (130.5, None, None), (130.68, ... | 25 | 19 | 23 |
10.1039_c3cc49050e | Cc1ccc(-c2ccccc2-c2ccccc2)c(P(=O)(C(C)C)C(C)C)c1 | 5 | 5 | [0.16928593 0.22519532 0.28223527 0.2966797 ] | [0.14802163 0.30937503 0.85057205 0.47421877] | 31P NMR | 162 MHz | CDCl3 | 50.04 | null | [(50.04, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | O(c1ccc(-c2ccccc2-c2ccccc2)c(P(=O)(C(C)C)C(C)C)c1)C | 5 | 5 | [0.16707666 0.51640628 0.27919751 0.59140627] | [0.14802163 0.60546879 0.84946742 0.78906257] | 13C NMR | 100 MHz | CDCl3 | 15.69 (d, J =3.0 Hz ), 16.13 (d, J =3.0 Hz ), 16.37 (d, J =3.4 Hz ), 16.7 (d, J =2.5 Hz ), 26.10 (d, J =66.1 Hz ), 28.22 (d, J =65.0 Hz ), 55.33, 115.28 (d, J =2.1 Hz ), 117.09 (d, J =10.1 Hz ), 126.07 (d, J =20.3 Hz ), 127.59, 127.79, 130.01, 130.28, 130.82, 130.85 (d, J =80.5 Hz ), 134.87 (d, J =11.0 Hz ), 137.86 (d,... | null | [(15.69, 'd', 3.0), (16.13, 'd', 3.0), (16.37, 'd', 3.4), (16.7, 'd', 2.5), (26.1, 'd', 66.1), (28.22, 'd', 65.0), (55.33, None, None), (115.28, 'd', 2.1), (117.09, 'd', 10.1), (126.07, 'd', 20.3), (127.59, None, None), (127.79, None, None), (130.01, None, None), (130.28, None, None), (130.82, None, None), (130.85, 'd'... | 25 | 19 | 23 |
10.1039_c3cc49050e | O(c1ccc(-c2ccccc2-c2ccccc2)c(P(=O)(C(C)C)C(C)C)c1)C | 5 | 5 | [0.16707666 0.51640628 0.27919751 0.59140627] | [0.14802163 0.60546879 0.84946742 0.78906257] | 31P NMR | 162 MHz | CDCl3 | 51.33 | null | [(51.33, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | CC(C)P(=O)(c1ccccc1-c1ccc(Cl)cc1-c1ccccc1)C(C)C | 6 | 6 | [0.15796338 0.09208985 0.27533128 0.16826173] | [0.14857395 0.17900392 0.85057205 0.34453128] | 13C NMR | 100 MHz | CDCl3 | 15.21 (d, J =2.6 Hz ), 15.57 (d, J =3.4 Hz ), 15.94 (d, J =2.9 Hz ), 16.71 (d, J =1.8 Hz ), 25.36 (d, J =66.9 Hz ), 28.47 (d, J =65.1 Hz ), 125.71, 126.42, 126.53, 127.45, 128.59, 129.41, 129.96 (d, J =2.5 Hz ), 130.28, 130.83 (d, J =10.5 Hz ), 131.14, 133.16, 133.76 (d, J =9.2 Hz ), 138.59 (d, J =2.7 Hz ), 140.56, 142... | null | [(15.21, 'd', 2.6), (15.57, 'd', 3.4), (15.94, 'd', 2.9), (16.71, 'd', 1.8), (25.36, 'd', 66.9), (28.47, 'd', 65.1), (125.71, None, None), (126.42, None, None), (126.53, None, None), (127.45, None, None), (128.59, None, None), (129.41, None, None), (129.96, 'd', 2.5), (130.28, None, None), (130.83, 'd', 10.5), (131.14,... | 24 | 18 | 22 |
10.1039_c3cc49050e | CC(C)P(=O)(c1ccccc1-c1ccc(Cl)cc1-c1ccccc1)C(C)C | 6 | 6 | [0.15796338 0.09208985 0.27533128 0.16826173] | [0.14857395 0.17900392 0.85057205 0.34453128] | 31P NMR | 162 MHz | CDCl3 | 50.51 | null | [(50.51, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | CC(C)P(=O)(c1ccccc1-c1ccccc1-c1ccc(Br)cc1)C(C)C | 7 | 7 | [0.1557541 0.54062502 0.30764197 0.61171876] | [0.14857395 0.62343751 0.85057205 0.80781254] | 13C NMR | 100 MHz | CDCl3 | 15.24 (d, J =2.5 Hz ), 15.57 (d, J =3.2 Hz ), 15.98 (d, J =2.9 Hz ), 16.75 (d, J =1.6 Hz ), 25.29 (d, J =66.8 Hz ), 28.58 (d, J =65.1 Hz ), 120.29, 126.17, 126.39 (d, J =10.7 Hz ), 127.76, 128.49, 129.29, 130.03 (d, J =2.5 Hz ), 130.08, 131.05 (d, J =10.3 Hz ), 132.17, 132.07, 133.69 (d, J =9.1 Hz ), 139.97 (d, J =2.8 ... | null | [(15.24, 'd', 2.5), (15.57, 'd', 3.2), (15.98, 'd', 2.9), (16.75, 'd', 1.6), (25.29, 'd', 66.8), (28.58, 'd', 65.1), (120.29, None, None), (126.17, None, None), (126.39, 'd', 10.7), (127.76, None, None), (128.49, None, None), (129.29, None, None), (130.03, 'd', 2.5), (130.08, None, None), (131.05, 'd', 10.3), (132.17, ... | 24 | 18 | 22 |
10.1039_c3cc49050e | CC(C)P(=O)(c1ccccc1-c1ccccc1-c1ccc(Br)cc1)C(C)C | 7 | 7 | [0.1557541 0.54062502 0.30764197 0.61171876] | [0.14857395 0.62343751 0.85057205 0.80781254] | 31P NMR | 162 MHz | CDCl3 | 50.69 | null | [(50.69, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | C(c1ccc(-c2ccccc2-c2ccccc2P(=O)(C(C)C)C(C)C)cc1)(OCC)=O | 8 | 8 | [0.16017266 0.09887696 0.31620293 0.1640625 ] | [0.14802163 0.17900392 0.85167668 0.36328129] | 1H NMR | 400 MHz | CDCl3 | 0.57 (dd, J1 =7.2 Hz, J2 =15.2 Hz, 3H), 0.87 (dd, J1 =7.2 Hz, J2 =15.7 Hz, 3H), 1.01 (dd, J1 =7.1 Hz, J2 =15.1 Hz, 3H), 1.08 (dd, J1 =7.0 Hz, J2 =14.8 Hz, 3H), 1.35 (t, J =7.1 Hz, 3H),1.91-2.07 (m, 2H), 4.31 (q, J =7.1 Hz, 2H), 7.23 (d, J =7.5 Hz, 1H), 7.31-7.38(m, 7H), 7.40-7.44 (m, 2H), 7.80 (d, J =8.3 Hz, 2H) | null | [('dd', "['7.2Hz', '15.2Hz']", '3H', 0.57, 0.57), ('dd', "['7.2Hz', '15.7Hz']", '3H', 0.87, 0.87), ('dd', "['7.1Hz', '15.1Hz']", '3H', 1.01, 1.01), ('dd', "['7.0Hz', '14.8Hz']", '3H', 1.08, 1.08), ('t', ['7.1Hz'], '3H', 1.35, 1.35), ('m', [], '2H', 2.07, 1.91), ('q', ['7.1Hz'], '2H', 4.31, 4.31), ('d', ['7.5Hz'], '1H',... | 31 | 14 | 31 |
10.1039_c3cc49050e | C(c1ccc(-c2ccccc2-c2ccccc2P(=O)(C(C)C)C(C)C)cc1)(OCC)=O | 8 | 8 | [0.16017266 0.09887696 0.31620293 0.1640625 ] | [0.14802163 0.17900392 0.85167668 0.36328129] | 13C NMR | 100 MHz | CDCl3 | 14.25, 15.24 (d, J =2.5 Hz ), 15.63 (d, J =3.3 Hz ), 15.97 (d, J =2.9 Hz ), 16.74 (d, J =1.7 Hz ), 25.33 (d, J =66.9 Hz ), 28.58 (d, J =65.2 Hz ), 60.73, 126.40 (d, J =10.8 Hz ), 126.41, 127.73, 127.92, 128.61, 129.37, 129.99 (d, J =2.2 Hz ), 130.15, 130.43, 131.13 (d, J =10.1 Hz ), 133.68 (d, J =9.2 Hz ), 140.02 (d,J ... | null | [(14.25, None, None), (15.24, 'd', 2.5), (15.63, 'd', 3.3), (15.97, 'd', 2.9), (16.74, 'd', 1.7), (25.33, 'd', 66.9), (28.58, 'd', 65.2), (60.73, None, None), (126.4, 'd', 10.8), (126.41, None, None), (127.73, None, None), (127.92, None, None), (128.61, None, None), (129.37, None, None), (129.99, 'd', 2.2), (130.15, No... | 27 | 21 | 24 |
10.1039_c3cc49050e | C(c1ccc(-c2ccccc2-c2ccccc2P(=O)(C(C)C)C(C)C)cc1)(OCC)=O | 8 | 8 | [0.16017266 0.09887696 0.31620293 0.1640625 ] | [0.14802163 0.17900392 0.85167668 0.36328129] | 31P NMR | 162 MHz | CDCl3 | 50.67 | null | [(50.67, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | CC(C)P(c1ccccc1-c1ccccc1-c1ccccc1)C(C)C | 9 | 9 | [0.15823954 0.26679688 0.28831078 0.32851564] | [0.14967859 0.3464844 0.85333365 0.49257814] | 1H NMR | 400 MHz | CDCl3 | 0.18 (dd, J1 =7.0 Hz, J2 =13.7 Hz, 3H), 0.82 (m, 6H), 0.95 (dd, J1 =6.8 Hz, J2 =14.9 Hz, 3H),1.71-1.73 (m, 1H), 1.88-1.96 (m, 1H), 7.04-7.16 (m, 5H), 7.22-7.28 (m, 2H), 7.32-7.44 (m, 6H) | null | [('dd', "['7.0Hz', '13.7Hz']", '3H', 0.18, 0.18), ('m', [], '6H', 0.82, 0.82), ('dd', "['6.8Hz', '14.9Hz']", '3H', 0.95, 0.95), ('m', [], '1H', 1.73, 1.71), ('m', [], '1H', 1.96, 1.88), ('m', [], '5H', 7.16, 7.04), ('m', [], '2H', 7.28, 7.22), ('m', [], '6H', 7.44, 7.32)] | 27 | 13 | 27 |
10.1039_c3cc49050e | CC(C)P(c1ccccc1-c1ccccc1-c1ccccc1)C(C)C | 9 | 9 | [0.15823954 0.26679688 0.28831078 0.32851564] | [0.14967859 0.3464844 0.85333365 0.49257814] | 13C NMR | 100 MHz | CDCl3 | 18.49 (d, J =5.1 Hz ), 18.90 (d, J =15.1 Hz ), 19.80 (d, J =22.2Hz ), 20.48 (d, J =14.9 Hz ), 22.37 (d, J =12.3 Hz ),26.22 (d, J =15.4 Hz ), 126.10, 126.17, 126.38, 127.58, 127.63, 127.98, 129.86, 130.30, 131.48 (d, J =5.8 Hz ), 132.07 (d, J =1.3 Hz ), 132.46 (d, J =3.2 Hz ), 134.58 (d, J =21.8 Hz ), 140.94 (d, J =2.7 ... | null | [(18.49, 'd', 5.1), (18.9, 'd', 15.1), (19.8, 'd', 22.2), (20.48, 'd', 14.9), (22.37, 'd', 12.3), (26.22, 'd', 15.4), (126.1, None, None), (126.17, None, None), (126.38, None, None), (127.58, None, None), (127.63, None, None), (127.98, None, None), (129.86, None, None), (130.3, None, None), (131.48, 'd', 5.8), (132.07,... | 24 | 18 | 22 |
10.1039_c3cc49050e | CC(C)P(c1ccccc1-c1ccccc1-c1ccccc1)C(C)C | 9 | 9 | [0.15823954 0.26679688 0.28831078 0.32851564] | [0.14967859 0.3464844 0.85333365 0.49257814] | 31P NMR | 162 MHz | CDCl3 | -4.36 | null | [(-4.36, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | P(c1ccccc1-c1c(-c2ccccc2)ccc(C)c1C)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.16652433 0.54140626 0.28996775 0.609375 ] | [0.14912627 0.62382815 0.84946742 0.7519532 ] | 1H NMR | 400 MHz | CDCl3 | 1.46 (s, 3H), 2.22 (s, 3H), 6.60-6.64 (m, 2H), 6.97-7.00 (m, 1H), 7.06-7.17 (m, 12H), 7.19-7.25 (m, 4H), 7.29-7.30 (m, 2H) | null | [('s', [], '3H', 1.46, 1.46), ('s', [], '3H', 2.22, 2.22), ('m', [], '2H', 6.64, 6.6), ('m', [], '1H', 7.0, 6.97), ('m', [], '12H', 7.17, 7.06), ('m', [], '4H', 7.25, 7.19), ('m', [], '2H', 7.3, 7.29)] | 27 | 14 | 27 |
10.1039_c3cc49050e | P(c1ccccc1-c1c(-c2ccccc2)ccc(C)c1C)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.16652433 0.54140626 0.28996775 0.609375 ] | [0.14912627 0.62382815 0.84946742 0.7519532 ] | 13C NMR | 100 MHz | CDCl3 | 17.05, 120.55, 125.73, 126.94, 127.04, 127.12, 127.35, 127.90, 127.95, 128.03, 128.11, 128.56, 129.10, 130.36, 130.38, 131.58, 131.64, 132.36, 132.54, 134.11, 134.13, 134.45, 134.67, 135.53, 135.55, 135.61, 136.65, 136.79, 137.19, 137.31, 138.12, 138.25, 139.39, 139.46, 142.28, 146.75, 147.08 | null | [(17.05, None, None), (120.55, None, None), (125.73, None, None), (126.94, None, None), (127.04, None, None), (127.12, None, None), (127.35, None, None), (127.9, None, None), (127.95, None, None), (128.03, None, None), (128.11, None, None), (128.56, None, None), (129.1, None, None), (130.36, None, None), (130.38, None,... | 32 | 22 | 37 |
10.1039_c3cc49050e | P(c1ccccc1-c1c(-c2ccccc2)ccc(C)c1C)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.16652433 0.54140626 0.28996775 0.609375 ] | [0.14912627 0.62382815 0.84946742 0.7519532 ] | 31P NMR | 162 MHz | CDCl3 | -14.76 | null | [(-14.76, None, None)] | 1 | 1 | 1 |
10.1039_c3cc49050e | O(c1ccc(-c2ccccc2P(C(C)C)C(C)C)c(-c2ccccc2)c1)C | 10 | 10 | [0.16238193 0.27734377 0.30156646 0.35859376] | [0.14802163 0.36484377 0.85278131 0.47421877] | 13C NMR | 100 MHz | CDCl3 | 18.29, 18.93, 19.65, 19.89, 20.43, 55.18, 111.87, 114.97, 126.25, 127.61, 127.98, 130.17, 131.86, 132.48, 133.06, 141.71, 141.96, 148.87, 149.18, 158.80 | null | [(18.29, None, None), (18.93, None, None), (19.65, None, None), (19.89, None, None), (20.43, None, None), (55.18, None, None), (111.87, None, None), (114.97, None, None), (126.25, None, None), (127.61, None, None), (127.98, None, None), (130.17, None, None), (131.86, None, None), (132.48, None, None), (133.06, None, No... | 25 | 19 | 20 |
10.1039_c3cc49050e | O(c1ccc(-c2ccccc2P(C(C)C)C(C)C)c(-c2ccccc2)c1)C | 10 | 10 | [0.16238193 0.27734377 0.30156646 0.35859376] | [0.14802163 0.36484377 0.85278131 0.47421877] | 31P NMR | 162 MHz | CDCl3 | -4.65 | null | [(-4.65, None, None)] | 1 | 1 | 1 |
10.1039_c6cc04486g | O=[N+]([O-])c1ccccc1Sc1ccccc1 | 4 | 4 | [0.12285617 0.14648438 0.2262267 0.18476563] | [0.12271796 0.14433595 0.88113716 0.27109377] | 1H NMR | 400 MHz | CDCl3 | 8.23 (dd, J = 8.2, 1.5 Hz, 1H), 7.64-7.54 (m, 2H), 7.53-7.44 (m, 3H), 7.36-7.30 (m, 1H), 7.21 (ddd, J = 8.4, 7.2, 1.3 Hz, 1H), 6.87 (dd, J = 8.2, 1.3 Hz, 1H) | null | [('dd', ['8.2Hz', '1.5Hz'], '1H', 8.23, 8.23), ('m', [], '2H', 7.64, 7.54), ('m', [], '3H', 7.53, 7.44), ('m', [], '1H', 7.36, 7.3), ('ddd', ['8.4Hz', '7.2Hz', '1.3Hz'], '1H', 7.21, 7.21), ('dd', ['8.2Hz', '1.3Hz'], '1H', 6.87, 6.87)] | 9 | 7 | 9 |
10.1039_c6cc04486g | O=[N+]([O-])c1ccccc1Sc1ccccc1 | 4 | 4 | [0.12285617 0.14648438 0.2262267 0.18476563] | [0.12271796 0.14433595 0.88113716 0.27109377] | 13C NMR | 101 MHz | CDCl3 | 145.0, 139.4, 135.9, 133.4, 131.0, 130.1, 123.0, 128.3, 125.7, 124.9 | null | [(145.0, None, None), (139.4, None, None), (135.9, None, None), (133.4, None, None), (131.0, None, None), (130.1, None, None), (123.0, None, None), (128.3, None, None), (125.7, None, None), (124.9, None, None)] | 12 | 10 | 10 |
10.1039_c6cc04486g | [N+](c1ccccc1Sc1ccccc1C)(=O)[O-] | 4 | 4 | [0.12244158 0.31289064 0.2260885 0.36093752] | [0.12161241 0.31093751 0.88003155 0.4558594 ] | 1H NMR | 400 MHz | CDCl3 | 8.25 (dd, J = 8.2, 1.5 Hz, 1H), 7.59 (dd, J = 7.6, 1.3 Hz, 1H), 7.46-7.36 (m, 2H), 7.32 (ddd, J = 7.2, 4.7, 1.5 Hz, 2H), 7.20 (ddd, J = 8.4, 7.2, 1.3 Hz, 1H), 6.70 (dd, J = 8.2, 1.3 Hz, 1H), 2.35 (s, 3H) | null | [('dd', ['8.2Hz', '1.5Hz'], '1H', 8.25, 8.25), ('dd', ['7.6Hz', '1.3Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.46, 7.36), ('ddd', ['7.2Hz', '4.7Hz', '1.5Hz'], '2H', 7.32, 7.32), ('ddd', ['8.4Hz', '7.2Hz', '1.3Hz'], '1H', 7.2, 7.2), ('dd', ['8.2Hz', '1.3Hz'], '1H', 6.7, 6.7), ('s', [], '3H', 2.35, 2.35)] | 11 | 9 | 11 |
10.1039_c6cc04486g | [N+](c1ccccc1Sc1ccccc1C)(=O)[O-] | 4 | 4 | [0.12244158 0.31289064 0.2260885 0.36093752] | [0.12161241 0.31093751 0.88003155 0.4558594 ] | 13C NMR | 101 MHz | CDCl3 | 144.9, 143.3, 138.8, 137.2, 133.5, 131.3, 130.7, 129.8, 127.5, 127.3, 126.0, 124.7, 20.5 | null | [(144.9, None, None), (143.3, None, None), (138.8, None, None), (137.2, None, None), (133.5, None, None), (131.3, None, None), (130.7, None, None), (129.8, None, None), (127.5, None, None), (127.3, None, None), (126.0, None, None), (124.7, None, None), (20.5, None, None)] | 13 | 13 | 13 |
10.1039_c6cc04486g | O=[N+]([O-])c1ccccc1Sc1ccc(C)cc1 | 4 | 4 | [0.12271796 0.49765627 0.24211923 0.53515629] | [0.11719013 0.49570315 0.88113716 0.62304688] | 1H NMR | 400 MHz | CDCl3 | 8.21 (dd, J = 8.2, 1.5 Hz, 1H), 7.49-7.43 (m, 2H), 7.35-7.26 (m, 3H), 7.19 (ddd, J = 8.4, 7.2, 1.3 Hz, 1H), 6.86 (dd, J = 8.2, 1.3 Hz, 1H), 2.43 (s, 3H) | null | [('dd', ['8.2Hz', '1.5Hz'], '1H', 8.21, 8.21), ('m', [], '2H', 7.49, 7.43), ('m', [], '3H', 7.35, 7.26), ('ddd', ['8.4Hz', '7.2Hz', '1.3Hz'], '1H', 7.19, 7.19), ('dd', ['8.2Hz', '1.3Hz'], '1H', 6.86, 6.86), ('s', [], '3H', 2.43, 2.43)] | 11 | 7 | 11 |
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