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_d4cc03570d | Cc1ccc(S(=O)(=O)SC(=Nc2ccccc2)OCc2ccccc2)cc1 | 8 | 8 | [0.14305075 0.11054688 0.33139171 0.20683595] | [0.14028915 0.22578126 0.88150191 0.38125001] | 13C NMR | 100 MHz | CDCl3 | 150.2, 145.1, 144.9, 142.4, 134.7, 129.6, 129.4, 129.3, 128.9, 128.7, 127.9, 125.05, 121.44, 77.41, 76.91, 72.55, 21.81 | null | [(150.2, None, None), (145.1, None, None), (144.9, None, None), (142.4, None, None), (134.7, None, None), (129.6, None, None), (129.4, None, None), (129.3, None, None), (128.9, None, None), (128.7, None, None), (127.9, None, None), (125.05, None, None), (121.44, None, None), (77.41, None, None), (76.91, None, None), (7... | 21 | 15 | 17 |
10.1039_d4cc03570d | CCCO/C(=N/c1ccccc1)SS(=O)(=O)c1ccccc1 | 8 | 8 | [0.14277459 0.39550785 0.31316516 0.46875004] | [0.14028915 0.48828129 0.88094957 0.62265631] | 13C NMR | 100 MHz | CDCl3 | 150.1, 145.5, 145.1, 134.2, 129.3, 129.2, 127.8, 125.0, 121.5, 72.6, 21.8, 10.5 | null | [(150.1, None, None), (145.5, None, None), (145.1, None, None), (134.2, None, None), (129.3, None, None), (129.2, None, None), (127.8, None, None), (125.0, None, None), (121.5, None, None), (72.6, None, None), (21.8, None, None), (10.5, None, None)] | 16 | 12 | 12 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc(Cl)cc1 | 8 | 8 | [0.14249844 0.6328125 0.34188579 0.71093757] | [0.13973684 0.72734378 0.88039733 0.86171876] | 13C NMR | 100 MHz | CDCl3 | 152.4, 145.3, 142.2, 134.4, 130.05, 129.2, 127.9, 127.6, 126.1, 125.9, 122.7, 57.6 | null | [(152.4, None, None), (145.3, None, None), (142.2, None, None), (134.4, None, None), (130.05, None, None), (129.2, None, None), (127.9, None, None), (127.6, None, None), (126.1, None, None), (125.9, None, None), (122.7, None, None), (57.6, None, None)] | 14 | 10 | 12 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc(Br)cc1 | 9 | 9 | [0.14249844 0.11054688 0.34492353 0.19003907] | [0.13973684 0.20566407 0.88039733 0.33964847] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.95 (m, 2H), 7.70-7.66 (m, 1H), 7.60-7.56 (m, 2H), 7.36-7.34 (m, 1H), 7.20-7.16 (m, 1H), 7.07-7.03 (m, 1H), 6.78-6.76 (m, 1H), 3.98 (s, 3H) | null | [('m', [], '2H', 7.99, 7.95), ('m', [], '1H', 7.7, 7.66), ('m', [], '2H', 7.6, 7.56), ('m', [], '1H', 7.36, 7.34), ('m', [], '1H', 7.2, 7.16), ('m', [], '1H', 7.07, 7.03), ('m', [], '1H', 6.78, 6.76), ('s', [], '3H', 3.98, 3.98)] | 12 | 6 | 12 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc(Br)cc1 | 9 | 9 | [0.14249844 0.11054688 0.34492353 0.19003907] | [0.13973684 0.20566407 0.88039733 0.33964847] | 13C NMR | 100 MHz | CDCl3 | 152.4, 145.3, 142.15, 134.4, 130.0, 129.2, 127.9, 127.5, 126.1, 125.9, 122.7, 57.6 | null | [(152.4, None, None), (145.3, None, None), (142.15, None, None), (134.4, None, None), (130.0, None, None), (129.2, None, None), (127.9, None, None), (127.5, None, None), (126.1, None, None), (125.9, None, None), (122.7, None, None), (57.6, None, None)] | 14 | 10 | 12 |
10.1021_acs.orglett.0c03131 | O(C)C1(c2ccccc2)CN(C(=O)OC(C)(C)C)C1 | 2 | 2 | [0.11847253 0.12070313 0.23722123 0.18398439] | [0.11653942 0.20234376 0.88094957 0.29531251] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.30 (m, 5H), 4.17 (s, 4H), 3.08 (s, 3H), 1.45 (s, 9H) | null | [('m', [], '5H', 7.44, 7.3), ('s', [], '4H', 4.17, 4.17), ('s', [], '3H', 3.08, 3.08), ('s', [], '9H', 1.45, 1.45)] | 21 | 6 | 21 |
10.1021_acs.orglett.0c03131 | O(C)C1(c2ccccc2)CN(C(=O)OC(C)(C)C)C1 | 2 | 2 | [0.11847253 0.12070313 0.23722123 0.18398439] | [0.11653942 0.20234376 0.88094957 0.29531251] | 13C NMR | 101 MHz | CDCl3 | 156.7, 140.0, 128.8, 128.2, 126.2, 79.9, 76.7, 59.7, 51.8, 28.5 | null | [(156.7, None, None), (140.0, None, None), (128.8, None, None), (128.2, None, None), (126.2, None, None), (79.9, None, None), (76.7, None, None), (59.7, None, None), (51.8, None, None), (28.5, None, None)] | 15 | 10 | 10 |
10.1021_acs.orglett.0c03131 | COc1ccc(C2(OC)CN(C(=O)OC(C)(C)C)C2)cc1 | 2 | 2 | [0.11930102 0.31601565 0.27671208 0.39101564] | [0.11598709 0.40429691 0.88039733 0.49882815] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.27 (m, 2H), 6.94-6.90 (m, 2H), 4.14 (s, 4H), 3.82 (s, 3H), 3.04 (s, 3H), 1.44 (s, 9H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '2H', 6.94, 6.9), ('s', [], '4H', 4.14, 4.14), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.04, 3.04), ('s', [], '9H', 1.44, 1.44)] | 23 | 6 | 23 |
10.1021_acs.orglett.0c03131 | COc1ccc(C2(OC)CN(C(=O)OC(C)(C)C)C2)cc1 | 2 | 2 | [0.11930102 0.31601565 0.27671208 0.39101564] | [0.11598709 0.40429691 0.88039733 0.49882815] | 13C NMR | 101 MHz | CDCl3 | 159.4, 156.7, 131.9, 127.7, 114.1, 79.8, 76.5, 55.5, 51.5, 28.5 | null | [(159.4, None, None), (156.7, None, None), (131.9, None, None), (127.7, None, None), (114.1, None, None), (79.8, None, None), (76.5, None, None), (55.5, None, None), (51.5, None, None), (28.5, None, None)] | 16 | 11 | 10 |
10.1021_acs.orglett.0c03131 | O(C)c1c(OC)cc(C2(OC)CN(C(=O)OC(C)(C)C)C2)cc1OC | 2 | 2 | [0.1187487 0.51328127 0.27892136 0.59140627] | [0.11598709 0.59687504 0.87929265 0.81562504] | 1H NMR | 400 MHz | CDCl3 | 6.58 (s, 2H), 4.17-4.12 (m, 4H), 3.88 (s, 6H), 3.86 (s, 3H), 3.10 (s, 3H), 1.45 (s, 9H) | null | [('s', [], '2H', 6.58, 6.58), ('m', [], '4H', 4.17, 4.12), ('s', [], '6H', 3.88, 3.88), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.1, 3.1), ('s', [], '9H', 1.45, 1.45)] | 27 | 6 | 27 |
10.1021_acs.orglett.0c03131 | O(C)c1c(OC)cc(C2(OC)CN(C(=O)OC(C)(C)C)C2)cc1OC | 2 | 2 | [0.1187487 0.51328127 0.27892136 0.59140627] | [0.11598709 0.59687504 0.87929265 0.81562504] | 13C NMR | 101 MHz | CDCl3 | 156.7, 153.6, 137.8, 135.7, 103.2, 80.0, 76.9, 61.0, 56.4, 51.8, 28.5 | null | [(156.7, None, None), (153.6, None, None), (137.8, None, None), (135.7, None, None), (103.2, None, None), (80.0, None, None), (76.9, None, None), (61.0, None, None), (56.4, None, None), (51.8, None, None), (28.5, None, None)] | 18 | 12 | 11 |
10.1021_acs.orglett.0c03131 | N(C)(C)c1ccc(C2(OC)CN(C(=O)OC(C)(C)C)C2)cc1 | 3 | 3 | [0.11930102 0.08769531 0.28361607 0.16445314] | [0.11543478 0.1958008 0.88094957 0.31132815] | 1H NMR | 400 MHz | CDCl3 | 7.24-7.19 (m, 2H), 6.76-6.71 (m, 2H), 4.20-4.09 (m, 4H), 3.03 (s, 3H), 2.97 (s, 6H), 1.44 (s, 9H) | null | [('m', [], '2H', 7.24, 7.19), ('m', [], '2H', 6.76, 6.71), ('m', [], '4H', 4.2, 4.09), ('s', [], '3H', 3.03, 3.03), ('s', [], '6H', 2.97, 2.97), ('s', [], '9H', 1.44, 1.44)] | 26 | 6 | 26 |
10.1021_acs.orglett.0c03131 | N(C)(C)c1ccc(C2(OC)CN(C(=O)OC(C)(C)C)C2)cc1 | 3 | 3 | [0.11930102 0.08769531 0.28361607 0.16445314] | [0.11543478 0.1958008 0.88094957 0.31132815] | 13C NMR | 101 MHz | CDCl3 | 156.7, 150.3, 127.4, 127.0, 112.3, 79.6, 76.6, 60.8, 58.4, 51.4, 40.6, 28.5 | null | [(156.7, None, None), (150.3, None, None), (127.4, None, None), (127.0, None, None), (112.3, None, None), (79.6, None, None), (76.6, None, None), (60.8, None, None), (58.4, None, None), (51.4, None, None), (40.6, None, None), (28.5, None, None)] | 17 | 11 | 12 |
10.1021_acs.orglett.0c03131 | O(C)C1(c2ccc3sc4ccccc4c3c2)CN(C(=O)OC(C)(C)C)C1 | 3 | 3 | [0.1187487 0.68632815 0.305985 0.75820314] | [0.31703139 0.68515631 0.81632825 0.71796879] | 1H NMR | 400 MHz | CDCl3 | 8.25-8.09 (m, 2H), 7.93-7.82 (m, 2H), 7.49 (dd, J = 6.0, 3.2 Hz, 3H), 4.28 (s, 4H), 3.14 (s, 3H), 1.47 (s, 9H) | null | [('m', [], '2H', 8.25, 8.09), ('m', [], '2H', 7.93, 7.82), ('dd', ['6.0Hz', '3.2Hz'], '3H', 7.49, 7.49), ('s', [], '4H', 4.28, 4.28), ('s', [], '3H', 3.14, 3.14), ('s', [], '9H', 1.47, 1.47)] | 23 | 10 | 23 |
10.1021_acs.orglett.0c03131 | O(C)C1(c2ccc3sc4ccccc4c3c2)CN(C(=O)OC(C)(C)C)C1 | 3 | 3 | [0.1187487 0.68632815 0.305985 0.75820314] | [0.31703139 0.68515631 0.81632825 0.71796879] | 13C NMR | 101 MHz | CDCl3 | 156.8, 140.0, 139.3, 136.5, 135.9, 135.3, 127.2, 124.9, 124.7, 123.3, 123.1, 121.8, 119.3, 80.0, 76.9, 60.6, 58.6, 51.9, 28.5 | null | [(156.8, None, None), (140.0, None, None), (139.3, None, None), (136.5, None, None), (135.9, None, None), (135.3, None, None), (127.2, None, None), (124.9, None, None), (124.7, None, None), (123.3, None, None), (123.1, None, None), (121.8, None, None), (119.3, None, None), (80.0, None, None), (76.9, None, None), (60.6,... | 21 | 18 | 19 |
10.1021_acs.orglett.0c03131 | C(#N)c1cccc(C2(OC)CN(C(=O)OC(C)(C)C)C2)c1 | 4 | 4 | [0.1187487 0.24062501 0.23694506 0.32421875] | [0.11543478 0.3294922 0.88039733 0.52656254] | 1H NMR | 400 MHz | CDCl3 | 7.74-7.71 (m, 1H), 7.67 (dt, J = 7.8, 1.6 Hz, 1H), 7.64 (dt, J = 7.7, 1.4 Hz, 1H), 7.54 (td, J = 7.8, 0.6 Hz, 1H), 4.14 (d, J = 66.1 Hz, 2H), 4.14 (d, J = 47.1 Hz, 2H), 3.13 (s, 3H), 1.46 (s, 9H) | null | [('m', [], '1H', 7.74, 7.71), ('dt', ['7.8Hz', '1.6Hz'], '1H', 7.67, 7.67), ('dt', ['7.7Hz', '1.4Hz'], '1H', 7.64, 7.64), ('td', ['7.8Hz', '0.6Hz'], '1H', 7.54, 7.54), ('d', ['66.1Hz'], '2H', 4.14, 4.14), ('d', ['47.1Hz'], '2H', 4.14, 4.14), ('s', [], '3H', 3.13, 3.13), ('s', [], '9H', 1.46, 1.46)] | 20 | 7 | 20 |
10.1021_acs.orglett.0c03131 | C(#N)c1cccc(C2(OC)CN(C(=O)OC(C)(C)C)C2)c1 | 4 | 4 | [0.1187487 0.24062501 0.23694506 0.32421875] | [0.11543478 0.3294922 0.88039733 0.52656254] | 13C NMR | 101 MHz | CDCl3 | 156.6, 142.3, 131.8, 130.4, 129.9, 129.7, 118.7, 113.2, 80.4, 76.0, 59.5, 52.1, 28.5 | null | [(156.6, None, None), (142.3, None, None), (131.8, None, None), (130.4, None, None), (129.9, None, None), (129.7, None, None), (118.7, None, None), (113.2, None, None), (80.4, None, None), (76.0, None, None), (59.5, None, None), (52.1, None, None), (28.5, None, None)] | 16 | 13 | 13 |
10.1021_acs.orglett.0c03131 | COC1(c2ccc(Cl)cc2)CN(C(=O)OC(C)(C)C)C1 | 4 | 4 | [0.12040566 0.54453127 0.26179944 0.61953126] | [0.11598709 0.63359378 0.87984499 0.83125004] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.31 (m, 4H), 4.16 (d, J = 9.0 Hz, 2H), 4.10 (d, J = 9.5 Hz, 2H), 3.08 (s, 3H), 1.45 (s, 9H) | null | [('m', [], '4H', 7.4, 7.31), ('d', ['9.0Hz'], '2H', 4.16, 4.16), ('d', ['9.5Hz'], '2H', 4.1, 4.1), ('s', [], '3H', 3.08, 3.08), ('s', [], '9H', 1.45, 1.45)] | 20 | 5 | 20 |
10.1021_acs.orglett.0c03131 | COC1(c2ccc(Cl)cc2)CN(C(=O)OC(C)(C)C)C1 | 4 | 4 | [0.12040566 0.54453127 0.26179944 0.61953126] | [0.11598709 0.63359378 0.87984499 0.83125004] | 13C NMR | 101 MHz | CDCl3 | 156.6, 138.7, 134.1, 129.0, 127.6, 80.1, 76.3, 60.6, 58.5 51.8, 28.5 | null | [(156.6, None, None), (58.5, None, None), (138.7, None, None), (134.1, None, None), (129.0, None, None), (127.6, None, None), (80.1, None, None), (76.3, None, None), (60.6, None, None), (51.8, None, None), (28.5, None, None)] | 15 | 10 | 11 |
10.1021_acs.orglett.0c03131 | O(C)C1(C2=CCCO2)CN(C(=O)OC(C)(C)C)C1 | 5 | 5 | [0.1187487 0.41132813 0.23031724 0.47070316] | [0.11598709 0.50078128 0.88039733 0.67812501] | 1H NMR | 400 MHz | CDCl3 | 5.04 (t, J = 2.5 Hz, 1H), 4.42 (t, J = 9.4 Hz, 2H), 4.04-3.82 (m, 4H), 3.21 (s, 3H), 2.71 (td, J = 9.4, 2.5 Hz, 2H), 1.43 (s, 9H) | null | [('t', ['2.5Hz'], '1H', 5.04, 5.04), ('t', ['9.4Hz'], '2H', 4.42, 4.42), ('m', [], '4H', 4.04, 3.82), ('s', [], '3H', 3.21, 3.21), ('td', ['9.4Hz', '2.5Hz'], '2H', 2.71, 2.71), ('s', [], '9H', 1.43, 1.43)] | 21 | 6 | 21 |
10.1021_acs.orglett.0c03131 | O(C)C1(C2=CCCO2)CN(C(=O)OC(C)(C)C)C1 | 5 | 5 | [0.1187487 0.41132813 0.23031724 0.47070316] | [0.11598709 0.50078128 0.88039733 0.67812501] | 13C NMR | 101 MHz | CDCl3 | 156.5, 155.3, 99.8, 79.9, 71.9, 70.9, 58.7, 57.2, 52.1, 30.2, 28.5 | null | [(156.5, None, None), (155.3, None, None), (99.8, None, None), (79.9, None, None), (71.9, None, None), (70.9, None, None), (58.7, None, None), (57.2, None, None), (52.1, None, None), (30.2, None, None), (28.5, None, None)] | 13 | 10 | 11 |
10.1021_acs.orglett.0c03131 | COC1(C#Cc2ccccc2)CN(C(=O)OC(C)(C)C)C1 | 5 | 5 | [0.1187487 0.69609378 0.27118888 0.78359376] | [0.11488246 0.81562504 0.88039733 0.86875006] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.42 (m, 2H), 7.38-7.31 (m, 3H), 4.18 (d, J = 9.0 Hz, 2H), 4.08 (d, J = 9.0 Hz, 2H), 3.41 (s, 3H), 1.45 (s, 9H) | null | [('m', [], '2H', 7.48, 7.42), ('m', [], '3H', 7.38, 7.31), ('d', ['9.0Hz'], '2H', 4.18, 4.18), ('d', ['9.0Hz'], '2H', 4.08, 4.08), ('s', [], '3H', 3.41, 3.41), ('s', [], '9H', 1.45, 1.45)] | 21 | 6 | 21 |
10.1021_acs.orglett.0c03131 | COC1(C#Cc2ccccc2)CN(C(=O)OC(C)(C)C)C1 | 5 | 5 | [0.1187487 0.69609378 0.27118888 0.78359376] | [0.11488246 0.81562504 0.88039733 0.86875006] | 13C NMR | 101 MHz | CDCl3 | 156.3, 131.9, 129.0, 128.5, 122.0, 87.7, 86.2, 80.1, 68.4, 61.8, 52.8, 28.5 | null | [(156.3, None, None), (131.9, None, None), (129.0, None, None), (128.5, None, None), (122.0, None, None), (87.7, None, None), (86.2, None, None), (80.1, None, None), (68.4, None, None), (61.8, None, None), (52.8, None, None), (28.5, None, None)] | 17 | 12 | 12 |
10.1021_acs.orglett.0c03131 | CCCCC1(OC)CN(C(=O)OC(C)(C)C)C1 | 6 | 6 | [0.1201295 0.34257815 0.23225035 0.42265628] | [0.11598709 0.43046878 0.88039733 0.54609379] | 1H NMR | 400 MHz | CDCl3 | 3.85 (d, J = 9.0 Hz, 2H), 3.66 (d, J = 9.0 Hz, 2H), 3.20 (s, 3H), 1.77-1.71 (m, 2H), 1.44 (s, 9H), 1.39-1.20 (m, 4H), 0.92 (t, J = 7.0 Hz, 3H) | null | [('d', ['9.0Hz'], '2H', 3.85, 3.85), ('d', ['9.0Hz'], '2H', 3.66, 3.66), ('s', [], '3H', 3.2, 3.2), ('m', [], '2H', 1.77, 1.71), ('s', [], '9H', 1.44, 1.44), ('m', [], '4H', 1.39, 1.2), ('t', ['7.0Hz'], '3H', 0.92, 0.92)] | 25 | 7 | 25 |
10.1021_acs.orglett.0c03131 | CCCCC1(OC)CN(C(=O)OC(C)(C)C)C1 | 6 | 6 | [0.1201295 0.34257815 0.23225035 0.42265628] | [0.11598709 0.43046878 0.88039733 0.54609379] | 13C NMR | 101 MHz | CDCl3 | 156.7, 79.7, 75.1, 58.3, 50.5, 34.2, 28.5, 25.1, 22.9, 14.2 | null | [(156.7, None, None), (79.7, None, None), (75.1, None, None), (58.3, None, None), (50.5, None, None), (34.2, None, None), (28.5, None, None), (25.1, None, None), (22.9, None, None), (14.2, None, None)] | 13 | 10 | 10 |
10.1021_acs.orglett.0c03131 | CCC1(OC)CN(C(=O)OC(C)(C)C)C1 | 6 | 6 | [0.11985333 0.56406252 0.23031724 0.59921877] | [0.11598709 0.61875006 0.87984499 0.73203131] | 1H NMR | 400 MHz | CDCl3 | 3.84 (d, J = 9.0 Hz, 2H), 3.66 (d, J = 8.9 Hz, 2H), 3.20 (s, 3H), 1.78 (q, J = 7.3 Hz, 2H), 1.44 (s, 9H), 0.88 (t, J = 7.3 Hz, 3H) | null | [('d', ['9.0Hz'], '2H', 3.84, 3.84), ('d', ['8.9Hz'], '2H', 3.66, 3.66), ('s', [], '3H', 3.2, 3.2), ('q', ['7.3Hz'], '2H', 1.78, 1.78), ('s', [], '9H', 1.44, 1.44), ('t', ['7.3Hz'], '3H', 0.88, 0.88)] | 21 | 5 | 21 |
10.1021_acs.orglett.0c03131 | CCC1(OC)CN(C(=O)OC(C)(C)C)C1 | 6 | 6 | [0.11985333 0.56406252 0.23031724 0.59921877] | [0.11598709 0.61875006 0.87984499 0.73203131] | 13C NMR | 101 MHz | CDCl3 | 156.7, 79.7, 75.4, 58.0, 50.5, 28.5, 27.2, 7.1 | null | [(156.7, None, None), (79.7, None, None), (75.4, None, None), (58.0, None, None), (50.5, None, None), (28.5, None, None), (27.2, None, None), (7.1, None, None)] | 11 | 8 | 8 |
10.1021_acs.orglett.0c03131 | COC1(C(C)C)CN(C(=O)OC(C)(C)C)C1 | 6 | 6 | [0.11930102 0.75234376 0.23086955 0.80312501] | [0.11598709 0.81093751 0.88039733 0.92656253] | 1H NMR | 400 MHz | CDCl3 | 3.85 (d, J = 9.8 Hz, 2H), 3.76 (d, J = 10.0 Hz, 2H), 3.27 (s, 3H), 2.08-1.96 (m, 1H), 1.44 (s, 9H), 0.92 (d, J = 6.8 Hz, 6H) | null | [('d', ['9.8Hz'], '2H', 3.85, 3.85), ('d', ['10.0Hz'], '2H', 3.76, 3.76), ('s', [], '3H', 3.27, 3.27), ('m', [], '1H', 2.08, 1.96), ('s', [], '9H', 1.44, 1.44), ('d', ['6.8Hz'], '6H', 0.92, 0.92)] | 23 | 5 | 23 |
10.1021_acs.orglett.0c03131 | COC1(C(C)C)CN(C(=O)OC(C)(C)C)C1 | 6 | 6 | [0.11930102 0.75234376 0.23086955 0.80312501] | [0.11598709 0.81093751 0.88039733 0.92656253] | 13C NMR | 101 MHz | CDCl3 | 156.4, 79.6, 78.2, 54.8, 50.5, 31.6, 28.4, 16.0 | null | [(156.4, None, None), (79.6, None, None), (78.2, None, None), (54.8, None, None), (50.5, None, None), (31.6, None, None), (28.4, None, None), (16.0, None, None)] | 12 | 8 | 8 |
10.1021_acs.orglett.0c03131 | C1CCC2(CN(C(=O)OC(C)(C)C)C2)OC1 | 8 | 8 | [0.11847253 0.13730469 0.21899468 0.18808594] | [0.11598709 0.19609376 0.88039733 0.39375001] | 1H NMR | 400 MHz | CDCl3 | 3.82 (d, J = 8.9 Hz, 2H), 3.71 (dd, J = 8.8, 0.9 Hz, 2H), 3.64-3.60 (m, 2H), 1.77-1.70 (m, 2H), 1.61 (d, J = 9.6 Hz, 2H), 1.52 (ddd, J = 9.9, 6.7, 5.2 Hz, 2H), 1.44 (s, 9H) | null | [('d', ['8.9Hz'], '2H', 3.82, 3.82), ('dd', ['8.8Hz', '0.9Hz'], '2H', 3.71, 3.71), ('m', [], '2H', 3.64, 3.6), ('m', [], '2H', 1.77, 1.7), ('d', ['9.6Hz'], '2H', 1.61, 1.61), ('ddd', ['9.9Hz', '6.7Hz', '5.2Hz'], '2H', 1.52, 1.52), ('s', [], '9H', 1.44, 1.44)] | 21 | 6 | 21 |
10.1021_acs.orglett.0c03131 | C1CCC2(CN(C(=O)OC(C)(C)C)C2)OC1 | 8 | 8 | [0.11847253 0.13730469 0.21899468 0.18808594] | [0.11598709 0.19609376 0.88039733 0.39375001] | 13C NMR | 101 MHz | CDCl3 | 156.6, 79.5, 72.2, 64.1, 60.1, 59.1, 33.2, 28.4, 25.0, 20.1 | null | [(156.6, None, None), (79.5, None, None), (72.2, None, None), (64.1, None, None), (60.1, None, None), (59.1, None, None), (33.2, None, None), (28.4, None, None), (25.0, None, None), (20.1, None, None)] | 12 | 9 | 10 |
10.1021_acs.orglett.0c03131 | COC1CN(C(=O)OC(C)(C)C)C1 | 8 | 8 | [0.11957717 0.41171877 0.22617484 0.45078127] | [0.11598709 0.47070316 0.87929265 0.56601565] | 1H NMR | 400 MHz | CDCl3 | 4.12-4.04 (m, 1H), 4.05-3.99 (m, 2H), 3.79-3.74 (m, 2H), 3.23 (s, 3H), 1.39 (s, 9H) | null | [('m', [], '1H', 4.12, 4.04), ('m', [], '2H', 4.05, 3.99), ('m', [], '2H', 3.79, 3.74), ('s', [], '3H', 3.23, 3.23), ('s', [], '9H', 1.39, 1.39)] | 17 | 4 | 17 |
10.1021_acs.orglett.0c03131 | COC1CN(C(=O)OC(C)(C)C)C1 | 8 | 8 | [0.11957717 0.41171877 0.22617484 0.45078127] | [0.11598709 0.47070316 0.87929265 0.56601565] | 13C NMR | 101 MHz | CDCl3 | 156.4, 79.6, 77.5, 77.2, 76.8, 69.1, 56.3, 56.1, 28.4 | null | [(156.4, None, None), (79.6, None, None), (77.5, None, None), (77.2, None, None), (76.8, None, None), (69.1, None, None), (56.3, None, None), (56.1, None, None), (28.4, None, None)] | 9 | 6 | 9 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(c2ccccc2)CN1C(=O)OC(C)(C)C | 8 | 8 | [0.12095797 0.58437501 0.26732263 0.6484375 ] | [0.11543478 0.67265628 0.88039733 0.87031254] | 1H NMR | 400 MHz | CDCl3 | 13.52 (s, 1H), 7.55-7.50 (m, 2H), 7.40-7.31 (m, 3H), 4.49 (s, 2H), 1.54 (s, 9H) | null | [('s', [], '1H', 13.52, 13.52), ('m', [], '2H', 7.55, 7.5), ('m', [], '3H', 7.4, 7.31), ('s', [], '2H', 4.49, 4.49), ('s', [], '9H', 1.54, 1.54)] | 17 | 6 | 17 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(c2ccccc2)CN1C(=O)OC(C)(C)C | 8 | 8 | [0.12095797 0.58437501 0.26732263 0.6484375 ] | [0.11543478 0.67265628 0.88039733 0.87031254] | 13C NMR | 101 MHz | CDCl3 | 158.5, 154.4, 137.0, 131.1, 130.3, 129.5, 128.8, 128.1, 84.4, 55.5, 28.4 | null | [(158.5, None, None), (154.4, None, None), (137.0, None, None), (131.1, None, None), (130.3, None, None), (129.5, None, None), (128.8, None, None), (128.1, None, None), (84.4, None, None), (55.5, None, None), (28.4, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.0c03131 | COc1ccc(C2=C(C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1 | 9 | 9 | [0.1187487 0.0875 0.30349957 0.16230469] | [0.31482213 0.08535157 0.83731635 0.11835938] | 1H NMR | 400 MHz | CDCl3 | 14.06 (s, 1H), 7.89 (d, J = 8.9 Hz, 2H), 6.90 (d, J = 8.9 Hz, 2H), 4.58 (s, 2H), 3.84 (s, 3H), 1.54 (s, 9H) | null | [('s', [], '1H', 14.06, 14.06), ('d', ['8.9Hz'], '2H', 7.89, 7.89), ('d', ['8.9Hz'], '2H', 6.9, 6.9), ('s', [], '2H', 4.58, 4.58), ('s', [], '3H', 3.84, 3.84), ('s', [], '9H', 1.54, 1.54)] | 19 | 6 | 19 |
10.1021_acs.orglett.0c03131 | COc1ccc(C2=C(C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1 | 9 | 9 | [0.1187487 0.0875 0.30349957 0.16230469] | [0.31482213 0.08535157 0.83731635 0.11835938] | 13C NMR | 101 MHz | CDCl3 | 161.3, 158.8, 154.6, 137.3, 130.0, 129.0, 122.5, 114.3, 84.0, 55.5, 55.4, 28.4 | null | [(161.3, None, None), (158.8, None, None), (154.6, None, None), (137.3, None, None), (130.0, None, None), (129.0, None, None), (122.5, None, None), (114.3, None, None), (84.0, None, None), (55.5, None, None), (55.4, None, None), (28.4, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=C(c2ccc(N(C)C)cc2)CN1C(=O)OC(C)(C)C | 9 | 9 | [0.12068181 0.64609381 0.30957508 0.72421881] | [0.31565059 0.64453125 0.7820844 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 13.95 (s, 1H), 7.85-7.80 (m, 2H), 6.68-6.62 (m, 2H), 4.55 (s, 2H), 3.02 (s, 6H), 1.53 (s, 9H) | null | [('s', [], '1H', 13.95, 13.95), ('m', [], '2H', 7.85, 7.8), ('m', [], '2H', 6.68, 6.62), ('s', [], '2H', 4.55, 4.55), ('s', [], '6H', 3.02, 3.02), ('s', [], '9H', 1.53, 1.53)] | 22 | 6 | 22 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=C(c2ccc(N(C)C)cc2)CN1C(=O)OC(C)(C)C | 9 | 9 | [0.12068181 0.64609381 0.30957508 0.72421881] | [0.31565059 0.64453125 0.7820844 0.67734381] | 13C NMR | 101 MHz | CDCl3 | 159.2, 154.6, 151.5, 138.7, 129.9, 126.8, 117.5, 111.5, 83.5, 55.3, 40.2, 28.4 | null | [(159.2, None, None), (154.6, None, None), (151.5, None, None), (138.7, None, None), (129.9, None, None), (126.8, None, None), (117.5, None, None), (111.5, None, None), (83.5, None, None), (55.3, None, None), (40.2, None, None), (28.4, None, None)] | 17 | 12 | 12 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(c2ccc3oc4ccccc4c3c2)CN1C(=O)OC(C)(C)C | 10 | 10 | [0.1201295 0.13808594 0.33442946 0.20937501] | [0.35099904 0.1357422 0.78429371 0.16894533] | 1H NMR | 400 MHz | CDCl3 | 14.17 (s, 1H), 8.58 (d, J = 1.8 Hz, 1H), 8.01-7.95 (m, 2H), 7.54 (dd, J = 10.4, 8.4 Hz, 2H), 7.51-7.44 (m, 1H), 7.36 (td, J = 7.5, 1.1 Hz, 1H), 4.70 (s, 2H), 1.57 (s, 9H) | null | [('s', [], '1H', 14.17, 14.17), ('d', ['1.8Hz'], '1H', 8.58, 8.58), ('m', [], '2H', 8.01, 7.95), ('dd', ['10.4Hz', '8.4Hz'], '2H', 7.54, 7.54), ('m', [], '1H', 7.51, 7.44), ('td', ['7.5Hz', '1.1Hz'], '1H', 7.36, 7.36), ('s', [], '2H', 4.7, 4.7), ('s', [], '9H', 1.57, 1.57)] | 19 | 10 | 19 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(c2ccc3oc4ccccc4c3c2)CN1C(=O)OC(C)(C)C | 10 | 10 | [0.1201295 0.13808594 0.33442946 0.20937501] | [0.35099904 0.1357422 0.78429371 0.16894533] | 13C NMR | 101 MHz | CDCl3 | 158.8, 157.1, 156.8, 154.6, 137.3, 130.1, 127.9, 127.5, 124.9, 124.7, 123.8, 123.3, 121.2, 120.9, 112.1, 111.9, 84.3, 55.7, 28.4 | null | [(158.8, None, None), (157.1, None, None), (156.8, None, None), (154.6, None, None), (137.3, None, None), (130.1, None, None), (127.9, None, None), (127.5, None, None), (124.9, None, None), (124.7, None, None), (123.8, None, None), (123.3, None, None), (121.2, None, None), (120.9, None, None), (112.1, None, None), (111... | 21 | 19 | 19 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=C(c2ccc3sc4ccccc4c3c2)CN1C(=O)OC(C)(C)C | 10 | 10 | [0.11847253 0.45390628 0.33442946 0.52500002] | [0.1955211 0.45195315 0.81080506 0.48476564] | 1H NMR | 400 MHz | CDCl3 | 14.17 (s, 1H), 8.83 (d, J = 1.7 Hz, 1H), 8.29-8.17 (m, 1H), 7.96 (dd, J = 8.4, 1.7 Hz, 1H), 7.90-7.76 (m, 2H), 7.49 (dd, J = 6.0, 3.1 Hz, 2H), 4.75 (s, 2H), 1.57 (s, 9H) | null | [('s', [], '1H', 14.17, 14.17), ('d', ['1.7Hz'], '1H', 8.83, 8.83), ('m', [], '1H', 8.29, 8.17), ('dd', ['8.4Hz', '1.7Hz'], '1H', 7.96, 7.96), ('m', [], '2H', 7.9, 7.76), ('dd', ['6.0Hz', '3.1Hz'], '2H', 7.49, 7.49), ('s', [], '2H', 4.75, 4.75), ('s', [], '9H', 1.57, 1.57)] | 19 | 10 | 19 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=C(c2ccc3sc4ccccc4c3c2)CN1C(=O)OC(C)(C)C | 10 | 10 | [0.11847253 0.45390628 0.33442946 0.52500002] | [0.1955211 0.45195315 0.81080506 0.48476564] | 13C NMR | 101 MHz | CDCl3 | 158.61, 154.45, 141.41, 139.65, 136.99, 135.91, 135.13, 130.69, 127.29, 125.99, 125.93, 124.79, 122.94, 122.86, 122.04, 121.19, 84.26, 55.57, 28.30 | null | [(158.61, None, None), (154.45, None, None), (141.41, None, None), (139.65, None, None), (136.99, None, None), (135.91, None, None), (135.13, None, None), (130.69, None, None), (127.29, None, None), (125.99, None, None), (125.93, None, None), (124.79, None, None), (122.94, None, None), (122.86, None, None), (122.04, No... | 21 | 19 | 19 |
10.1021_acs.orglett.0c03131 | CCC(C)C(=O)c1cccc(C2=C(C(=O)O)N(C(=O)OC(C)(C)C)C2)c1 | 10 | 10 | [0.11930102 0.76875004 0.31647907 0.83125004] | [0.31123205 0.76718756 0.81301431 0.80078132] | 1H NMR | 400 MHz | CDCl3 | 14.14 (s, 1H), 8.51 (t, J = 1.7 Hz, 1H), 8.14 (dt, J = 7.9, 1.5 Hz, 1H), 7.93 (dt, J = 7.8, 1.3 Hz, 1H), 7.48 (t, J = 7.8 Hz, 1H), 4.69 (s, 2H), 3.44 (h, J = 6.8 Hz, 1H), 1.89-1.73 (m, 1H), 1.55 (s, 9H), 1.53-1.42 (m, 1H), 1.19 (d, J = 6.8 Hz, 3H), 0.91 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 14.14, 14.14), ('t', ['1.7Hz'], '1H', 8.51, 8.51), ('dt', ['7.9Hz', '1.5Hz'], '1H', 8.14, 8.14), ('dt', ['7.8Hz', '1.3Hz'], '1H', 7.93, 7.93), ('t', ['7.8Hz'], '1H', 7.48, 7.48), ('s', [], '2H', 4.69, 4.69), ('hept', ['6.8Hz'], '1H', 3.44, 3.44), ('m', [], '1H', 1.89, 1.73), ('s', [], '9H', 1.55, 1.55)... | 25 | 11 | 25 |
10.1021_acs.orglett.0c03131 | CCC(C)C(=O)c1cccc(C2=C(C(=O)O)N(C(=O)OC(C)(C)C)C2)c1 | 10 | 10 | [0.11930102 0.76875004 0.31647907 0.83125004] | [0.31123205 0.76718756 0.81301431 0.80078132] | 13C NMR | 101 MHz | CDCl3 | 204.2, 158.5, 154.5, 137.2, 135.8, 132.0, 132.0, 130.0, 129.6, 129.2, 127.8, 84.7, 55.6, 42.3, 28.3, 26.8, 16.8, 11.8 | null | [(204.2, None, None), (158.5, None, None), (154.5, None, None), (137.2, None, None), (135.8, None, None), (132.0, None, None), (132.0, None, None), (130.0, None, None), (129.6, None, None), (129.2, None, None), (127.8, None, None), (84.7, None, None), (55.6, None, None), (42.3, None, None), (28.3, None, None), (26.8, N... | 20 | 18 | 18 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(c2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C | 11 | 11 | [0.11985333 0.2808594 0.28831078 0.35507815] | [0.29521478 0.27968751 0.80528186 0.31328128] | 1H NMR | 400 MHz | CDCl3 | 14.13 (s, 1H), 7.89-7.85 (m, 2H), 7.37-7.32 (m, 2H), 4.62 (s, 2H), 1.55 (s, 9H) | null | [('s', [], '1H', 14.13, 14.13), ('m', [], '2H', 7.89, 7.85), ('m', [], '2H', 7.37, 7.32), ('s', [], '2H', 4.62, 4.62), ('s', [], '9H', 1.55, 1.55)] | 16 | 5 | 16 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(c2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C | 11 | 11 | [0.11985333 0.2808594 0.28831078 0.35507815] | [0.29521478 0.27968751 0.80528186 0.31328128] | 13C NMR | 101 MHz | CDCl3 | 158.4, 154.5, 136.1, 135.5, 131.5, 129.3, 129.1, 128.1, 84.6, 55.5, 28.4 | null | [(158.4, None, None), (154.5, None, None), (136.1, None, None), (135.5, None, None), (131.5, None, None), (129.3, None, None), (129.1, None, None), (128.1, None, None), (84.6, None, None), (55.5, None, None), (28.4, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(c2ccc(F)cc2)CN1C(=O)OC(C)(C)C | 11 | 11 | [0.11902486 0.55703126 0.27671208 0.63046881] | [0.29383398 0.5542969 0.87818797 0.58789066] | 1H NMR | 400 MHz | CDCl3 | 14.12 (s, 1H), 7.99-7.88 (m, 2H), 7.11-7.02 (m, 2H), 4.61 (s, 2H), 1.54 (s, 9H) | null | [('s', [], '1H', 14.12, 14.12), ('m', [], '2H', 7.99, 7.88), ('m', [], '2H', 7.11, 7.02), ('s', [], '2H', 4.61, 4.61), ('s', [], '9H', 1.54, 1.54)] | 16 | 5 | 16 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(c2ccc(F)cc2)CN1C(=O)OC(C)(C)C | 11 | 11 | [0.11902486 0.55703126 0.27671208 0.63046881] | [0.29383398 0.5542969 0.87818797 0.58789066] | 13C NMR | 101 MHz | CDCl3 | 163.7 (d, J = 252.6 Hz), 158.6, 154.6, 135.9 (d, J = 1.5 Hz), 130.7 (d, J = 3.2 Hz), 130.3 (d, J = 8.4 Hz), 126.0 (d, J = 3.5 Hz), 84.5, 55.5, 28.4 | null | [(163.7, 'd', 252.6), (158.6, None, None), (154.6, None, None), (135.9, 'd', 1.5), (130.7, 'd', 3.2), (130.3, 'd', 8.4), (126.0, 'd', 3.5), (84.5, None, None), (55.5, None, None), (28.4, None, None)] | 15 | 11 | 10 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(C2=CCCO2)CN1C(=O)OC(C)(C)C | 12 | 12 | [0.11902486 0.08696289 0.25682858 0.14550782] | [0.17508529 0.0854004 0.88039733 0.11894532] | 1H NMR | 600 MHz | CDCl3 | 9.21 (s, 1H), 5.42 (t, J = 6.2 Hz, 1H), 4.23-4.17 (m, 1H), 4.08-4.02 (m, 1H), 3.86 (dd, J = 15.7, 6.6 Hz, 1H), 3.74 (dd, J = 15.7, 5.7 Hz, 1H), 2.27 (dddd, J = 16.2, 11.7, 6.9, 3.3 Hz, 1H), 2.13-2.11 (m, 1H), 1.44 (s, 9H) | null | [('s', [], '1H', 9.21, 9.21), ('t', ['6.2Hz'], '1H', 5.42, 5.42), ('m', [], '1H', 4.23, 4.17), ('m', [], '1H', 4.08, 4.02), ('dd', ['15.7Hz', '6.6Hz'], '1H', 3.86, 3.86), ('dd', ['15.7Hz', '5.7Hz'], '1H', 3.74, 3.74), ('dddd', ['16.2Hz', '11.7Hz', '6.9Hz', '3.3Hz'], '1H', 2.27, 2.27), ('m', [], '1H', 2.13, 2.11), ('s',... | 17 | 6 | 17 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(C2=CCCO2)CN1C(=O)OC(C)(C)C | 12 | 12 | [0.11902486 0.08696289 0.25682858 0.14550782] | [0.17508529 0.0854004 0.88039733 0.11894532] | 13C NMR | 150 MHz | CDCl3 | 166.6, 159.0, 143.4, 124.2, 112.6, 81.9, 70.5, 34.6, 33.3, 28.4, 24.0 | null | [(166.6, None, None), (159.0, None, None), (143.4, None, None), (124.2, None, None), (112.6, None, None), (81.9, None, None), (70.5, None, None), (34.6, None, None), (33.3, None, None), (28.4, None, None), (24.0, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(C#Cc2ccccc2)CN1C(=O)OC(C)(C)C | 12 | 12 | [0.11902486 0.40312503 0.29687175 0.48906253] | [0.11598709 0.51171879 0.88039733 0.68828128] | 1H NMR | 400 MHz | CDCl3 | 13.52 (s, 1H), 7.55-7.50 (m, 2H), 7.40-7.31 (m, 3H), 4.49 (s, 2H), 1.54 (s, 9H) | null | [('s', [], '1H', 13.52, 13.52), ('m', [], '2H', 7.55, 7.5), ('m', [], '3H', 7.4, 7.31), ('s', [], '2H', 4.49, 4.49), ('s', [], '9H', 1.54, 1.54)] | 17 | 6 | 17 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(C#Cc2ccccc2)CN1C(=O)OC(C)(C)C | 12 | 12 | [0.11902486 0.40312503 0.29687175 0.48906253] | [0.11598709 0.51171879 0.88039733 0.68828128] | 13C NMR | 101 MHz | CDCl3 | 156.1, 153.8, 139.6, 132.1, 129.6, 128.6, 122.0, 115.9, 102.6, 85.0, 80.3, 58.6, 28.3 | null | [(156.1, None, None), (153.8, None, None), (139.6, None, None), (132.1, None, None), (129.6, None, None), (128.6, None, None), (122.0, None, None), (115.9, None, None), (102.6, None, None), (85.0, None, None), (80.3, None, None), (58.6, None, None), (28.3, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(CCCC)CN1C(=O)OC(C)(C)C | 12 | 12 | [0.11819637 0.70703132 0.28665381 0.74921879] | [0.11598709 0.76640628 0.88039733 0.92265628] | 13C NMR | 101 MHz | CDCl3 | 158.4, 154.4, 143.0, 133.7, 83.7, 57.4, 30.1, 28.4, 25.6, 22.6, 13.9 | null | [(158.4, None, None), (154.4, None, None), (143.0, None, None), (133.7, None, None), (83.7, None, None), (57.4, None, None), (30.1, None, None), (28.4, None, None), (25.6, None, None), (22.6, None, None), (13.9, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=C(CC)CN1C(=O)OC(C)(C)C | 13 | 13 | [0.11888677 0.08701172 0.24647259 0.1256836 ] | [0.11930102 0.0854004 0.83289784 0.12597657] | 1H NMR | 400 MHz | CDCl3 | 13.69 (s, 1H), 4.28 (d, J = 1.1 Hz, 2H), 2.63 (qt, J = 7.6, 1.1 Hz, 2H), 1.50 (s, 8H), 1.11 (t, J = 7.6 Hz, 3H) | null | [('s', [], '1H', 13.69, 13.69), ('d', ['1.1Hz'], '2H', 4.28, 4.28), ('qt', ['7.6Hz', '1.1Hz'], '2H', 2.63, 2.63), ('s', [], '8H', 1.5, 1.5), ('t', ['7.6Hz'], '3H', 1.11, 1.11)] | 17 | 5 | 16 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=C(CC)CN1C(=O)OC(C)(C)C | 13 | 13 | [0.11888677 0.08701172 0.24647259 0.1256836 ] | [0.11930102 0.0854004 0.83289784 0.12597657] | 13C NMR | 101 MHz | CDCl3 | 158.3, 154.5, 144.0, 133.1, 83.7, 57.0, 28.4, 19.3, 12.3 | null | [(158.3, None, None), (154.5, None, None), (144.0, None, None), (133.1, None, None), (83.7, None, None), (57.0, None, None), (28.4, None, None), (19.3, None, None), (12.3, None, None)] | 11 | 9 | 9 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=C(C(C)C)CN1C(=O)OC(C)(C)C | 13 | 13 | [0.11792022 0.34179691 0.24550602 0.39257816] | [0.11488246 0.40039066 0.87929265 0.61835942] | 1H NMR | 400 MHz | CDCl3 | 13.74 (s, 1H), 3.33-3.18 (m, 1H), 4.26 (s, 2H), 1.50 (s, 9H), 1.13 (d, J = 7.0 Hz, 6H) | null | [('s', [], '1H', 13.74, 13.74), ('m', [], '1H', 3.33, 3.18), ('s', [], '2H', 4.26, 4.26), ('s', [], '9H', 1.5, 1.5), ('d', ['7.0Hz'], '6H', 1.13, 1.13)] | 19 | 5 | 19 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=C(C(C)C)CN1C(=O)OC(C)(C)C | 13 | 13 | [0.11792022 0.34179691 0.24550602 0.39257816] | [0.11488246 0.40039066 0.87929265 0.61835942] | 13C NMR | 101 MHz | CDCl3 | 158.0, 154.4, 148.1, 131.8, 83.6, 55.2, 28.3, 25.5, 21.2 | null | [(158.0, None, None), (154.4, None, None), (148.1, None, None), (131.8, None, None), (83.6, None, None), (55.2, None, None), (28.3, None, None), (25.5, None, None), (21.2, None, None)] | 12 | 9 | 9 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(CCC2OCCCO2)CN1C(=O)OC(C)(C)C | 14 | 14 | [0.1187487 0.08691407 0.30156646 0.1576172 ] | [0.2745028 0.08544923 0.86769392 0.11845704] | 1H NMR | 400 MHz | CDCl3 | 4.55 (t, J = 5.0 Hz, 1H), 4.27 (d, J = 1.1 Hz, 2H), 4.09 (ddt, J = 10.4, 5.0, 1.4 Hz, 2H), 3.80-3.70 (m, 2H), 2.75-2.68 (m, 2H), 2.13-1.98 (m, 2H), 1.78 (td, J = 7.6, 5.0 Hz, 2H), 1.50 (s, 9H) | null | [('t', ['5.0Hz'], '1H', 4.55, 4.55), ('d', ['1.1Hz'], '2H', 4.27, 4.27), ('ddt', ['10.4Hz', '5.0Hz', '1.4Hz'], '2H', 4.09, 4.09), ('m', [], '2H', 3.8, 3.7), ('m', [], '2H', 2.75, 2.68), ('m', [], '2H', 2.13, 1.98), ('td', ['7.6Hz', '5.0Hz'], '2H', 1.78, 1.78), ('s', [], '9H', 1.5, 1.5)] | 23 | 8 | 22 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(CCCCO)CN1C(=O)OC(C)(C)C | 14 | 14 | [0.1201295 0.3621094 0.32283075 0.41445314] | [0.33691491 0.3603516 0.87929265 0.39355472] | 1H NMR | 400 MHz | CDCl3 | 4.28 (d, J = 1.1 Hz, 2H), 3.65 (td, J = 6.0, 5.0, 2.8 Hz, 2H), 2.66-2.59 (m, 2H), 1.59 (qd, J = 4.8, 1.6 Hz, 4H), 1.49 (s, 9H) | null | [('d', ['1.1Hz'], '2H', 4.28, 4.28), ('td', ['6.0Hz', '5.0Hz', '2.8Hz'], '2H', 3.65, 3.65), ('m', [], '2H', 2.66, 2.59), ('qd', ['4.8Hz', '1.6Hz'], '4H', 1.59, 1.59), ('s', [], '9H', 1.49, 1.49)] | 21 | 8 | 19 |
10.1021_acs.orglett.0c03131 | C1(C(=O)O)=C(CCCCO)CN1C(=O)OC(C)(C)C | 14 | 14 | [0.1201295 0.3621094 0.32283075 0.41445314] | [0.33691491 0.3603516 0.87929265 0.39355472] | 13C NMR | 100 MHz | CDCl3 | 158.4, 154.4, 142.4, 133.9, 83.8, 62.3, 57.4, 32.1, 28.3, 25.4, 24.3 | null | [(158.4, None, None), (154.4, None, None), (142.4, None, None), (133.9, None, None), (83.8, None, None), (62.3, None, None), (57.4, None, None), (32.1, None, None), (28.3, None, None), (25.4, None, None), (24.3, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=CCN1C(=O)OC(C)(C)C | 14 | 14 | [0.12040566 0.61484381 0.22893644 0.65468751] | [0.11653942 0.67421876 0.88094957 0.85156257] | 1H NMR | 400 MHz | CDCl3 | 12.72 (s, 1H), 4.25-4.14 (m, 2H), 3.26 (dd, J = 7.2, 3.4 Hz, 1H), 1.50 (s, 9H) | null | [('s', [], '1H', 12.72, 12.72), ('m', [], '2H', 4.25, 4.14), ('dd', ['7.2Hz', '3.4Hz'], '1H', 3.26, 3.26), ('s', [], '9H', 1.5, 1.5)] | 13 | 4 | 13 |
10.1021_acs.orglett.0c03131 | C(=O)(O)C1=CCN1C(=O)OC(C)(C)C | 14 | 14 | [0.12040566 0.61484381 0.22893644 0.65468751] | [0.11653942 0.67421876 0.88094957 0.85156257] | 13C NMR | 101 MHz | CDCl3 | 167.4, 158.0, 84.8, 75.5, 52.8, 38.2, 28.2 | null | [(167.4, None, None), (158.0, None, None), (84.8, None, None), (75.5, None, None), (52.8, None, None), (38.2, None, None), (28.2, None, None)] | 9 | 7 | 7 |
10.1002_anie.201007307 | C=C(CO)c1ccc(C(C)(C)C)cc1 | 2 | 2 | [0.15284467 0.16875001 0.31978534 0.23906251] | [0.15035715 0.25585939 0.84907565 0.34101563] | 1H NMR | 400MHz | CDCl3 | 1.35 (s, 9H), 1.88 (bs, 1H), 4.55 (s, 2H), 5.33 (s, 1H), 5.48 (s, 1H), 7.39-7.44 (m, 4H) | null | [('s', [], '9H', 1.35, 1.35), ('brs', [], '1H', 1.88, 1.88), ('s', [], '2H', 4.55, 4.55), ('s', [], '1H', 5.33, 5.33), ('s', [], '1H', 5.48, 5.48), ('m', [], '4H', 7.44, 7.39)] | 18 | 6 | 18 |
10.1002_anie.201007307 | C=C(CO)c1ccc(C(C)(C)C)cc1 | 2 | 2 | [0.15284467 0.16875001 0.31978534 0.23906251] | [0.15035715 0.25585939 0.84907565 0.34101563] | 13C NMR | 100MHz | CDCl3 | 31.3, 34.5, 65.0, 111.9, 125.4, 125.7, 135.5, 147.0, 151.0 | null | [(31.3, None, None), (34.5, None, None), (65.0, None, None), (111.9, None, None), (125.4, None, None), (125.7, None, None), (135.5, None, None), (147.0, None, None), (151.0, None, None)] | 13 | 9 | 9 |
10.1002_anie.201007307 | O(CC(=C)c1ccc(C(C)(C)C)cc1)C(OC)=O | 2 | 2 | [0.15284467 0.39179688 0.36290247 0.46210938] | [0.1486988 0.48164067 0.84962845 0.63007817] | 1H NMR | 400MHz | CDCl3 | 1.34 (s, 9H), 3.81 (s, 3H), 5.05 (s, 2H), 5.39 (s, 1H), 5.58 (s, 1H), 7.40 (s, 4H) | null | [('s', [], '9H', 1.34, 1.34), ('s', [], '3H', 3.81, 3.81), ('s', [], '2H', 5.05, 5.05), ('s', [], '1H', 5.39, 5.39), ('s', [], '1H', 5.58, 5.58), ('s', [], '4H', 7.4, 7.4)] | 20 | 6 | 20 |
10.1002_anie.201007307 | C=C(COC(C)=O)c1ccc(C(C)(C)C)cc1 | 2 | 2 | [0.15312106 0.6738282 0.34604256 0.74570318] | [0.1486988 0.77148445 0.84907565 0.90000006] | 1H NMR | 400MHz | CDCl3 | 1.35 (s, 9H), 2.10 (s, 3H), 4.99 (s, 2H), 5.34 (m, 1H), 5.57 (s, 1H), 7.40 (s, 4H) | null | [('s', [], '9H', 1.35, 1.35), ('s', [], '3H', 2.1, 2.1), ('s', [], '2H', 4.99, 4.99), ('m', [], '1H', 5.34, 5.34), ('s', [], '1H', 5.57, 5.57), ('s', [], '4H', 7.4, 7.4)] | 20 | 6 | 20 |
10.1002_anie.201007307 | C=C(COC(C)=O)c1ccc(C(C)(C)C)cc1 | 2 | 2 | [0.15312106 0.6738282 0.34604256 0.74570318] | [0.1486988 0.77148445 0.84907565 0.90000006] | 13C NMR | 100MHz | CDCl3 | 21.0, 31.3, 34.5, 65.8, 114.5, 125.4, 125.6, 135.0, 142.0, 151.1, 170.8 | null | [(21.0, None, None), (31.3, None, None), (34.5, None, None), (65.8, None, None), (114.5, None, None), (125.4, None, None), (125.6, None, None), (135.0, None, None), (142.0, None, None), (151.1, None, None), (170.8, None, None)] | 15 | 11 | 11 |
10.1002_anie.201007307 | C=C(COC(=O)C(F)(F)F)c1ccc(C(C)(C)C)cc1 | 3 | 3 | [0.15284467 0.16953125 0.36843031 0.24140626] | [0.14925159 0.26093751 0.84907565 0.44062501] | 1H NMR | 400MHz | CD2Cl2 | 1.37 (s, 9H), 5.28 (s, 2H), 5.46 (s, 1H), 5.70 (s, 1H), 7.42 (dm, J = 9Hz, 2H), 7.46 (dm, J = 9Hz, 2H) | null | [('s', [], '9H', 1.37, 1.37), ('s', [], '2H', 5.28, 5.28), ('s', [], '1H', 5.46, 5.46), ('s', [], '1H', 5.7, 5.7), ('m', ['9Hz'], '2H', 7.42, 7.42), ('m', ['9Hz'], '2H', 7.46, 7.46)] | 17 | 5 | 17 |
10.1002_anie.201007307 | C=C(COC(=O)C(F)(F)F)c1ccc(C(C)(C)C)cc1 | 3 | 3 | [0.15284467 0.16953125 0.36843031 0.24140626] | [0.14925159 0.26093751 0.84907565 0.44062501] | 13C NMR | 101MHz | CD2Cl2 | 31.3, 34.9, 69.5, 115.2 (q, J = 285Hz), 116.7, 125.9, 126.2, 134.5, 140.7, 152.1, 157.7 (q, J = 42Hz) | null | [(31.3, None, None), (34.9, None, None), (69.5, None, None), (115.2, 'q', 285.0), (116.7, None, None), (125.9, None, None), (126.2, None, None), (134.5, None, None), (140.7, None, None), (152.1, None, None), (157.7, 'q', 42.0)] | 15 | 11 | 11 |
10.1002_anie.201007307 | C=C(COC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 | 3 | 3 | [0.15312106 0.49140629 0.38750133 0.57109378] | [0.14925159 0.59101567 0.85018126 0.76992189] | 1H NMR | 400MHz | CDCl3 | 1.35 (s, 9H), 5.24 (s, 2H), 5.45 (s, 1H), 5.63 (s, 1H), 7.40-7.49 (m, 6H), 7.57 (dd, J = 7, 1Hz, 1H), 8.08 (dm, J = 8Hz, 2H) | null | [('s', [], '9H', 1.35, 1.35), ('s', [], '2H', 5.24, 5.24), ('s', [], '1H', 5.45, 5.45), ('s', [], '1H', 5.63, 5.63), ('m', [], '6H', 7.49, 7.4), ('dd', ['7Hz', '1Hz'], '1H', 7.57, 7.57), ('m', ['8Hz'], '2H', 8.08, 8.08)] | 22 | 8 | 22 |
10.1002_anie.201007307 | C=C(COC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 | 3 | 3 | [0.15312106 0.49140629 0.38750133 0.57109378] | [0.14925159 0.59101567 0.85018126 0.76992189] | 13C NMR | 101MHz | CDCl3 | 31.3, 34.6, 66.2, 114.5, 125.4, 125.6, 128.4, 129.7, 130.1, 133.0, 135.1, 142.1, 151.2, 166.3 | null | [(31.3, None, None), (34.6, None, None), (66.2, None, None), (114.5, None, None), (125.4, None, None), (125.6, None, None), (128.4, None, None), (129.7, None, None), (130.1, None, None), (133.0, None, None), (135.1, None, None), (142.1, None, None), (151.2, None, None), (166.3, None, None)] | 20 | 14 | 14 |
10.1002_anie.201007307 | C=C(CO)c1ccc(-c2ccccc2)cc1 | 4 | 4 | [0.15422663 0.23710939 0.31508669 0.29492189] | [0.15146272 0.3125 0.84907565 0.41406254] | 1H NMR | 400MHz | CDCl3 | 4.61 (s, 2H), 5.40 (d, J = 1Hz, 1H), 5.56 (s, 1H), 7.35-7.40 (m, 1H), 7.44-7.49 (m, 2H), 7.54-7.58 (m, 2H), 7.59-7.65 (m, 4H) | null | [('s', [], '2H', 4.61, 4.61), ('d', ['1Hz'], '1H', 5.4, 5.4), ('s', [], '1H', 5.56, 5.56), ('m', [], '1H', 7.4, 7.35), ('m', [], '2H', 7.49, 7.44), ('m', [], '2H', 7.58, 7.54), ('m', [], '4H', 7.65, 7.59)] | 14 | 8 | 13 |
10.1002_anie.201007307 | O=[N+]([O-])c1ccc(C(OCC(c2ccc(-c3ccccc3)cc2)=C)=O)cc1 | 4 | 4 | [0.15422663 0.46484379 0.42564341 0.53359376] | [0.15090994 0.55156253 0.84907565 0.65312503] | 1H NMR | 400MHz | CDCl3 | 5.33 (s, 2H), 5.52 (s, 1H), 5.73 (s, 1H), 7.35-7.40 (m, 1H), 7.44-7.49 (m, 2H), 7.56-7.66 (m, 6H), 8.18-8.30 (m, 4H) | null | [('s', [], '2H', 5.33, 5.33), ('s', [], '1H', 5.52, 5.52), ('s', [], '1H', 5.73, 5.73), ('m', [], '1H', 7.4, 7.35), ('m', [], '2H', 7.49, 7.44), ('m', [], '6H', 7.66, 7.56), ('m', [], '4H', 8.3, 8.18)] | 17 | 9 | 17 |
10.1002_anie.201007307 | C=C(CO)c1ccc(OC)cc1 | 4 | 4 | [0.15477942 0.70351564 0.32973543 0.76132818] | [0.15146272 0.78046879 0.85018126 0.86171876] | 1H NMR | 400MHz | CDCl3 | 3.27 (s, 3H), 4.53 (s, 2H), 5.31 (d, J = 1Hz, 1H), 5.44 (s, 1H), 6.94 (d, J = 8Hz, 2H), 7.44 (d, J = 6Hz, 2H) | null | [('s', [], '3H', 3.27, 3.27), ('s', [], '2H', 4.53, 4.53), ('d', ['1Hz'], '1H', 5.31, 5.31), ('s', [], '1H', 5.44, 5.44), ('d', ['8Hz'], '2H', 6.94, 6.94), ('d', ['6Hz'], '2H', 7.44, 7.44)] | 12 | 6 | 11 |
10.1002_anie.201007307 | C=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1 | 5 | 5 | [0.1554704 0.12109376 0.44388525 0.19218751] | [0.15146272 0.2107422 0.84797009 0.29589846] | 1H NMR | 500MHz | CDCl3 | 3.88 (s, 3H), 5.31 (s, 2H), 5.43 (s, 1H), 5.62 (s, 1H), 6.95 (d, J = 9Hz, 2H), 7.48 (d, J = 9Hz, 2H), 8.20-8.35 (m, 4H) | null | [('s', [], '3H', 3.88, 3.88), ('s', [], '2H', 5.31, 5.31), ('s', [], '1H', 5.43, 5.43), ('s', [], '1H', 5.62, 5.62), ('d', ['9Hz'], '2H', 6.95, 6.95), ('d', ['9Hz'], '2H', 7.48, 7.48), ('m', [], '4H', 8.35, 8.2)] | 15 | 7 | 15 |
10.1002_anie.201007307 | C=C(C(=O)OC)c1cc(OC)c(OC)cc1Br | 5 | 5 | [0.15477942 0.34570316 0.34079113 0.40468751] | [0.14925159 0.42578129 0.85018126 0.58984379] | 1H NMR | 250MHz | CDCl3 | 3.80 (s, 3H), 3.88 (s, 3H), 3.90 (s, 3H), 5.77 (d, J = 1Hz, 1H), 6.51 (d, J = 1Hz, 1H), 6.77 (s, 1H), 7.05 (s, 1H) | null | [('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.9, 3.9), ('d', ['1Hz'], '1H', 5.77, 5.77), ('d', ['1Hz'], '1H', 6.51, 6.51), ('s', [], '1H', 6.77, 6.77), ('s', [], '1H', 7.05, 7.05)] | 13 | 6 | 13 |
10.1002_anie.201007307 | C=C(CO)c1cc(OC)c(OC)cc1Br | 5 | 5 | [0.15477942 0.64140628 0.33001183 0.69921882] | [0.14925159 0.71953128 0.84907565 0.88515626] | 1H NMR | 400MHz | CDCl3 | 3.80 (s, 3H), 3.81 (s, 3H), 4.32 (s, 2H), 5.08 (s, 1H), 5.47 (s, 1H), 6.68 (s, 1H), 6.97 (s, 1H) | null | [('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 3.81, 3.81), ('s', [], '2H', 4.32, 4.32), ('s', [], '1H', 5.08, 5.08), ('s', [], '1H', 5.47, 5.47), ('s', [], '1H', 6.68, 6.68), ('s', [], '1H', 6.97, 6.97)] | 13 | 7 | 12 |
10.1002_anie.201007307 | C=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1cc(OC)c(OC)cc1Br | 6 | 6 | [0.15464122 0.13789063 0.4433325 0.20859375] | [0.15090994 0.22656252 0.84907565 0.32929688] | 1H NMR | 400MHz | CDCl3 | 3.84 (s, 3H), 3.88 (s, 3H), 5.15 (s, 2H), 5.30 (s, 1H), 5.61 (s, 1H), 6.75 (s, 1H), 7.05 (s, 1H), 8.14-8.29 (m, 4H) | null | [('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.88, 3.88), ('s', [], '2H', 5.15, 5.15), ('s', [], '1H', 5.3, 5.3), ('s', [], '1H', 5.61, 5.61), ('s', [], '1H', 6.75, 6.75), ('s', [], '1H', 7.05, 7.05), ('m', [], '4H', 8.29, 8.14)] | 16 | 8 | 16 |
10.1002_anie.201007307 | C=C(CO)c1ccccc1 | 6 | 6 | [0.15422663 0.37968753 0.27970853 0.43281251] | [0.15090994 0.45039063 0.8485229 0.5183594 ] | 1H NMR | 400MHz | CDCl3 | 2.11 (t, J = 6, 1H), 4.54 (d, J = 5, 2H), 5.36-5.38 (m, 1H), 5.49 (d, J = 1Hz, 1H), 7.30-7.40 (m, 3H), 7.45-7.50 (m, 2H) | null | [('t', "['6Hz']", '1H', 2.11, 2.11), ('d', "['5Hz']", '2H', 4.54, 4.54), ('m', [], '1H', 5.38, 5.36), ('d', ['1Hz'], '1H', 5.49, 5.49), ('m', [], '3H', 7.4, 7.3), ('m', [], '2H', 7.5, 7.45)] | 10 | 6 | 10 |
10.1002_anie.201007307 | [N+](c1ccc(C(=O)OCC(=C)c2ccccc2)cc1)(=O)[O-] | 6 | 6 | [0.15422663 0.58671878 0.39302917 0.65390631] | [0.15090994 0.67187507 0.8485229 0.75703129] | 1H NMR | 400MHz | CDCl3 | 5.29 (s, 2H), 5.49 (s, 1H), 5.66 (s, 1H), 7.31-7.42 (m, 3H), 7.48-7.52 (m, 2H), 8.17-8.29 (m, 4H) | null | [('s', [], '2H', 5.29, 5.29), ('s', [], '1H', 5.49, 5.49), ('s', [], '1H', 5.66, 5.66), ('m', [], '3H', 7.42, 7.31), ('m', [], '2H', 7.52, 7.48), ('m', [], '4H', 8.29, 8.17)] | 13 | 7 | 13 |
10.1002_anie.201007307 | [N+](c1ccc(C(=O)OC/C=C/c2ccccc2)cc1)(=O)[O-] | 6 | 7 | [0.15367385 0.80937503 0.41403496 0.87500007] | [0.15146272 0.08623047 0.84907565 0.18583985] | 1H NMR | 250MHz | CDCl3 | 5.07 (dd, J = 1, 7Hz, 2H), 6.44 (dt, J = 7, 16Hz, 1H), 6.82 (d, J = 16Hz, 1H), 7.28-7.50 (m, 5H), 8.25-8.36 (m, 4H) | null | [('dd', ['1Hz', '7Hz'], '2H', 5.07, 5.07), ('dt', ['7Hz', '16Hz'], '1H', 6.44, 6.44), ('d', ['16Hz'], '1H', 6.82, 6.82), ('m', [], '5H', 7.5, 7.28), ('m', [], '4H', 8.36, 8.25)] | 13 | 8 | 13 |
10.1002_anie.201007307 | [N+](c1ccc(C(=O)OC/C=C/c2ccc(OC)cc2)cc1)(=O)[O-] | 7 | 7 | [0.15477942 0.23945313 0.46544384 0.30507814] | [0.14980437 0.32500003 0.85018126 0.47382817] | 1H NMR | 500MHz | CD2Cl2 | 3.86 (s, 3H), 5.05 (d, J = 7Hz, 2H), 6.32 (dt, J = 7, 16Hz, 1H), 6.76 (d, J = 16Hz, 1H), 6.92 (d, J = 8Hz, 2H), 7.40 (d, J = 9Hz, 2H), 8.26-8.34 (m, 4H) | null | [('s', [], '3H', 3.86, 3.86), ('d', ['7Hz'], '2H', 5.05, 5.05), ('dt', ['7Hz', '16Hz'], '1H', 6.32, 6.32), ('d', ['16Hz'], '1H', 6.76, 6.76), ('d', ['8Hz'], '2H', 6.92, 6.92), ('d', ['9Hz'], '2H', 7.4, 7.4), ('m', [], '4H', 8.34, 8.26)] | 15 | 8 | 15 |
10.1002_anie.201007307 | C(C)OC(/C=C/C1C=C2C(C=C(C=C2)OC)=CC=1)=O | 7 | 7 | [0.15367385 0.52421878 0.38639578 0.58515629] | [0.14925159 0.60546879 0.84907565 0.77109381] | 1H NMR | 400MHz | CDCl3 | 1.37 (t, J = 8Hz, 3H), 3.92 (s, 3H), 4.30 (q, J = 8Hz, 2H), 6.50 (d, J = 16Hz, 1H), 7.11 (d, J = 2Hz, 1H), 7.16 (dd, J = 2, 9Hz, 1H), 7.62 (dd, J = 1, 9Hz, 1H), 7.70 (d, J = 9Hz, 1H), 7.73 (d, J = 9Hz, 1H), 7.79-7.84 (m, 2H) | null | [('t', ['8Hz'], '3H', 1.37, 1.37), ('s', [], '3H', 3.92, 3.92), ('q', ['8Hz'], '2H', 4.3, 4.3), ('d', ['16Hz'], '1H', 6.5, 6.5), ('d', ['2Hz'], '1H', 7.11, 7.11), ('dd', ['2Hz', '9Hz'], '1H', 7.16, 7.16), ('dd', ['1Hz', '9Hz'], '1H', 7.62, 7.62), ('d', ['9Hz'], '1H', 7.7, 7.7), ('d', ['9Hz'], '1H', 7.73, 7.73), ('m', [... | 16 | 11 | 16 |
10.1002_anie.201007307 | COc1ccc2cc(/C=C/CO)ccc2c1 | 7 | 8 | [0.15367385 0.82187506 0.38142072 0.86562501] | [0.14925159 0.08769531 0.85018126 0.28593751] | 1H NMR | 400MHz | CDCl3 | 3.93 (s, 3H), 4.37 (d, J = 4Hz, 2H), 6.45 (dt, J = 16, 4Hz, 1H), 6.75 (d, J = 16Hz, 1H), 7.10-7.17 (m, 2H), 7.57 (dd, J = 8, 4, 1H), 7.66-7.72 (m, 3H) | null | [('s', [], '3H', 3.93, 3.93), ('d', ['4Hz'], '2H', 4.37, 4.37), ('dt', ['16Hz', '4Hz'], '1H', 6.45, 6.45), ('d', ['16Hz'], '1H', 6.75, 6.75), ('m', [], '2H', 7.17, 7.1), ('dd', "['8Hz', '4Hz']", '1H', 7.57, 7.57), ('m', [], '3H', 7.72, 7.66)] | 14 | 11 | 13 |
10.1002_anie.201007307 | [N+](c1ccc(C(=O)OC/C=C/c2ccc3cc(OC)ccc3c2)cc1)(=O)[O-] | 8 | 8 | [0.15381204 0.33671878 0.49529414 0.40039066] | [0.15090994 0.41875003 0.85018126 0.53593753] | 1H NMR | 400MHz | CDCl3 | 3.93 (s, 3H), 5.08 (d, J = 8Hz, 2H), 6.48 (dt, J = 16, 8Hz, 1H), 6.90 (d, J = 16Hz, 1H), 7.12-7.18 (m, 2H), 7.60 (dd, J = 8, 1, 1H), 7.68-7.74 (m, 3H), 8.25-8.33 (m, 4H) | null | [('s', [], '3H', 3.93, 3.93), ('d', ['8Hz'], '2H', 5.08, 5.08), ('dt', ['16Hz', '8Hz'], '1H', 6.48, 6.48), ('d', ['16Hz'], '1H', 6.9, 6.9), ('m', [], '2H', 7.18, 7.12), ('dd', "['8Hz', '1Hz']", '1H', 7.6, 7.6), ('m', [], '3H', 7.74, 7.68), ('m', [], '4H', 8.33, 8.25)] | 17 | 12 | 17 |
10.1002_anie.201007307 | [N+](c1ccc(C(=O)OC/C=C/c2ccc(Br)cc2)cc1)(=O)[O-] | 8 | 8 | [0.15367385 0.78945314 0.44775473 0.85468754] | [0.14980437 0.87578128 0.84907565 0.90546879] | 1H NMR | 400MHz | CDCl3 | 5.04 (dd, J = 1, 7 Hz, 2H), 6.40 (dt, J = 7, 16Hz, 1H), 6.70 (d, J = 16Hz, 1H), 7.29 (d, J = 8Hz, 2H), 7.47 (d, J = 8Hz, 2H), 8.24-8.32 (m, 4H) | null | [('dd', ['1Hz', '7Hz'], '2H', 5.04, 5.04), ('dt', ['7Hz', '16Hz'], '1H', 6.4, 6.4), ('d', ['16Hz'], '1H', 6.7, 6.7), ('d', ['8Hz'], '2H', 7.29, 7.29), ('d', ['8Hz'], '2H', 7.47, 7.47), ('m', [], '4H', 8.32, 8.24)] | 12 | 7 | 12 |
10.1002_anie.201007307 | O=C(OC/C=C/c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1 | 9 | 9 | [0.1553322 0.25546877 0.4588104 0.32109378] | [0.15146272 0.33945315 0.84907565 0.4402344 ] | 1H NMR | 500MHz | CDCl3 | 5.11 (d, J = 6Hz, 2H), 6.56 (dt, J = 6, 16Hz, 1H), 6.84 (d, J = 16Hz, 1H), 7.54-7.64 (m, 4H), 8.26-8.35 (m, 4H) | null | [('d', ['6Hz'], '2H', 5.11, 5.11), ('dt', ['6Hz', '16Hz'], '1H', 6.56, 6.56), ('d', ['16Hz'], '1H', 6.84, 6.84), ('m', [], '4H', 7.64, 7.54), ('m', [], '4H', 8.35, 8.26)] | 12 | 7 | 12 |
10.1002_anie.201007307 | O=C(OC/C=C/c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1 | 9 | 9 | [0.1553322 0.25546877 0.4588104 0.32109378] | [0.15146272 0.33945315 0.84907565 0.4402344 ] | 13C NMR | 125 MHz | CDCl3 | 65.9, 123.5, 124.0 (q, J = 272Hz), 125.2, 125.5 (q, J = 4Hz), 126.8, 129.9 (q, J = 32Hz), 130.7, 133.2, 135.3, 139.4, 150.5, 164.3 | null | [(65.9, None, None), (123.5, None, None), (124.0, 'q', 272.0), (125.2, None, None), (125.5, 'q', 4.0), (126.8, None, None), (129.9, 'q', 32.0), (130.7, None, None), (133.2, None, None), (135.3, None, None), (139.4, None, None), (150.5, None, None), (164.3, None, None)] | 17 | 13 | 13 |
10.1002_anie.201007307 | CCOC(=O)/C=C/c1c(C)cc(C)cc1C | 9 | 9 | [0.15505581 0.49140629 0.34383142 0.55390629] | [0.15035715 0.57382815 0.85018126 0.70273443] | 1H NMR | 400MHz | CDCl3 | 1.39 (t, J = 8Hz, 3H), 2.31 (s, 3H), 2.36 (s, 6H), 4.31 (q, J = 8Hz, 2H), 6.09 (d, J = 16Hz, 1H), 6.91 (s, 2H), 7.89 (d, J = 16Hz, 1H) | null | [('t', ['8Hz'], '3H', 1.39, 1.39), ('s', [], '3H', 2.31, 2.31), ('s', [], '6H', 2.36, 2.36), ('q', ['8Hz'], '2H', 4.31, 4.31), ('d', ['16Hz'], '1H', 6.09, 6.09), ('s', [], '2H', 6.91, 6.91), ('d', ['16Hz'], '1H', 7.89, 7.89)] | 18 | 7 | 18 |
10.1002_anie.201007307 | C/C(=C\c1ccccc1)COC(=O)c1ccc([N+](=O)[O-])cc1 | 11 | 11 | [0.15395024 0.22070314 0.41044186 0.28476565] | [0.15035715 0.30292971 0.84907565 0.38808595] | 1H NMR | 400MHz | CDCl3 | 2.01 (s, 3H), 4.96 (s, 2H), 6.66 (s, 1H), 7.25-7.39 (m, 5H), 8.26-8.33 (m, 4H) | null | [('s', [], '3H', 2.01, 2.01), ('s', [], '2H', 4.96, 4.96), ('s', [], '1H', 6.66, 6.66), ('m', [], '5H', 7.39, 7.25), ('m', [], '4H', 8.33, 8.26)] | 15 | 8 | 15 |
10.1002_anie.201007307 | [N+](c1ccc(C(=O)OC(C)/C=C/c2ccccc2)cc1)(=O)[O-] | 11 | 11 | [0.15395024 0.43867188 0.39054165 0.52070317] | [0.15146272 0.53906254 0.85018126 0.640625 ] | 1H NMR | 400MHz | CDCl3 | 1.60 (d, J = 6Hz, 3H), 5.83 (q, J = 6Hz, 1H), 6.32 (dd, J = 16, 7Hz, 1H), 6.74 (d, J = 16Hz, 1H), 7.24-7.44 (m, 5H), 8.23-8.34 (m, 4H) | null | [('d', ['6Hz'], '3H', 1.6, 1.6), ('q', ['6Hz'], '1H', 5.83, 5.83), ('dd', ['16Hz', '7Hz'], '1H', 6.32, 6.32), ('d', ['16Hz'], '1H', 6.74, 6.74), ('m', [], '5H', 7.44, 7.24), ('m', [], '4H', 8.34, 8.23)] | 15 | 9 | 15 |
10.1002_anie.201007307 | C=C(CF)c1ccc(C(C)(C)C)cc1 | 11 | 11 | [0.15284467 0.69101568 0.30955885 0.76210939] | [0.15035715 0.77968751 0.85018126 0.88125001] | 1H NMR | 500MHz | CD2Cl2 | 1.41 (s, 9H), 5.31 (dd, J = 1, 47Hz, 2H), 5.45-5.47 (m, 1H), 5.67 (s, 1H), 7.47 (s, 4H) | null | [('s', [], '9H', 1.41, 1.41), ('dd', ['1Hz', '47Hz'], '2H', 5.31, 5.31), ('m', [], '1H', 5.47, 5.45), ('s', [], '1H', 5.67, 5.67), ('s', [], '4H', 7.47, 7.47)] | 17 | 5 | 17 |
10.1002_anie.201007307 | C=C(CF)c1ccc(-c2ccccc2)cc1 | 12 | 12 | [0.15505581 0.10332031 0.30209625 0.16191407] | [0.15090994 0.17929688 0.84962845 0.28125002] | 1H NMR | 400MHz | CD2Cl2 | 5.34 (d, J = 47Hz, 2H), 5.49-5.51 (m, 1H), 5.74 (s, 1H), 7.40-7.72 (m, 9H) | null | [('d', ['47Hz'], '2H', 5.34, 5.34), ('m', [], '1H', 5.51, 5.49), ('s', [], '1H', 5.74, 5.74), ('m', [], '9H', 7.72, 7.4)] | 13 | 7 | 13 |
10.1002_anie.201007307 | C=C(CF)c1ccc(OC)cc1 | 12 | 12 | [0.15450302 0.33027344 0.3172978 0.38964847] | [0.15090994 0.40742188 0.84962845 0.50820314] | 1H NMR | 400MHz | CDCl3 | 3.83 (s, 3H), 5.23 (dm, J = 47Hz, 2H), 5.33-5.35 (m, 1H), 5.53 (s, 1H), 6.9 (dm, J = 9Hz, 2H), 7.41 (dm, J = 9Hz, 2H) | null | [('s', [], '3H', 3.83, 3.83), ('m', ['47Hz'], '2H', 5.23, 5.23), ('m', [], '1H', 5.35, 5.33), ('s', [], '1H', 5.53, 5.53), ('m', ['9Hz'], '2H', 6.9, 6.9), ('m', ['9Hz'], '2H', 7.41, 7.41)] | 11 | 5 | 11 |
10.1002_anie.201007307 | C=C(CF)c1cc(OC)c(OC)cc1Br | 12 | 12 | [0.15477942 0.55859379 0.31702142 0.61796878] | [0.15146272 0.63593754 0.85018126 0.75078128] | 1H NMR | 400MHz | CD2Cl2 | 3.84 (s, 3H), 3.86 (s, 3H), 5.12 (d, J = 47Hz, 2H), 5.29 (s, 1H), 5.60 (s, 1H), 6.78 (s, 1H), 7.08 (s, 1H) | null | [('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.86, 3.86), ('d', ['47Hz'], '2H', 5.12, 5.12), ('s', [], '1H', 5.29, 5.29), ('s', [], '1H', 5.6, 5.6), ('s', [], '1H', 6.78, 6.78), ('s', [], '1H', 7.08, 7.08)] | 12 | 6 | 12 |
10.1002_anie.201007307 | C=C(CF)c1ccccc1 | 12 | 12 | [0.15367385 0.80468757 0.2672709 0.85781251] | [0.15090994 0.87734376 0.84797009 0.91015632] | 1H NMR | 400MHz | CD2Cl2 | 5.28 (dd, J = 1, 47Hz, 2H), 5.44-5.46 (m, 1H), 5.66 (s, 1H), 7.34-7.52 (m, 5H) | null | [('dd', ['1Hz', '47Hz'], '2H', 5.28, 5.28), ('m', [], '1H', 5.46, 5.44), ('s', [], '1H', 5.66, 5.66), ('m', [], '5H', 7.52, 7.34)] | 9 | 5 | 9 |
10.1002_anie.201007307 | COc1ccc2cc(/C=C/CF)ccc2c1 | 13 | 13 | [0.15367385 0.62343751 0.36870669 0.66718754] | [0.15035715 0.68437503 0.84907565 0.81718753] | 1H NMR | 400MHz | CDCl3 | 3.95 (s, 3H), 5.09 (dd, J = 44, 8Hz, 2H), 6.43-6.55 (m, 1H), 6.86 (dd, J = 16, 4Hz, 1H), 7.15-7.20 (m, 2H), 7.61-7.65 (m, 1H), 7.73-7.78 (m, 3H) | null | [('s', [], '3H', 3.95, 3.95), ('dd', ['44Hz', '8Hz'], '2H', 5.09, 5.09), ('m', [], '1H', 6.55, 6.43), ('dd', ['16Hz', '4Hz'], '1H', 6.86, 6.86), ('m', [], '2H', 7.2, 7.15), ('m', [], '1H', 7.65, 7.61), ('m', [], '3H', 7.78, 7.73)] | 13 | 10 | 13 |
10.1002_anie.201007307 | FC/C=C/c1ccc(C(F)(F)F)cc1 | 14 | 14 | [0.1553322 0.31640625 0.33056461 0.36406253] | [0.15035715 0.38300782 0.85128682 0.49531254] | 1H NMR | 500MHz | CD2Cl2 | 5.09 (ddd, J = 47, 6, 1Hz, 2H), 6.52 (ddt, J = 16, 14, 6Hz, 1H), 6.78 (dd, J = 16, 4Hz, 1H), 7.58 (d, J = 8Hz, 2H), 7.65 (d, J = 8Hz, 2H) | null | [('ddd', ['47Hz', '6Hz', '1Hz'], '2H', 5.09, 5.09), ('ddt', ['16Hz', '14Hz', '6Hz'], '1H', 6.52, 6.52), ('dd', ['16Hz', '4Hz'], '1H', 6.78, 6.78), ('d', ['8Hz'], '2H', 7.58, 7.58), ('d', ['8Hz'], '2H', 7.65, 7.65)] | 8 | 5 | 8 |
10.1002_anie.201007307 | FC/C=C/c1ccc(C(F)(F)F)cc1 | 14 | 14 | [0.1553322 0.31640625 0.33056461 0.36406253] | [0.15035715 0.38300782 0.85128682 0.49531254] | 19F NMR | 471MHz | CD2Cl2 | -213.9 (td, J = 47, 13Hz),-62.9 | null | [(-213.9, 'td', [47.0, 13.0]), (-62.9, None, None)] | 4 | 2 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.