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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCCc2ccc(Cl)cc21)S(=O)(=O)c1ccc(C)cc1 | 9 | 9 | [0.15658258 0.53593753 0.28582536 0.59453128] | [0.14415539 0.52890627 0.84891508 0.6894532 ] | 1H NMR | 600 MHz | CDCl3 | 7.74 (d, J = 8.2 Hz, 2H), 7.37 (d, J = 8.1 Hz, 2H), 7.21 (br, 1H), 6.92 (d, J = 8.0 Hz, 1H), 6.70 (d, J = 8.0 Hz, 1H), 6.30 (d, J = 1.7 Hz, 1H), 4.68 (d, J = 6.8 Hz, 2H), 3.69 (s, 2H), 3.25 (t, J = 5.6 Hz, 2H), 2.77 (t, J = 6.4 Hz, 2H), 2.45 (s, 3H), 2.04-2.00 (m, 2H) | null | [('d', ['8.2Hz'], '2H', 7.74, 7.74), ('d', ['8.1Hz'], '2H', 7.37, 7.37), ('br', [], '1H', 7.21, 7.21), ('d', ['8.0Hz'], '1H', 6.92, 6.92), ('d', ['8.0Hz'], '1H', 6.7, 6.7), ('d', ['1.7Hz'], '1H', 6.3, 6.3), ('d', ['6.8Hz'], '2H', 4.68, 4.68), ('s', [], '2H', 3.69, 3.69), ('t', ['5.6Hz'], '2H', 3.25, 3.25), ('t', ['6.4H... | 21 | 12 | 21 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCCc2ccc(Cl)cc21)S(=O)(=O)c1ccc(C)cc1 | 9 | 9 | [0.15658258 0.53593753 0.28582536 0.59453128] | [0.14415539 0.52890627 0.84891508 0.6894532 ] | 13C NMR | 151 MHz | CDCl3 | 169.5, 145.7, 145.6, 133.7, 132.8, 130.5, 130.1, 128.8, 121.8, 118.4, 111.6, 59.9, 56.7, 51.1, 27.1, 22.2, 21.8 | null | [(169.5, None, None), (145.7, None, None), (145.6, None, None), (133.7, None, None), (132.8, None, None), (130.5, None, None), (130.1, None, None), (128.8, None, None), (121.8, None, None), (118.4, None, None), (111.6, None, None), (59.9, None, None), (56.7, None, None), (51.1, None, None), (27.1, None, None), (22.2, N... | 19 | 17 | 17 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 | 9 | 9 | [0.15603027 0.71640631 0.2758836 0.76171882] | [0.29714789 0.7128907 0.84946742 0.78007815] | 1H NMR | 600 MHz | CDCl3 | 7.74 (t, J = 6.5 Hz, 1H), 7.64 (d, J = 8.1 Hz, 2H), 7.29 (d, J = 7.1 Hz, 2H), 7.21-7.17 (m, 2H), 7.02 (t, J = 7.4 Hz, 1H), 6.88 (d, J = 8.0 Hz, 1H), 4.72 (d, J = 6.9 Hz, 2H), 3.76 (s, 2H), 2.91-2.88 (m, 4H), 2.44 (s, 3H), 1.91-1.87 (m, 2H), 1.71-1.67 (m, 2H) | null | [('t', ['6.5Hz'], '1H', 7.74, 7.74), ('d', ['8.1Hz'], '2H', 7.64, 7.64), ('d', ['7.1Hz'], '2H', 7.29, 7.29), ('m', [], '2H', 7.21, 7.17), ('t', ['7.4Hz'], '1H', 7.02, 7.02), ('d', ['8.0Hz'], '1H', 6.88, 6.88), ('d', ['6.9Hz'], '2H', 4.72, 4.72), ('s', [], '2H', 3.76, 3.76), ('m', [], '4H', 2.91, 2.88), ('s', [], '3H', ... | 24 | 14 | 24 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 | 9 | 9 | [0.15603027 0.71640631 0.2758836 0.76171882] | [0.29714789 0.7128907 0.84946742 0.78007815] | 13C NMR | 151 MHz | CDCl3 | 170.1, 150.4, 145.4, 136.8, 133.9, 130.5, 129.9, 128.6, 127.1, 123.4, 117.9, 59.9, 58.7, 56.5, 35.0, 30.5, 25.5, 21.7 | null | [(170.1, None, None), (150.4, None, None), (145.4, None, None), (136.8, None, None), (133.9, None, None), (130.5, None, None), (129.9, None, None), (128.6, None, None), (127.1, None, None), (123.4, None, None), (117.9, None, None), (59.9, None, None), (58.7, None, None), (56.5, None, None), (35.0, None, None), (30.5, N... | 20 | 18 | 18 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCOCC1)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.15741106 0.46132814 0.29272935 0.50195316] | [0.14526003 0.45625001 0.84836274 0.58046876] | 1H NMR | 600 MHz | CDCl3 | 7.91 (t, J = 6.6 Hz, 1H), 7.77 (d, J = 8.2 Hz, 2H), 7.35 (d, J = 8.0 Hz, 2H), 4.72 (d, J = 7.0 Hz, 2H), 3.73 (t, J = 4.4 Hz, 4H), 2.93 (s, 2H), 2.49 (t, J = 4.5 Hz, 4H), 2.45 (s, 3H) | null | [('t', ['6.6Hz'], '1H', 7.91, 7.91), ('d', ['8.2Hz'], '2H', 7.77, 7.77), ('d', ['8.0Hz'], '2H', 7.35, 7.35), ('d', ['7.0Hz'], '2H', 4.72, 4.72), ('t', ['4.4Hz'], '4H', 3.73, 3.73), ('s', [], '2H', 2.93, 2.93), ('t', ['4.5Hz'], '4H', 2.49, 2.49), ('s', [], '3H', 2.45, 2.45)] | 20 | 8 | 20 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCOCC1)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.15741106 0.46132814 0.29272935 0.50195316] | [0.14526003 0.45625001 0.84836274 0.58046876] | 13C NMR | 151 MHz | CDCl3 | 169.6, 145.6, 134.1, 130.0, 128.6, 66.8, 61.5, 59.8, 53.8, 21.7 | null | [(169.6, None, None), (145.6, None, None), (134.1, None, None), (130.0, None, None), (128.6, None, None), (66.8, None, None), (61.5, None, None), (59.8, None, None), (53.8, None, None), (21.7, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCSCC1)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.15962033 0.60781255 0.29190087 0.6484375 ] | [0.14581235 0.60234378 0.84891508 0.72734378] | 1H NMR | 600 MHz | CDCl3 | 7.91 (t, J = 6.6 Hz, 1H), 7.77 (d, J = 8.2 Hz, 2H), 7.35 (d, J = 7.9 Hz, 2H), 4.72 (d, J = 7.0 Hz, 2H), 2.93 (s, 2H), 2.71-2.69 (m, 8H), 2.45 (s, 3H) | null | [('t', ['6.6Hz'], '1H', 7.91, 7.91), ('d', ['8.2Hz'], '2H', 7.77, 7.77), ('d', ['7.9Hz'], '2H', 7.35, 7.35), ('d', ['7.0Hz'], '2H', 4.72, 4.72), ('s', [], '2H', 2.93, 2.93), ('m', [], '8H', 2.71, 2.69), ('s', [], '3H', 2.45, 2.45)] | 20 | 8 | 20 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCSCC1)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.15962033 0.60781255 0.29190087 0.6484375 ] | [0.14581235 0.60234378 0.84891508 0.72734378] | 13C NMR | 151 MHz | CDCl3 | 169.9, 145.5, 134.1, 129.9, 128.6, 61.8, 59.8, 55.2, 27.9, 21.7 | null | [(169.9, None, None), (145.5, None, None), (134.1, None, None), (129.9, None, None), (128.6, None, None), (61.8, None, None), (59.8, None, None), (55.2, None, None), (27.9, None, None), (21.7, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCc2ccccc2C1)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.15603027 0.75390632 0.31979298 0.79609379] | [0.14691699 0.74882815 0.84836274 0.90859376] | 1H NMR | 600 MHz | CDCl3 | 8.02 (t, J = 6.3 Hz, 1H), 7.76 (d, J = 8.2 Hz, 2H), 7.31 (d, J = 8.1 Hz, 2H), 7.20-7.13 (m, 3H), 7.02 (d, J = 7.0 Hz, 1H), 4.70 (d, J = 7.0 Hz, 2H), 3.70 (s, 2H), 3.11 (s, 2H), 2.95 (t, J = 5.8 Hz, 2H), 2.78 (t, J = 5.9 Hz, 2H), 2.43 (s, 3H) | null | [('t', ['6.3Hz'], '1H', 8.02, 8.02), ('d', ['8.2Hz'], '2H', 7.76, 7.76), ('d', ['8.1Hz'], '2H', 7.31, 7.31), ('m', [], '3H', 7.2, 7.13), ('d', ['7.0Hz'], '1H', 7.02, 7.02), ('d', ['7.0Hz'], '2H', 4.7, 4.7), ('s', [], '2H', 3.7, 3.7), ('s', [], '2H', 3.11, 3.11), ('t', ['5.8Hz'], '2H', 2.95, 2.95), ('t', ['5.9Hz'], '2H'... | 22 | 13 | 22 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCc2ccccc2C1)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.15603027 0.75390632 0.31979298 0.79609379] | [0.14691699 0.74882815 0.84836274 0.90859376] | 13C NMR | 151 MHz | CDCl3 | 170.1, 145.4, 134.1, 133.6, 133.4, 130.0, 128.8, 128.7, 126.7, 126.4, 126.0, 60.8, 59.9, 56.0, 51.5, 29.1, 21.7 | null | [(170.1, None, None), (145.4, None, None), (134.1, None, None), (133.6, None, None), (133.4, None, None), (130.0, None, None), (128.8, None, None), (128.7, None, None), (126.7, None, None), (126.4, None, None), (126.0, None, None), (60.8, None, None), (59.9, None, None), (56.0, None, None), (51.5, None, None), (29.1, N... | 19 | 17 | 17 |
10.1021_acs.orglett.1c03910 | c1(N(C)CC(=O)NCS(=O)(=O)c2ccccc2)ccccc1 | 11 | 11 | [0.16182962 0.09628907 0.32863012 0.14882813] | [0.14802163 0.08950196 0.84946742 0.2513672 ] | 1H NMR | 600 MHz | CDCl3 | 7.84 (d, J = 7.9 Hz, 2H), 7.68 (t, J = 7.5 Hz, 1H), 7.55 (t, J = 7.6 Hz, 2H), 7.36 (t, J = 6.4 Hz, 1H), 7.28 (t, J = 7.7 Hz, 2H), 6.88 (t, J = 7.2 Hz, 1H), 6.67 (d, J = 8.1 Hz, 2H), 4.70 (d, J = 6.9 Hz, 2H), 3.74 (s, 2H), 2.98 (s, 3H) | null | [('d', ['7.9Hz'], '2H', 7.84, 7.84), ('t', ['7.5Hz'], '1H', 7.68, 7.68), ('t', ['7.6Hz'], '2H', 7.55, 7.55), ('t', ['6.4Hz'], '1H', 7.36, 7.36), ('t', ['7.7Hz'], '2H', 7.28, 7.28), ('t', ['7.2Hz'], '1H', 6.88, 6.88), ('d', ['8.1Hz'], '2H', 6.67, 6.67), ('d', ['6.9Hz'], '2H', 4.7, 4.7), ('s', [], '2H', 3.74, 3.74), ('s'... | 18 | 10 | 18 |
10.1021_acs.orglett.1c03910 | c1(N(C)CC(=O)NCS(=O)(=O)c2ccccc2)ccccc1 | 11 | 11 | [0.16182962 0.09628907 0.32863012 0.14882813] | [0.14802163 0.08950196 0.84946742 0.2513672 ] | 13C NMR | 151 MHz | CDCl3 | 170.3, 149.0, 136.8, 134.4, 129.5, 129.3, 128.8, 119.2, 113.4, 59.9, 58.5, 40.0 | null | [(170.3, None, None), (149.0, None, None), (136.8, None, None), (134.4, None, None), (129.5, None, None), (129.3, None, None), (128.8, None, None), (119.2, None, None), (113.4, None, None), (59.9, None, None), (58.5, None, None), (40.0, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.1c03910 | COc1ccc(S(=O)(=O)CNC(=O)CN(C)c2ccccc2)cc1 | 11 | 11 | [0.15464947 0.27539064 0.33636259 0.32695315] | [0.14802163 0.2730469 0.85057205 0.43398439] | 1H NMR | 600 MHz | CDCl3 | 7.75 (d, J = 8.8 Hz, 2H), 7.35 (t, J = 6.4 Hz, 1H), 7.28 (t, J = 7.9 Hz, 2H), 6.98 (d, J = 8.8 Hz, 2H), 6.88 (t, J = 7.3 Hz, 1H), 6.67 (d, J = 8.3 Hz, 2H), 4.68 (d, J = 6.9 Hz, 2H), 3.88 (s, 3H), 3.76 (s, 2H), 2.98 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 7.75, 7.75), ('t', ['6.4Hz'], '1H', 7.35, 7.35), ('t', ['7.9Hz'], '2H', 7.28, 7.28), ('d', ['8.8Hz'], '2H', 6.98, 6.98), ('t', ['7.3Hz'], '1H', 6.88, 6.88), ('d', ['8.3Hz'], '2H', 6.67, 6.67), ('d', ['6.9Hz'], '2H', 4.68, 4.68), ('s', [], '3H', 3.88, 3.88), ('s', [], '2H', 3.76, 3.76), ('s', [],... | 20 | 10 | 20 |
10.1021_acs.orglett.1c03910 | COc1ccc(S(=O)(=O)CNC(=O)CN(C)c2ccccc2)cc1 | 11 | 11 | [0.15464947 0.27539064 0.33636259 0.32695315] | [0.14802163 0.2730469 0.85057205 0.43398439] | 13C NMR | 151 MHz | CDCl3 | 170.4, 164.3, 149.0, 131.0, 129.4, 128.0, 119.2, 114.5, 113.4, 60.0, 58.4, 55.7, 40.0 | null | [(170.4, None, None), (164.3, None, None), (149.0, None, None), (131.0, None, None), (129.4, None, None), (128.0, None, None), (119.2, None, None), (114.5, None, None), (113.4, None, None), (60.0, None, None), (58.4, None, None), (55.7, None, None), (40.0, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.1c03910 | c1(N(C)CC(=O)NCS(=O)(=O)c2ccc(Cl)cc2)ccccc1 | 11 | 11 | [0.15741106 0.45898441 0.32669698 0.5105469 ] | [0.14802163 0.45546876 0.85001971 0.61796878] | 13C NMR | 151 MHz | CDCl3 | 170.4, 148.9, 141.3, 135.4, 130.3, 129.6, 129.5, 119.4, 113.5, 60.0, 58.4, 40.2 | null | [(170.4, None, None), (148.9, None, None), (141.3, None, None), (135.4, None, None), (130.3, None, None), (129.6, None, None), (129.5, None, None), (119.4, None, None), (113.5, None, None), (60.0, None, None), (58.4, None, None), (40.2, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.1c03910 | CN(CC(=O)NCS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 11 | 11 | [0.16127729 0.64375004 0.34022882 0.69531257] | [0.35873152 0.65625 0.84725811 0.70781253] | 1H NMR | 600 MHz | CDCl3 | 7.96 (d, J = 8.2 Hz, 2H), 7.79 (d, J = 8.3 Hz, 2H), 7.35 (t, J = 6.4 Hz, 1H), 7.31-7.28 (m, 2H), 6.91 (t, J = 7.3 Hz, 1H), 6.67 (d, J = 8.1 Hz, 2H), 4.75 (d, J = 6.9 Hz, 2H), 3.77 (s, 2H), 3.00 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.96, 7.96), ('d', ['8.3Hz'], '2H', 7.79, 7.79), ('t', ['6.4Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 7.31, 7.28), ('t', ['7.3Hz'], '1H', 6.91, 6.91), ('d', ['8.1Hz'], '2H', 6.67, 6.67), ('d', ['6.9Hz'], '2H', 4.75, 4.75), ('s', [], '2H', 3.77, 3.77), ('s', [], '3H', 3.0, 3.0)] | 17 | 9 | 17 |
10.1021_acs.orglett.1c03910 | CN(CC(=O)NCS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 11 | 11 | [0.16127729 0.64375004 0.34022882 0.69531257] | [0.35873152 0.65625 0.84725811 0.70781253] | 19F NMR | 565 MHz | CDCl3 | -63.22 | null | [(-63.22, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.1c03910 | C(=O)(CNC(=O)CN(C)c1ccccc1)OCC | 12 | 12 | [0.15713489 0.3919922 0.32835395 0.43906252] | [0.35265601 0.38203126 0.84946742 0.45156251] | 1H NMR | 600 MHz | CDCl3 | 7.27 (t, J = 7.4 Hz, 2H), 7.06 (br, 1H), 6.84 (t, J = 7.2 Hz, 1H), 6.77 (d, J = 7.9 Hz, 2H), 4.18 (q, J = 7.0 Hz, 2H), 4.05 (d, J = 5.4 Hz, 2H), 3.90 (s, 2H), 3.04 (s, 3H), 1.26 (t, J = 7.0 Hz, 3H) | null | [('t', ['7.4Hz'], '2H', 7.27, 7.27), ('br', [], '1H', 7.06, 7.06), ('t', ['7.2Hz'], '1H', 6.84, 6.84), ('d', ['7.9Hz'], '2H', 6.77, 6.77), ('q', ['7.0Hz'], '2H', 4.18, 4.18), ('d', ['5.4Hz'], '2H', 4.05, 4.05), ('s', [], '2H', 3.9, 3.9), ('s', [], '3H', 3.04, 3.04), ('t', ['7.0Hz'], '3H', 1.26, 1.26)] | 18 | 9 | 18 |
10.1021_acs.orglett.1c03910 | C(=O)(CNC(=O)CN(C)c1ccccc1)OCC | 12 | 12 | [0.15713489 0.3919922 0.32835395 0.43906252] | [0.35265601 0.38203126 0.84946742 0.45156251] | 13C NMR | 151 MHz | CDCl3 | 171.0, 169.5, 149.4, 129.4, 118.84, 113.4, 61.5, 58.8, 41.0, 39.7, 14.1 | null | [(171.0, None, None), (169.5, None, None), (149.4, None, None), (129.4, None, None), (118.84, None, None), (113.4, None, None), (61.5, None, None), (58.8, None, None), (41.0, None, None), (39.7, None, None), (14.1, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.1c03910 | C(NC(=O)Cn1ccc2ccccc21)S(=O)(=O)c1ccc(C)cc1 | 13 | 13 | [0.15741106 0.58984379 0.30819428 0.63046881] | [0.14691699 0.58437501 0.84946742 0.76406251] | 1H NMR | 600 MHz | DMSO-d6 | 9.25 (t, J = 6.6 Hz, 1H), 7.66 (d, J = 8.2 Hz, 2H), 7.53 (d, J = 7.8 Hz, 1H), 7.30 (d, J = 8.0 Hz, 2H), 7.19 (d, J = 3.1 Hz, 1H), 7.16 (d, J = 8.2 Hz, 1H), 7.11 (t, J = 7.5 Hz, 1H), 7.03 (t, J = 7.4 Hz, 1H), 6.40 (d, J = 3.1 Hz, 1H), 4.81 (s, 2H), 4.71 (d, J = 6.6 Hz, 2H), 2.35 (s, 3H) | null | [('t', ['6.6Hz'], '1H', 9.25, 9.25), ('d', ['8.2Hz'], '2H', 7.66, 7.66), ('d', ['7.8Hz'], '1H', 7.53, 7.53), ('d', ['8.0Hz'], '2H', 7.3, 7.3), ('d', ['3.1Hz'], '1H', 7.19, 7.19), ('d', ['8.2Hz'], '1H', 7.16, 7.16), ('t', ['7.5Hz'], '1H', 7.11, 7.11), ('t', ['7.4Hz'], '1H', 7.03, 7.03), ('d', ['3.1Hz'], '1H', 6.4, 6.4),... | 18 | 12 | 18 |
10.1021_acs.orglett.1c03910 | CN1CC(=O)Oc2ccccc21 | 14 | 14 | [0.16072498 0.52031253 0.25296233 0.56796877] | [0.14912627 0.50937502 0.84836274 0.63359378] | 1H NMR | 600 MHz | CDCl3 | 7.10 (t, J = 7.7 Hz, 1H), 7.06 (d, J = 7.9 Hz, 1H), 6.87 (t, J = 7.6 Hz, 1H), 6.78 (d, J = 7.9 Hz, 1H), 3.80 (s, 2H), 2.86 (s, 3H) | null | [('t', ['7.7Hz'], '1H', 7.1, 7.1), ('d', ['7.9Hz'], '1H', 7.06, 7.06), ('t', ['7.6Hz'], '1H', 6.87, 6.87), ('d', ['7.9Hz'], '1H', 6.78, 6.78), ('s', [], '2H', 3.8, 3.8), ('s', [], '3H', 2.86, 2.86)] | 9 | 6 | 9 |
10.1021_acs.orglett.1c03910 | CN1CC(=O)Oc2ccccc21 | 14 | 14 | [0.16072498 0.52031253 0.25296233 0.56796877] | [0.14912627 0.50937502 0.84836274 0.63359378] | 13C NMR | 151 MHz | CDCl3 | 164.8, 141.8, 135.6, 125.3, 120.0, 116.8, 112.5, 52.6, 37.1 | null | [(164.8, None, None), (141.8, None, None), (135.6, None, None), (125.3, None, None), (120.0, None, None), (116.8, None, None), (112.5, None, None), (52.6, None, None), (37.1, None, None)] | 9 | 9 | 9 |
10.1021_ja108185z | C=C(C)C[C@@H](O)/C=C(\C)CCC=C(C)C | 2 | 1 | [0.17579274 0.18828126 0.38216914 0.22304689] | [0.11475184 0.20820313 0.88363977 0.38320314] | 1H NMR | 400 MHz | CDCl3 | 5.22-5.17 (m, 1H), 5.12-5.05 (m, 1H), 4.89-4.85 (m, 1H), 4.82-4.79 (m, 1H), 4.55-4.47 (m, 1H), 2.25 (ddd, J = 13.6, 8.4, 0.8 Hz, 1H), 2.16 (dd, J = 13.2, 4.8 Hz, 1H), 2.13-2.06 (m, 2H), 2.05-1.98 (m, 2H), 1.78 (s, 3H), 1.70 (d, J = 1.2 Hz, 3H), 1.68 (d, J = 1.2 Hz, 3H), 1.60 (s, 3H) | null | [('m', [], '1H', 5.22, 5.17), ('m', [], '1H', 5.12, 5.05), ('m', [], '1H', 4.89, 4.85), ('m', [], '1H', 4.82, 4.79), ('m', [], '1H', 4.55, 4.47), ('ddd', ['13.6Hz', '8.4Hz', '0.8Hz'], '1H', 2.25, 2.25), ('dd', ['13.2Hz', '4.8Hz'], '1H', 2.16, 2.16), ('m', [], '2H', 2.13, 2.06), ('m', [], '2H', 2.05, 1.98), ('s', [], '3... | 24 | 11 | 23 |
10.1021_ja108185z | C=C(C)C[C@@H](O)/C=C(\C)CCC=C(C)C | 2 | 1 | [0.17579274 0.18828126 0.38216914 0.22304689] | [0.11475184 0.20820313 0.88363977 0.38320314] | 13C NMR | 100 MHz | CDCl3 | 142.6, 138.8, 131.9, 127.4, 124.2, 113.7, 66.3, 46.5, 39.7, 26.6, 25.9, 22.8, 17.9, 16.8 | null | [(142.6, None, None), (138.8, None, None), (131.9, None, None), (127.4, None, None), (124.2, None, None), (113.7, None, None), (66.3, None, None), (46.5, None, None), (39.7, None, None), (26.6, None, None), (25.9, None, None), (22.8, None, None), (17.9, None, None), (16.8, None, None)] | 14 | 13 | 14 |
10.1021_ja108185z | O([C@@H](/C=C(\C)/CCC=C(C)C)CC(C)=C)C(C)=O | 2 | 2 | [0.61875003 0.18613282 0.82500004 0.22128907] | [0.11551012 0.27773439 0.88363977 0.36289065] | 1H NMR | 400 MHz | CDCl3 | 5.67 (ddd, J = 8.8, 7.2, 6.0 Hz, 1H), 5.12 (ddd, J = 8.8, 2.4, 1.2 Hz, 1H), 5.09-5.03 (m, 1H), 4.77 (d, J = 1.2 Hz, 1H), 4.74-4.68 (m, 1H), 2.37 (dd, J = 13.6, 7.2 Hz, 1H), 2.18 (dd, J = 13.6, 6.0 Hz, 1H), 2.13-1.97 (m, 4H), 2.01 (s, 3H), 1.75 (s, 3H), 1.72 (d, J = 1.2 Hz, 3H), 1.67 (s, 3H), 1.59 (s, 3H) | null | [('ddd', ['8.8Hz', '7.2Hz', '6.0Hz'], '1H', 5.67, 5.67), ('ddd', ['8.8Hz', '2.4Hz', '1.2Hz'], '1H', 5.12, 5.12), ('m', [], '1H', 5.09, 5.03), ('d', ['1.2Hz'], '1H', 4.77, 4.77), ('m', [], '1H', 4.74, 4.68), ('dd', ['13.6Hz', '7.2Hz'], '1H', 2.37, 2.37), ('dd', ['13.6Hz', '6.0Hz'], '1H', 2.18, 2.18), ('m', [], '4H', 2.1... | 26 | 11 | 26 |
10.1039_d0ob00110d | O=C1CC(c2ccc3ccccc3c2)Oc2ccccc21 | 4 | 4 | [0.05788144 0.57343755 0.24214155 0.65781256] | [0.05611213 0.67734381 0.94227949 0.7960938 ] | 1H NMR | 360 MHz | CDCl3 | 2.90 (dd, J = 16.5, 2.5 Hz, 1H), 3-Ha), 3.09 (m, 1H), 3-Hb), 5.56 (dd, J = 13.3, 2.2 Hz, 1H), 2-H), 7.05 (m, 2H), 6-H, 8-H), 7.50 (m, 4H), 7-H, 6’-H, 7’-H, 8’-H), 7.88 (m, 5H), 5-H, 1’-H, 3’-H, 4’-H, 5’-H) | null | [('dd', ['16.5Hz', '2.5Hz'], '1H', 2.9, 2.9), ('m', [], '1H', 3.09, 3.09), ('dd', ['13.3Hz', '2.2Hz'], '1H', 5.56, 5.56), ('m', [], '2H', 7.05, 7.05), ('m', [], '4H', 7.5, 7.5), ('m', [], '5H', 7.88, 7.88)] | 14 | 13 | 14 |
10.1002_asia.201402229 | COC(=O)C(C)(C)C/C=C/CC(C)(C)C(=O)OC | 1 | 1 | [0.11985333 0.53515629 0.33857185 0.58828126] | [0.11543478 0.1397461 0.88094957 0.48671876] | 1H NMR | 300 MHz | CDCl3 | 5.41-5.17 (m, 2H), 3.60 (s, 6H), 2.30-2.08 (m, 4H), 1.09 (s, 12H) | null | [('m', [], '2H', 5.41, 5.17), ('s', [], '6H', 3.6, 3.6), ('m', [], '4H', 2.3, 2.08), ('s', [], '12H', 1.09, 1.09)] | 24 | 4 | 24 |
10.1002_asia.201402229 | COC(=O)C(C)(C)C/C=C/CC(C)(C)C(=O)OC | 1 | 1 | [0.11985333 0.53515629 0.33857185 0.58828126] | [0.11543478 0.1397461 0.88094957 0.48671876] | 13C NMR | 75 MHz | CDCl3 | 178.2 (2Cq), 129.5 (2CH), 51.9 (2CH2), 43.8 (2CH3), 42.8 (2Cq), 25.1 (4CH3) | null | [(178.2, None, None), (129.5, None, None), (51.9, None, None), (43.8, None, None), (42.8, None, None), (25.1, None, None)] | 14 | 6 | 6 |
10.1002_asia.201402229 | c1ccc(C(c2ccccc2)(CO)C/C=C\CC(c2ccccc2)(c2ccccc2)CO[Si](c2ccccc2)(c2ccccc2)C)cc1 | 3 | 3 | [0.12040566 0.38320314 0.37833887 0.43164066] | [0.11653942 0.44687502 0.88039733 0.625 ] | 1H NMR | 300 MHz | CDCl3 | 7.42-7.02 (m, 30H), 5.19-4.99 (m, 2H), 4.18 (s, 2H), 4.00 (d, J = 6.7 Hz, 2H), 2.95 (d, J = 5.8 Hz, 2H), 2.83 (d, J = 5.8 Hz, 2H), 1.06 (t, J = 6.7 Hz, 1H), 0.35 (s, 3H) | null | [('m', [], '30H', 7.42, 7.02), ('m', [], '2H', 5.19, 4.99), ('s', [], '2H', 4.18, 4.18), ('d', ['6.7Hz'], '2H', 4.0, 4.0), ('d', ['5.8Hz'], '2H', 2.95, 2.95), ('d', ['5.8Hz'], '2H', 2.83, 2.83), ('t', ['6.7Hz'], '1H', 1.06, 1.06), ('s', [], '3H', 0.35, 0.35)] | 44 | 17 | 44 |
10.1002_asia.201402229 | c1ccc(C(c2ccccc2)(CO)C/C=C\CC(c2ccccc2)(c2ccccc2)CO[Si](c2ccccc2)(c2ccccc2)C)cc1 | 3 | 3 | [0.12040566 0.38320314 0.37833887 0.43164066] | [0.11653942 0.44687502 0.88039733 0.625 ] | 13C NMR | 75 MHz | CDCl3 | 146.7 (2Cq), 145.7 (2Cq), 136.4 (2Cq), 134.6 (4CH), 130.0 (2CH), 128.9 (CH), 128.8 (4CH), 128.6 (4CH), 128.4 (4CH), 128.1 (8CH), 128.0 (CH), 126.6 (2CH), 126.3 (2CH), 68.6 (CH2), 68.4 (CH2), 52.3 (Cq), 52.0 (Cq), 34.6 (CH2), 34.2 (CH2),-3.4 (CH3) | null | [(146.7, None, None), (145.7, None, None), (136.4, None, None), (134.6, None, None), (130.0, None, None), (128.9, None, None), (128.8, None, None), (128.6, None, None), (128.4, None, None), (128.1, None, None), (128.0, None, None), (126.6, None, None), (126.3, None, None), (68.6, None, None), (68.4, None, None), (52.3,... | 45 | 21 | 20 |
10.1039_c9cc04781f | O=C(O)/C=C/c1ccc2ccc3cccc4ccc1c2c34 | 12 | 12 | [0.60755148 0.37226563 0.74452672 0.4136719 ] | [0.11598709 0.44375001 0.87818797 0.48046879] | 1H NMR | 400 MHz | DMSO-d6 | 12.61 (s, 1H), 8.71 (d, 3J = 15.7 Hz, 1H), 8.56-8.08 (m, 9H), 6.84 (d, 3J = 15.7 Hz, 1H) | null | [('s', [], '1H', 12.61, 12.61), ('d', ['15.7Hz'], '1H', 8.71, 8.71), ('m', [], '9H', 8.56, 8.08), ('d', ['15.7Hz'], '1H', 6.84, 6.84)] | 12 | 12 | 12 |
10.1002_adsc.201801664 | Cc1cc2c(c(C)c1Br)C=CCO2 | 2 | 2 | [0.43946297 0.45468752 0.5577587 0.51250003] | [0.09452601 0.54687504 0.90601242 0.63437506] | 13C NMR | not_known | CDCl3 | 18.9, 24.3, 64.6, 115.9, 119.7, 120.1, 121.6, 122.3, 133.5, 138.5, 152.9 | null | [(18.9, None, None), (24.3, None, None), (64.6, None, None), (115.9, None, None), (119.7, None, None), (120.1, None, None), (121.6, None, None), (122.3, None, None), (133.5, None, None), (138.5, None, None), (152.9, None, None)] | 11 | 11 | 11 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3ccccc3O2)c1)C | 2 | 2 | [0.39855701 0.67070315 0.59977027 0.75039064] | [0.09397322 0.78632817 0.90656513 0.92031251] | 1H NMR | not_known | CDCl3 | 1.72-1.82 (m, 1H), 2.38-2.44 (m, 1H), 2.58 (s, 3H), 2.78 (ddd, J = 16.7, 4.9, 2.0 Hz, 1H), 3.16 (ddd, J = 16.7, 11.8, 5.4 Hz, 1H), 3.87 (s, 3H), 5.75 (dd, J = 10.0, 2.0 Hz, 1H), 6.86-6.90 (m, 3H), 7.09-7.13 (m, 2H), 7.36 (d, J = 2.8 Hz, 1H), 7.82 (d, J = 8.8 Hz, 1H) | null | [('m', [], '1H', 1.82, 1.72), ('m', [], '1H', 2.44, 2.38), ('s', [], '3H', 2.58, 2.58), ('ddd', ['16.7Hz', '4.9Hz', '2.0Hz'], '1H', 2.78, 2.78), ('ddd', ['16.7Hz', '11.8Hz', '5.4Hz'], '1H', 3.16, 3.16), ('s', [], '3H', 3.87, 3.87), ('dd', ['10.0Hz', '2.0Hz'], '1H', 5.75, 5.75), ('m', [], '3H', 6.9, 6.86), ('m', [], '2H... | 18 | 12 | 18 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3ccccc3O2)c1)C | 2 | 2 | [0.39855701 0.67070315 0.59977027 0.75039064] | [0.09397322 0.78632817 0.90656513 0.92031251] | 13C NMR | not_known | CDCl3 | 25.7, 29.0, 30.4, 55.4, 75.1, 112.19, 112.24, 116.7, 120.2, 122.5, 127.1, 127.8, 129.6, 132.6, 146.4, 155.3, 162.9, 199.1 | null | [(25.7, None, None), (29.0, None, None), (30.4, None, None), (55.4, None, None), (75.1, None, None), (112.19, None, None), (112.24, None, None), (116.7, None, None), (120.2, None, None), (122.5, None, None), (127.1, None, None), (127.8, None, None), (129.6, None, None), (132.6, None, None), (146.4, None, None), (155.3,... | 18 | 18 | 18 |
10.1002_adsc.201801664 | CC(=O)c1ccc(C)cc1[C@@H]1CCc2ccccc2O1 | 3 | 3 | [0.41348215 0.17207032 0.58429232 0.25175782] | [0.09342044 0.28769533 0.90601242 0.51406251] | 1H NMR | not_known | CDCl3 | 1.79-1.87 (m, 1H), 2.38-2.42 (m, 1H), 2.44 (s, 3H), 2.60 (s, 3H), 2.79 (ddd, J = 16.7, 4.8, 2.1 Hz, 1H), 3.15 (ddd, J =16.7, 11.9, 5.5 Hz, 1H), 5.62 (dd, J = 10.8, 1.6 Hz, 1H), 6.86-6.90 (m, 2H), 7.10-7.14 (m, 2H), 7.19 (dd, J = 7.8, 1.0 Hz, 1H), 7.62 (s, 1H), 7.69 (d, J = 8.4 Hz, 1H) | null | [('m', [], '1H', 1.87, 1.79), ('m', [], '1H', 2.42, 2.38), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.6, 2.6), ('ddd', ['16.7Hz', '4.8Hz', '2.1Hz'], '1H', 2.79, 2.79), ('ddd', ['16.7Hz', '11.9Hz', '5.5Hz'], '1H', 3.15, 3.15), ('dd', ['10.8Hz', '1.6Hz'], '1H', 5.62, 5.62), ('m', [], '2H', 6.9, 6.86), ('m', [], '2H',... | 18 | 12 | 18 |
10.1002_adsc.201801664 | CC(=O)c1ccc(C)cc1[C@@H]1CCc2ccccc2O1 | 3 | 3 | [0.41348215 0.17207032 0.58429232 0.25175782] | [0.09342044 0.28769533 0.90601242 0.51406251] | 13C NMR | not_known | CDCl3 | 21.7, 25.7, 29.3, 30.5, 75.1, 116.7, 120.2, 122.5, 127.1, 127.6, 127.8, 129.6, 129.8, 133.0, 142.9, 143.1, 155.3, 200.8 | null | [(21.7, None, None), (25.7, None, None), (29.3, None, None), (30.5, None, None), (75.1, None, None), (116.7, None, None), (120.2, None, None), (122.5, None, None), (127.1, None, None), (127.6, None, None), (127.8, None, None), (129.6, None, None), (129.8, None, None), (133.0, None, None), (142.9, None, None), (143.1, N... | 18 | 18 | 18 |
10.1002_adsc.201801664 | CC(=O)c1ccc(N(C)C)cc1[C@@H]1CCc2ccccc2O1 | 3 | 3 | [0.40353206 0.55234377 0.59590075 0.63046881] | [0.09397322 0.66796882 0.90545962 0.87265631] | 1H NMR | not_known | CDCl3 | 1.70-1.83 (m, 1H), 2.42-2.48 (m, 1H), 2.56 (s, 3H), 2.78 (ddd, J = 16.5, 4.7, 2.5 Hz, 1H), 3.07 (s, 6H), 3.19 (ddd, J =16.5, 11.8, 5.4 Hz, 1H), 5.91 (dd, J = 10.0, 1.6 Hz, 1H), 6.59 (dd, J = 10.0, 2.8 Hz, 1H), 6.85-6.95 (m, 2H), 7.10-7.15 (m, 3H), 7.81 (d, J = 8.8 Hz, 1H) | null | [('m', [], '1H', 1.83, 1.7), ('m', [], '1H', 2.48, 2.42), ('s', [], '3H', 2.56, 2.56), ('ddd', ['16.5Hz', '4.7Hz', '2.5Hz'], '1H', 2.78, 2.78), ('s', [], '6H', 3.07, 3.07), ('ddd', ['16.5Hz', '11.8Hz', '5.4Hz'], '1H', 3.19, 3.19), ('dd', ['10.0Hz', '1.6Hz'], '1H', 5.91, 5.91), ('dd', ['10.0Hz', '2.8Hz'], '1H', 6.59, 6.... | 21 | 12 | 21 |
10.1002_adsc.201801664 | CC(=O)c1ccc(N(C)C)cc1[C@@H]1CCc2ccccc2O1 | 3 | 3 | [0.40353206 0.55234377 0.59590075 0.63046881] | [0.09397322 0.66796882 0.90545962 0.87265631] | 13C NMR | not_known | CDCl3 | 25.8, 28.6, 30.4, 39.9, 75.5, 108.9, 116.7, 120.0, 122.1, 122.8, 126.9, 129.6, 133.4, 146.1, 152.9, 155.5, 197.9 | null | [(25.8, None, None), (28.6, None, None), (30.4, None, None), (39.9, None, None), (75.5, None, None), (108.9, None, None), (116.7, None, None), (120.0, None, None), (122.1, None, None), (122.8, None, None), (126.9, None, None), (129.6, None, None), (133.4, None, None), (146.1, None, None), (152.9, None, None), (155.5, N... | 19 | 18 | 17 |
10.1002_adsc.201801664 | CC(=O)c1ccc(Cl)cc1[C@@H]1CCc2ccccc2O1 | 4 | 4 | [0.40629598 0.07539063 0.59258407 0.15468751] | [0.09342044 0.19199219 0.90656513 0.39785158] | 1H NMR | not_known | CDCl3 | 1.74-1.85 (m, 1H), 2.35-2.43 (m, 1H), 2.61 (s, 3H), 2.80 (ddd, J = 16.8, 4.9, 2.1 Hz, 1H), 3.13 (ddd, J =16.8, 12.1, 5.3 Hz, 1H), 5.57 (dd, J = 10.4, 2.0 Hz, 1H), 6.87-6.91 (m, 2H), 7.10-7.15 (m, 2H), 7.37 (dd, J = 8.4, 2.0 Hz, 1H), 7.71 (d, J = 8.0 Hz, 1H), 7.80 (d, J = 1.6 Hz, 1H) | null | [('m', [], '1H', 1.85, 1.74), ('m', [], '1H', 2.43, 2.35), ('s', [], '3H', 2.61, 2.61), ('ddd', ['16.8Hz', '4.9Hz', '2.1Hz'], '1H', 2.8, 2.8), ('ddd', ['16.8Hz', '12.1Hz', '5.3Hz'], '1H', 3.13, 3.13), ('dd', ['10.4Hz', '2.0Hz'], '1H', 5.57, 5.57), ('m', [], '2H', 6.91, 6.87), ('m', [], '2H', 7.15, 7.1), ('dd', ['8.4Hz'... | 15 | 11 | 15 |
10.1002_adsc.201801664 | CC(=O)c1ccc(Cl)cc1[C@@H]1CCc2ccccc2O1 | 4 | 4 | [0.40629598 0.07539063 0.59258407 0.15468751] | [0.09342044 0.19199219 0.90656513 0.39785158] | 13C NMR | not_known | CDCl3 | 25.6, 29.4, 30.4, 74.7, 116.7, 120.5, 122.2, 127.2, 127.4, 127.5, 129.6, 130.8, 133.9, 138.7, 144.9, 154.9, 200.1 | null | [(25.6, None, None), (29.4, None, None), (30.4, None, None), (74.7, None, None), (116.7, None, None), (120.5, None, None), (122.2, None, None), (127.2, None, None), (127.4, None, None), (127.5, None, None), (129.6, None, None), (130.8, None, None), (133.9, None, None), (138.7, None, None), (144.9, None, None), (154.9, ... | 17 | 17 | 17 |
10.1002_adsc.201801664 | CC(=O)c1ccc(F)cc1[C@@H]1CCc2ccccc2O1 | 4 | 4 | [0.41182382 0.43281251 0.58705624 0.51171879] | [0.09342044 0.54921876 0.90711793 0.77656254] | 1H NMR | not_known | CDCl3 | 1.72-1.84 (m, 1H), 2.38-2.45 (m, 1H), 2.61 (s, 3H), 2.79 (ddd, J = 16.7, 4.9, 2.3 Hz, 1H), 3.14 (ddd, J =16.7, 11.9, 5.5 Hz, 1H), 5.64 (d, J = 10.4 Hz, 1H), 6.86-6.93 (m, 2H), 7.05-7.16 (m, 3H), 7.53 (dd, J = 10.2, 2.6 Hz, 1H), 7.83 (dd, J = 8.8, 7.5 Hz, 1H) | null | [('m', [], '1H', 1.84, 1.72), ('m', [], '1H', 2.45, 2.38), ('s', [], '3H', 2.61, 2.61), ('ddd', ['16.7Hz', '4.9Hz', '2.3Hz'], '1H', 2.79, 2.79), ('ddd', ['16.7Hz', '11.9Hz', '5.5Hz'], '1H', 3.14, 3.14), ('d', ['10.4Hz'], '1H', 5.64, 5.64), ('m', [], '2H', 6.93, 6.86), ('m', [], '3H', 7.16, 7.05), ('dd', ['10.2Hz', '2.6... | 15 | 11 | 15 |
10.1002_adsc.201801664 | CC(=O)c1ccc(F)cc1[C@@H]1CCc2ccccc2O1 | 4 | 4 | [0.41182382 0.43281251 0.58705624 0.51171879] | [0.09342044 0.54921876 0.90711793 0.77656254] | 13C NMR | not_known | CDCl3 | 25.5, 29.4, 30.3, 74.7, 114.1 (d, JC-F = 22 Hz), 114.5 (d, JC-F = 24 Hz), 116.7, 120.4, 122.3, 127.2, 129.6, 131.6 (d, JC-F = 3 Hz), 132.3 (d, JC-F = 9 Hz), 147.0 (d, JC-F = 9 Hz), 154.9, 165.0 (d, JC-F = 253 Hz), 199.5 | null | [(25.5, None, None), (29.4, None, None), (30.3, None, None), (74.7, None, None), (114.1, 'd', 22.0), (114.5, 'd', 24.0), (116.7, None, None), (120.4, None, None), (122.3, None, None), (127.2, None, None), (129.6, None, None), (131.6, 'd', 3.0), (132.3, 'd', 9.0), (147.0, 'd', 9.0), (154.9, None, None), (165.0, 'd', 253... | 17 | 17 | 17 |
10.1002_adsc.201801664 | c1(C(=C(c2ccccc2)c2ccc(C(C)=O)c([C@@H]3CCc4ccccc4O3)c2)c2ccccc2)ccccc1 | 5 | 5 | [0.38584297 0.07685548 0.61469542 0.1553711 ] | [0.09397322 0.19296875 0.90877634 0.44375001] | 1H NMR | not_known | CDCl3 | 1.31-1.47 (m, 1H), 2.06-2.20 (m, 1H), 2.55 (s, 3H), 2.57-2.70 (m, 1H), 3.00 (ddd, J = 16.6, 11.8, 5.4 Hz, 1H), 5.44 (dd, J = 10.0, 2.0 Hz, 1H), 6.74 (d, J = 8.0 Hz, 1H), 6.83 (td, J = 7.3, 1.0 Hz, 1H), 6.98-7.17 (m, 18H), 7.44 (d, J = 1.2 Hz, 1H), 7.53 (d, J = 8.0 Hz, 1H) | null | [('m', [], '1H', 1.47, 1.31), ('m', [], '1H', 2.2, 2.06), ('s', [], '3H', 2.55, 2.55), ('m', [], '1H', 2.7, 2.57), ('ddd', ['16.6Hz', '11.8Hz', '5.4Hz'], '1H', 3.0, 3.0), ('dd', ['10.0Hz', '2.0Hz'], '1H', 5.44, 5.44), ('d', ['8.0Hz'], '1H', 6.74, 6.74), ('td', ['7.3Hz', '1.0Hz'], '1H', 6.83, 6.83), ('m', [], '18H', 7.1... | 30 | 17 | 30 |
10.1002_adsc.201801664 | c1(C(=C(c2ccccc2)c2ccc(C(C)=O)c([C@@H]3CCc4ccccc4O3)c2)c2ccccc2)ccccc1 | 5 | 5 | [0.38584297 0.07685548 0.61469542 0.1553711 ] | [0.09397322 0.19296875 0.90877634 0.44375001] | 13C NMR | not_known | CDCl3 | 25.4, 29.4, 30.0, 74.7, 116.7, 120.0, 122.4, 126.7, 126.9, 127.6, 127.8, 127.9, 128.8, 129.5, 129.9, 130.6, 131.2, 131.3, 133.7, 139.8, 142.0, 142.6, 142.9, 143.2, 143.3, 147.9, 155.2, 201.0 | null | [(25.4, None, None), (29.4, None, None), (30.0, None, None), (74.7, None, None), (116.7, None, None), (120.0, None, None), (122.4, None, None), (126.7, None, None), (126.9, None, None), (127.6, None, None), (127.8, None, None), (127.9, None, None), (128.8, None, None), (129.5, None, None), (129.9, None, None), (130.6, ... | 37 | 27 | 28 |
10.1002_adsc.201801664 | CC(=O)c1cc(C)ccc1[C@@H]1CCc2ccccc2O1 | 5 | 5 | [0.41458774 0.47968754 0.58429232 0.55859379] | [0.09397322 0.59687504 0.90656513 0.82265626] | 1H NMR | not_known | CDCl3 | 1.78-1.92 (m, 1H), 2.33-2.40 (m, 1H), 2.42 (s, 3H), 2.61 (s, 3H), 2.78 (ddd, J = 16.8, 4.9, 2.1 Hz, 1H), 3.11 (ddd, J =16.8, 11.9, 5.5 Hz, 1H), 5.52 (dd, J = 10.6, 1.8 Hz, 1H), 6.85-6.90 (m, 2H), 7.08-7.14 (m, 2H), 7.37 (d, J = 7.6 Hz, 1H), 7.53 (s, 1H), 7.65 (d, J = 8.0 Hz, 1H) | null | [('m', [], '1H', 1.92, 1.78), ('m', [], '1H', 2.4, 2.33), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 2.61, 2.61), ('ddd', ['16.8Hz', '4.9Hz', '2.1Hz'], '1H', 2.78, 2.78), ('ddd', ['16.8Hz', '11.9Hz', '5.5Hz'], '1H', 3.11, 3.11), ('dd', ['10.6Hz', '1.8Hz'], '1H', 5.52, 5.52), ('m', [], '2H', 6.9, 6.85), ('m', [], '2H'... | 18 | 12 | 18 |
10.1002_adsc.201801664 | CC(=O)c1cc(C)ccc1[C@@H]1CCc2ccccc2O1 | 5 | 5 | [0.41458774 0.47968754 0.58429232 0.55859379] | [0.09397322 0.59687504 0.90656513 0.82265626] | 13C NMR | not_known | CDCl3 | 21.1, 25.6, 29.6, 30.3, 75.0, 116.7, 120.2, 122.4, 127.0, 127.1, 129.6, 129.6, 132.8, 136.1, 137.0, 139.4, 155.3, 201.7 | null | [(21.1, None, None), (25.6, None, None), (29.6, None, None), (30.3, None, None), (75.0, None, None), (116.7, None, None), (120.2, None, None), (122.4, None, None), (127.0, None, None), (127.1, None, None), (129.6, None, None), (129.6, None, None), (132.8, None, None), (136.1, None, None), (137.0, None, None), (139.4, N... | 18 | 18 | 18 |
10.1002_adsc.201801664 | O(c1cccc([C@@H]2CCc3ccccc3O2)c1C(C)=O)C | 6 | 6 | [0.42398505 0.07451172 0.57489501 0.15830078] | [0.09342044 0.19257813 0.90711793 0.39687501] | 1H NMR | not_known | CDCl3 | 2.04-2.17 (m, 1H), 2.25-2.33 (m, 1H), 2.60 (s, 3H), 2.81 (ddd, J = 16.8, 5.0, 2.0 Hz, 1H), 3.01 (ddd, J =16.8, 11.8, 5.6 Hz, 1H), 3.88 (s, 3H), 5.01 (dd, J = 9.0, 2.0 Hz, 1H), 6.83-6.95 (m, 3H), 7.08-7.18 (m, 3H), 7.40 (t, J = 8.0 Hz, 1H) | null | [('m', [], '1H', 2.17, 2.04), ('m', [], '1H', 2.33, 2.25), ('s', [], '3H', 2.6, 2.6), ('ddd', ['16.8Hz', '5.0Hz', '2.0Hz'], '1H', 2.81, 2.81), ('ddd', ['16.8Hz', '11.8Hz', '5.6Hz'], '1H', 3.01, 3.01), ('s', [], '3H', 3.88, 3.88), ('dd', ['9.0Hz', '2.0Hz'], '1H', 5.01, 5.01), ('m', [], '3H', 6.95, 6.83), ('m', [], '3H',... | 18 | 12 | 18 |
10.1002_adsc.201801664 | O(c1cccc([C@@H]2CCc3ccccc3O2)c1C(C)=O)C | 6 | 6 | [0.42398505 0.07451172 0.57489501 0.15830078] | [0.09342044 0.19257813 0.90711793 0.39687501] | 13C NMR | not_known | CDCl3 | 25.3, 29.8, 32.5, 55.7, 76.0, 110.3, 116.6, 118.7, 120.5, 122.0, 127.2, 129.6, 130.2, 139.6, 154.7, 156.0, 205.0 | null | [(25.3, None, None), (29.8, None, None), (32.5, None, None), (55.7, None, None), (76.0, None, None), (110.3, None, None), (116.6, None, None), (118.7, None, None), (120.5, None, None), (122.0, None, None), (127.2, None, None), (129.6, None, None), (130.2, None, None), (139.6, None, None), (154.7, None, None), (156.0, N... | 18 | 18 | 17 |
10.1002_adsc.201801664 | CC(=O)c1sccc1[C@@H]1CCc2ccccc2O1 | 6 | 6 | [0.42564341 0.4292969 0.57102548 0.51132815] | [0.09286765 0.54921876 0.90656513 0.80000004] | 1H NMR | not_known | CDCl3 | 1.82-1.95 (m, 1H), 2.29-2.38 (m, 1H), 2.57 (s, 3H), 2.75 (dt, J = 16.4, 4.0 Hz, 1H), 3.09 (ddd, J = 16.4, 11.3, 5.7 Hz, 1H), 5.86 (dd, J = 9.6, 2.8 Hz, 1H), 6.85-6.92 (m, 2H), 7.08-7.17 (m, 2H), 7.38 (d, J = 5.2 Hz, 1H), 7.50 (d, J = 5.2 Hz, 1H) | null | [('m', [], '1H', 1.95, 1.82), ('m', [], '1H', 2.38, 2.29), ('s', [], '3H', 2.57, 2.57), ('dt', ['16.4Hz', '4.0Hz'], '1H', 2.75, 2.75), ('ddd', ['16.4Hz', '11.3Hz', '5.7Hz'], '1H', 3.09, 3.09), ('dd', ['9.6Hz', '2.8Hz'], '1H', 5.86, 5.86), ('m', [], '2H', 6.92, 6.85), ('m', [], '2H', 7.17, 7.08), ('d', ['5.2Hz'], '1H', ... | 14 | 10 | 14 |
10.1002_adsc.201801664 | CC(=O)c1sccc1[C@@H]1CCc2ccccc2O1 | 6 | 6 | [0.42564341 0.4292969 0.57102548 0.51132815] | [0.09286765 0.54921876 0.90656513 0.80000004] | 13C NMR | not_known | CDCl3 | 25.0, 28.5, 29.6, 74.1, 116.6, 120.3, 122.2, 127.2, 128.7, 129.6, 130.3, 134.6, 150.4, 154.8, 190.7 | null | [(25.0, None, None), (28.5, None, None), (29.6, None, None), (74.1, None, None), (116.6, None, None), (120.3, None, None), (122.2, None, None), (127.2, None, None), (128.7, None, None), (129.6, None, None), (130.3, None, None), (134.6, None, None), (150.4, None, None), (154.8, None, None), (190.7, None, None)] | 15 | 15 | 15 |
10.1002_adsc.201801664 | CCC(=O)c1ccccc1[C@@H]1CCc2ccccc2O1 | 7 | 7 | [0.42398505 0.07109375 0.5737894 0.16015625] | [0.09397322 0.19296875 0.90545962 0.44218753] | 1H NMR | not_known | CDCl3 | 1.19 (t, J = 7.4 Hz, 3H), 1.84-1.97 (m, 1H), 2.38-2.46 (m, 1H), 2.79 (ddd, J = 16.7, 4.9, 2.1 Hz, 1H), 2.89 (dq, J = 18.0, 7.1 Hz, 1H), 3.06 (dq, J = 18.0, 7.3 Hz, 1H), 3.12 (ddd, J = 16.7, 11.9, 5.5 Hz, 1H), 5.45 (dd, J = 10.0, 2.0 Hz, 1H), 6.83-6.90 (m, 2H), 7.07-7.13 (m, 2H), 7.38 (td, J = 7.5, 1.3 Hz, 1H), 7.54 (td... | null | [('t', ['7.4Hz'], '3H', 1.19, 1.19), ('m', [], '1H', 1.97, 1.84), ('m', [], '1H', 2.46, 2.38), ('ddd', ['16.7Hz', '4.9Hz', '2.1Hz'], '1H', 2.79, 2.79), ('dq', ['18.0Hz', '7.1Hz'], '1H', 2.89, 2.89), ('dq', ['18.0Hz', '7.3Hz'], '1H', 3.06, 3.06), ('ddd', ['16.7Hz', '11.9Hz', '5.5Hz'], '1H', 3.12, 3.12), ('dd', ['10.0Hz'... | 18 | 13 | 18 |
10.1002_adsc.201801664 | CCC(=O)c1ccccc1[C@@H]1CCc2ccccc2O1 | 7 | 7 | [0.42398505 0.07109375 0.5737894 0.16015625] | [0.09397322 0.19296875 0.90545962 0.44218753] | 13C NMR | not_known | CDCl3 | 8.3, 25.5, 30.4, 34.8, 75.2, 116.6, 120.2, 122.3, 127.1, 127.3, 128.0, 129.6, 131.7, 136.7, 141.9, 155.2, 204.8 | null | [(8.3, None, None), (25.5, None, None), (30.4, None, None), (34.8, None, None), (75.2, None, None), (116.6, None, None), (120.2, None, None), (122.3, None, None), (127.1, None, None), (127.3, None, None), (128.0, None, None), (129.6, None, None), (131.7, None, None), (136.7, None, None), (141.9, None, None), (155.2, No... | 18 | 18 | 17 |
10.1002_adsc.201801664 | CC(C)C(=O)c1ccccc1[C@@H]1CCc2ccccc2O1 | 7 | 7 | [0.42398505 0.47109376 0.5737894 0.56015627] | [0.09342044 0.59609376 0.90822354 0.82421882] | 1H NMR | not_known | CDCl3 | 1.13 (d, J = 7.2 Hz, 3H), 1.23 (d, J = 6.8 Hz, 3H), 1.86-1.97 (m, 1H), 2.41-2.46 (m, 1H), 2.79 (ddd, J = 16.5, 5.1, 1.9 Hz, 1H), 3.11 (ddd, J = 16.5, 12.9, 5.5 Hz, 1H), 3.38-3.49 (m, 1H), 5.30 (dd, J = 10.2, 1.8 Hz, 1H), 6.84-6.90 (m, 2H), 7.08-7.14 (m, 2H), 7.39 (td, J = 7.6, 1.1 Hz, 1H), 7.54 (td, J = 7.6, 1.5 Hz, 1H... | null | [('d', ['7.2Hz'], '3H', 1.13, 1.13), ('d', ['6.8Hz'], '3H', 1.23, 1.23), ('m', [], '1H', 1.97, 1.86), ('m', [], '1H', 2.46, 2.41), ('ddd', ['16.5Hz', '5.1Hz', '1.9Hz'], '1H', 2.79, 2.79), ('ddd', ['16.5Hz', '12.9Hz', '5.5Hz'], '1H', 3.11, 3.11), ('m', [], '1H', 3.49, 3.38), ('dd', ['10.2Hz', '1.8Hz'], '1H', 5.3, 5.3), ... | 20 | 13 | 20 |
10.1002_adsc.201801664 | CC(C)C(=O)c1ccccc1[C@@H]1CCc2ccccc2O1 | 7 | 7 | [0.42398505 0.47109376 0.5737894 0.56015627] | [0.09342044 0.59609376 0.90822354 0.82421882] | 13C NMR | not_known | CDCl3 | 18.4, 19.1, 25.5, 30.6, 38.5, 75.3, 116.7, 120.3, 122.3, 127.1, 127.2, 127.3, 127.5, 129.6, 131.5, 136.6, 142.2, 155.3, 208.6 | null | [(18.4, None, None), (19.1, None, None), (25.5, None, None), (30.6, None, None), (38.5, None, None), (75.3, None, None), (116.7, None, None), (120.3, None, None), (122.3, None, None), (127.1, None, None), (127.2, None, None), (127.3, None, None), (127.5, None, None), (129.6, None, None), (131.5, None, None), (136.6, No... | 19 | 18 | 19 |
10.1002_adsc.201801664 | O(c1ccc(C(=O)c2cc(C)cc(C)c2)c([C@@H]2CCc3ccccc3O2)c1)C | 8 | 8 | [0.39910978 0.07070313 0.59977027 0.18515625] | [0.09286765 0.21562501 0.90767073 0.44453126] | 1H NMR | not_known | CDCl3 | 1.89-2.01 (m, 1H), 2.36 (s, 6H), 2.47-2.54 (m, 1H), 2.79 (ddd, J = 16.7, 4.8, 2.0 Hz, 1H), 3.05 (ddd, J = 16.7, 11.9, 5.5 Hz, 1H), 3.90 (s, 3H), 5.41 (dd, J = 10.2, 1.4 Hz, 1H), 6.81-6.89 (m, 3H), 7.08-7.12 (m, 2H), 7.21 (s, 1H), 7.34 (d, J = 2.8 Hz, 1H), 7.38-7.42 (m, 3H) | null | [('m', [], '1H', 2.01, 1.89), ('s', [], '6H', 2.36, 2.36), ('m', [], '1H', 2.54, 2.47), ('ddd', ['16.7Hz', '4.8Hz', '2.0Hz'], '1H', 2.79, 2.79), ('ddd', ['16.7Hz', '11.9Hz', '5.5Hz'], '1H', 3.05, 3.05), ('s', [], '3H', 3.9, 3.9), ('dd', ['10.2Hz', '1.4Hz'], '1H', 5.41, 5.41), ('m', [], '3H', 6.89, 6.81), ('m', [], '2H'... | 24 | 14 | 24 |
10.1002_adsc.201801664 | O(c1ccc(C(=O)c2cc(C)cc(C)c2)c([C@@H]2CCc3ccccc3O2)c1)C | 8 | 8 | [0.39910978 0.07070313 0.59977027 0.18515625] | [0.09286765 0.21562501 0.90767073 0.44453126] | 13C NMR | not_known | CDCl3 | 21.2, 25.5, 30.7, 55.4, 75.1, 111.9, 112.2, 116.7, 120.3, 122.2, 127.1, 128.0, 129.0, 129.5, 132.3, 134.4, 137.9, 138.6, 145.2, 155.1, 161.9, 197.5 | null | [(21.2, None, None), (25.5, None, None), (30.7, None, None), (55.4, None, None), (75.1, None, None), (111.9, None, None), (112.2, None, None), (116.7, None, None), (120.3, None, None), (122.2, None, None), (127.1, None, None), (128.0, None, None), (129.0, None, None), (129.5, None, None), (132.3, None, None), (134.4, N... | 25 | 22 | 22 |
10.1002_adsc.201801664 | O=C1CCOc2cccc([C@@H]3CCc4ccccc4O3)c21 | 9 | 9 | [0.42453783 0.07368164 0.57489501 0.16152345] | [0.09397322 0.19296875 0.90656513 0.4917969 ] | 1H NMR | 400 MHz | CDCl3 | 1.09-1.81 (m, 1H), 2.31-2.40 (m, 1H), 2.73-2.82 (m, 2H), 2.89 (ddd, J = 16.0, 8.0, 6.0 Hz, 1H), 3.16 (ddd, J = 16.4, 12.0, 6.0 Hz, 1H), 4.46-4.58 (m, 2H), 6.02 (dd, J = 9.8, 1.8 Hz, 1H), 6.85-6.92 (m, 2H), 6.96 (dd, J = 8.0, 1.2 Hz, 1H), 7.10-7.16 (m, 2H), 7.43 (dd, J = 8.0, 1.4 Hz, 1H), 7.50 (t, J = 3.0 Hz, 1H) | null | [('m', [], '1H', 1.81, 1.09), ('m', [], '1H', 2.4, 2.31), ('m', [], '2H', 2.82, 2.73), ('ddd', ['16.0Hz', '8.0Hz', '6.0Hz'], '1H', 2.89, 2.89), ('ddd', ['16.4Hz', '12.0Hz', '6.0Hz'], '1H', 3.16, 3.16), ('m', [], '2H', 4.58, 4.46), ('dd', ['9.8Hz', '1.8Hz'], '1H', 6.02, 6.02), ('m', [], '2H', 6.92, 6.85), ('dd', ['8.0Hz... | 16 | 12 | 16 |
10.1002_adsc.201801664 | O=C1CCOc2cccc([C@@H]3CCc4ccccc4O3)c21 | 9 | 9 | [0.42453783 0.07368164 0.57489501 0.16152345] | [0.09397322 0.19296875 0.90656513 0.4917969 ] | 13C NMR | 100 MHz | CDCl3 | 25.6, 30.0, 39.2, 66.4, 74.9, 116.7, 117.3, 117.7, 119.1, 120.2, 122.6, 127.1, 129.6, 135.5, 145.8, 155.3, 162.7, 193.1 | null | [(25.6, None, None), (30.0, None, None), (39.2, None, None), (66.4, None, None), (74.9, None, None), (116.7, None, None), (117.3, None, None), (117.7, None, None), (119.1, None, None), (120.2, None, None), (122.6, None, None), (127.1, None, None), (129.6, None, None), (135.5, None, None), (145.8, None, None), (155.3, N... | 18 | 18 | 18 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3cc(F)ccc3O2)c1)C | 10 | 10 | [0.38473742 0.07548829 0.61082594 0.1584961 ] | [0.09342044 0.19257813 0.90877634 0.42031251] | 1H NMR | not_known | CDCl3 | 1.67-1.79 (m, 1H), 2.36-2.43 (m, 1H), 2.58 (s, 3H), 2.75 (ddd, J = 16.8, 5.0, 2.2 Hz, 1H), 3.14 (ddd, J = 16.8, 11.8, 5.6 Hz, 1H), 3.88 (s, 3H), 5.70 (dd, J = 9.8, 1.8 Hz, 1H), 6.78-6.84 (m, 3H), 6.88 (dd, J = 8.8, 2.8 Hz, 1H), 6.34 (d, J = 2.4 Hz, 1H), 7.83 (d, J = 9.2 Hz, 1H) | null | [('m', [], '1H', 1.79, 1.67), ('m', [], '1H', 2.43, 2.36), ('s', [], '3H', 2.58, 2.58), ('ddd', ['16.8Hz', '5.0Hz', '2.2Hz'], '1H', 2.75, 2.75), ('ddd', ['16.8Hz', '11.8Hz', '5.6Hz'], '1H', 3.14, 3.14), ('s', [], '3H', 3.88, 3.88), ('dd', ['9.8Hz', '1.8Hz'], '1H', 5.7, 5.7), ('m', [], '3H', 6.84, 6.78), ('dd', ['8.8Hz'... | 17 | 11 | 17 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3cc(F)ccc3O2)c1)C | 10 | 10 | [0.38473742 0.07548829 0.61082594 0.1584961 ] | [0.09342044 0.19257813 0.90877634 0.42031251] | 13C NMR | not_known | CDCl3 | 25.8, 29.0, 30.1, 55.4, 75.2, 112.2 (d, JC-F = 14 Hz), 113.7 (d, JC-F = 23 Hz), 115.3 (d, JC-F = 22 Hz), 117.5 (d, JC-F = 8 Hz), 123.6 (d, JC-F = 7 Hz), 127.7, 132.7, 146.1, 151.3, 156.7 (d, JC-F = 237 Hz), 162.9, 199.1 | null | [(25.8, None, None), (29.0, None, None), (30.1, None, None), (55.4, None, None), (75.2, None, None), (112.2, 'd', 14.0), (113.7, 'd', 23.0), (115.3, 'd', 22.0), (117.5, 'd', 8.0), (123.6, 'd', 7.0), (127.7, None, None), (132.7, None, None), (146.1, None, None), (151.3, None, None), (156.7, 'd', 237.0), (162.9, None, No... | 18 | 18 | 17 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3cc(Cl)ccc3O2)c1)C | 10 | 10 | [0.38363186 0.45546876 0.61358986 0.53906254] | [0.09342044 0.57187502 0.90545962 0.79843756] | 1H NMR | not_known | CDCl3 | 1.67-1.78 (m, 1H), 2.36-2.43 (m, 1H), 2.58 (s, 3H), 2.74 (ddd, J = 16.7, 5.0, 2.3 Hz, 1H), 3.12 (ddd, J = 16.7, 11.7, 5.7 Hz, 1H), 3.88 (s, 3H), 5.72 (dd, J = 9.8, 1.8 Hz, 1H), 6.81 (d, J = 8.4 Hz, 1H), 6.88 (d, J = 8.8, 2.4 Hz, 1H), 7.04-7.12 (m, 2H), 7.31 (d, J = 2.4 Hz, 1H), 7.83 (d, J = 8.8 Hz, 1H) | null | [('m', [], '1H', 1.78, 1.67), ('m', [], '1H', 2.43, 2.36), ('s', [], '3H', 2.58, 2.58), ('ddd', ['16.7Hz', '5.0Hz', '2.3Hz'], '1H', 2.74, 2.74), ('ddd', ['16.7Hz', '11.7Hz', '5.7Hz'], '1H', 3.12, 3.12), ('s', [], '3H', 3.88, 3.88), ('dd', ['9.8Hz', '1.8Hz'], '1H', 5.72, 5.72), ('d', ['8.4Hz'], '1H', 6.81, 6.81), ('d', ... | 17 | 11 | 17 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3cc(Cl)ccc3O2)c1)C | 10 | 10 | [0.38363186 0.45546876 0.61358986 0.53906254] | [0.09342044 0.57187502 0.90545962 0.79843756] | 13C NMR | not_known | CDCl3 | 25.6, 29.0, 30.0, 55.5, 75.3, 112.1, 112.3, 118.0, 124.1, 124.9, 127.0, 127.7, 29.1, 132.8, 146.0, 153.9, 162.9, 199.1 | null | [(25.6, None, None), (29.0, None, None), (30.0, None, None), (55.5, None, None), (75.3, None, None), (112.1, None, None), (112.3, None, None), (118.0, None, None), (124.1, None, None), (124.9, None, None), (127.0, None, None), (127.7, None, None), (29.1, None, None), (132.8, None, None), (146.0, None, None), (153.9, No... | 18 | 18 | 18 |
10.1002_adsc.201801664 | O(c1ccc2c(c1)CC[C@@H](c1cc(OC)ccc1C(C)=O)O2)C | 11 | 11 | [0.37699844 0.07539063 0.62906776 0.15859376] | [0.09397322 0.19257813 0.90656513 0.41914063] | 1H NMR | not_known | CDCl3 | 1.70-1.81 (m, 1H), 2.36-2.42 (m, 1H), 2.58 (s, 3H), 2.76 (ddd, J = 16.9, 4.8, 2.2 Hz, 1H), 3.15 (ddd, J = 16.9, 12.0, 5.4 Hz, 1H), 3.77 (s, 3H), 3.88 (s, 3H), 5.68 (dd, J = 9.8, 1.4 Hz, 1H), 6.65-6.72 (m, 2H), 6.82 (d, J = 8.8 Hz, 1H), 6.87 (dd, J = 8.8, 2.8 Hz, 1H), 7.36 (d, J = 2.8 Hz, 1H), 7.82 (d, J = 8.4 Hz, 1H) | null | [('m', [], '1H', 1.81, 1.7), ('m', [], '1H', 2.42, 2.36), ('s', [], '3H', 2.58, 2.58), ('ddd', ['16.9Hz', '4.8Hz', '2.2Hz'], '1H', 2.76, 2.76), ('ddd', ['16.9Hz', '12.0Hz', '5.4Hz'], '1H', 3.15, 3.15), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 3.88, 3.88), ('dd', ['9.8Hz', '1.4Hz'], '1H', 5.68, 5.68), ('m', [], '2H'... | 20 | 12 | 20 |
10.1002_adsc.201801664 | O(c1ccc2c(c1)CC[C@@H](c1cc(OC)ccc1C(C)=O)O2)C | 11 | 11 | [0.37699844 0.07539063 0.62906776 0.15859376] | [0.09397322 0.19257813 0.90656513 0.41914063] | 13C NMR | not_known | CDCl3 | 26.0, 29.0, 30.5, 55.4, 55.7, 75.0, 112.2, 113.2, 114.0, 117.3, 123.1, 127.8, 132.6, 146.5, 149.3, 153.3, 162.8, 199.1 | null | [(26.0, None, None), (29.0, None, None), (30.5, None, None), (55.4, None, None), (55.7, None, None), (75.0, None, None), (112.2, None, None), (113.2, None, None), (114.0, None, None), (117.3, None, None), (123.1, None, None), (127.8, None, None), (132.6, None, None), (146.5, None, None), (149.3, None, None), (153.3, No... | 19 | 19 | 18 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3c(cc(C)c(Br)c3C)O2)c1)C | 11 | 11 | [0.38252628 0.45078127 0.61524817 0.54765628] | [0.09397322 0.57187502 0.90435401 0.80000004] | 1H NMR | not_known | CDCl3 | 1.66-1.78 (m, 1H), 2.36 (s, 6H), 2.42-2.48 (m, 1H), 2.58 (s, 3H), 2.75 (ddd, J = 16.9, 5.2, 1.5 Hz, 1H), 2.97 (ddd, J = 16.9, 11.5, 5.9 Hz, 1H), 3.89 (s, 3H), 5.62 (dd, J = 10.2, 1.4 Hz, 1H), 6.72 (s, 1H), 6.87 (dd, J = 8.8, 2.8 Hz, 1H), 7.34 (d, J = 2.8 Hz, 1H), 7.83 (d, J = 8.8 Hz, 1H) | null | [('m', [], '1H', 1.78, 1.66), ('s', [], '6H', 2.36, 2.36), ('m', [], '1H', 2.48, 2.42), ('s', [], '3H', 2.58, 2.58), ('ddd', ['16.9Hz', '5.2Hz', '1.5Hz'], '1H', 2.75, 2.75), ('ddd', ['16.9Hz', '11.5Hz', '5.9Hz'], '1H', 2.97, 2.97), ('s', [], '3H', 3.89, 3.89), ('dd', ['10.2Hz', '1.4Hz'], '1H', 5.62, 5.62), ('s', [], '1... | 21 | 11 | 21 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3c(cc(C)c(Br)c3C)O2)c1)C | 11 | 11 | [0.38252628 0.45078127 0.61524817 0.54765628] | [0.09397322 0.57187502 0.90435401 0.80000004] | 13C NMR | not_known | CDCl3 | 19.6, 24.0, 24.9, 29.0, 30.7, 55.4, 74.5, 112.1, 112.2, 116.6, 118.7, 120.2, 127.7, 132.7, 136.5, 136.8, 146.2, 154.1, 162.9, 199.1 | null | [(19.6, None, None), (24.0, None, None), (24.9, None, None), (29.0, None, None), (30.7, None, None), (55.4, None, None), (74.5, None, None), (112.1, None, None), (112.2, None, None), (116.6, None, None), (118.7, None, None), (120.2, None, None), (127.7, None, None), (132.7, None, None), (136.5, None, None), (136.8, Non... | 20 | 20 | 20 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3cccc(F)c3O2)c1)C | 12 | 12 | [0.39745145 0.07890625 0.59921747 0.15820312] | [0.09342044 0.19257813 0.90932904 0.42070315] | 1H NMR | not_known | CDCl3 | 1.72-1.85 (m, 1H), 2.41-2.50 (m, 1H), 2.59 (s, 3H), 2.82 (ddd, J = 16.5, 4.8, 2.2 Hz, 1H), 3.17 (ddd, J = 16.5, 12.4, 6.0 Hz, 1H), 3.89 (s, 3H), 5.79 (dd, J = 9.8, 1.8 Hz, 1H), 6.78 (td, J = 7.6, 5.2 Hz, 1H), 6.85-6.97 (m, 3H), 7.38 (d, J = 2.4 Hz, 1H), 7.83 (d, J = 8.8 Hz, 1H) | null | [('m', [], '1H', 1.85, 1.72), ('m', [], '1H', 2.5, 2.41), ('s', [], '3H', 2.59, 2.59), ('ddd', ['16.5Hz', '4.8Hz', '2.2Hz'], '1H', 2.82, 2.82), ('ddd', ['16.5Hz', '12.4Hz', '6.0Hz'], '1H', 3.17, 3.17), ('s', [], '3H', 3.89, 3.89), ('dd', ['9.8Hz', '1.8Hz'], '1H', 5.79, 5.79), ('td', ['7.6Hz', '5.2Hz'], '1H', 6.78, 6.78... | 17 | 11 | 17 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3cccc(F)c3O2)c1)C | 12 | 12 | [0.39745145 0.07890625 0.59921747 0.15820312] | [0.09342044 0.19257813 0.90932904 0.42070315] | 13C NMR | not_known | CDCl3 | 25.5, 28.9 (d, JC-F = 6 Hz), 30.1, 55.4, 75.6, 112.2 (d, JC-F = 27 Hz), 112.3, 113.5 (d, JC-F = 69 Hz), 119.4 (d, JC-F = 27 Hz), 124.4, 125.1, 127.7, 132.7, 143.5 (d, JC-F = 11 Hz), 145.7, 151.6 (d, JC-F = 245 Hz), 162.9, 199.2 | null | [(25.5, None, None), (28.9, 'd', 6.0), (30.1, None, None), (55.4, None, None), (75.6, None, None), (112.2, 'd', 27.0), (112.3, None, None), (113.5, 'd', 69.0), (119.4, 'd', 27.0), (124.4, None, None), (125.1, None, None), (127.7, None, None), (132.7, None, None), (143.5, 'd', 11.0), (145.7, None, None), (151.6, 'd', 24... | 18 | 18 | 18 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3cccc(C)c3O2)c1)C | 12 | 12 | [0.39910978 0.45859377 0.59977027 0.53828129] | [0.09397322 0.57187502 0.90545962 0.80000004] | 1H NMR | not_known | CDCl3 | 1.64-1.78 (m, 1H), 2.25 (s, 3H), 2.38-2.47 (m, 1H), 2.60 (s, 3H), 2.77 (ddd, J = 16.4, 4.6, 2.4 Hz, 1H), 3.17 (ddd, J = 16.4, 12.4, 6.0 Hz, 1H), 3.88 (s, 3H), 5.78 (dd, J = 10.0, 1.6 Hz, 1H), 6.79 (t, J = 7.4 Hz, 1H), 6.88 (dd, J = 8.6, 2.6 Hz, 1H), 6.96-7.02 (m, 2H), 7.44 (d, J = 2.4 Hz, 1H), 7.85 (d, J = 8.8 Hz, 1H) | null | [('m', [], '1H', 1.78, 1.64), ('s', [], '3H', 2.25, 2.25), ('m', [], '1H', 2.47, 2.38), ('s', [], '3H', 2.6, 2.6), ('ddd', ['16.4Hz', '4.6Hz', '2.4Hz'], '1H', 2.77, 2.77), ('ddd', ['16.4Hz', '12.4Hz', '6.0Hz'], '1H', 3.17, 3.17), ('s', [], '3H', 3.88, 3.88), ('dd', ['10.0Hz', '1.6Hz'], '1H', 5.78, 5.78), ('t', ['7.4Hz'... | 20 | 12 | 20 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2CCc3cccc(C)c3O2)c1)C | 12 | 12 | [0.39910978 0.45859377 0.59977027 0.53828129] | [0.09397322 0.57187502 0.90545962 0.80000004] | 13C NMR | not_known | CDCl3 | 16.1, 25.9, 29.0, 30.4, 55.3, 75.1, 112.0, 112.1, 119.5, 121.9, 125.7, 127.1, 127.5, 128.2, 132.8, 147.0, 153.2, 162.9, 199.0 | null | [(16.1, None, None), (25.9, None, None), (29.0, None, None), (30.4, None, None), (55.3, None, None), (75.1, None, None), (112.0, None, None), (112.1, None, None), (119.5, None, None), (121.9, None, None), (125.7, None, None), (127.1, None, None), (127.5, None, None), (128.2, None, None), (132.8, None, None), (147.0, No... | 19 | 19 | 19 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2COc3ccccc3O2)c1)C | 13 | 13 | [0.39910978 0.07519532 0.59921747 0.15917969] | [0.09342044 0.19257813 0.90601242 0.39492189] | 1H NMR | not_known | CDCl3 | 2.59 (s, 3H), 3.81 (dd, J = 11.0, 7.8 Hz, 1H), 3.78 (s, 3H), 4.62 (dd, J = 11.0, 2.2 Hz, 1H), 5.86 (dd, J = 7.8, 2.2 Hz, 1H), 6.84-6.98 (m, 5H), 7.27 (d, J = 2.8 Hz, 1H), 7.85 (d, J = 8.8 Hz, 1H) | null | [('s', [], '3H', 2.59, 2.59), ('dd', ['11.0Hz', '7.8Hz'], '1H', 3.81, 3.81), ('s', [], '3H', 3.78, 3.78), ('dd', ['11.0Hz', '2.2Hz'], '1H', 4.62, 4.62), ('dd', ['7.8Hz', '2.2Hz'], '1H', 5.86, 5.86), ('m', [], '5H', 6.98, 6.84), ('d', ['2.8Hz'], '1H', 7.27, 7.27), ('d', ['8.8Hz'], '1H', 7.85, 7.85)] | 16 | 11 | 16 |
10.1002_adsc.201801664 | O(c1ccc(C(C)=O)c([C@@H]2COc3ccccc3O2)c1)C | 13 | 13 | [0.39910978 0.07519532 0.59921747 0.15917969] | [0.09342044 0.19257813 0.90601242 0.39492189] | 13C NMR | not_known | CDCl3 | 28.9, 55.6, 69.4, 72.6, 112.9, 113.5, 117.3, 117.4, 121.4, 121.5, 128.5, 132.9, 140.8, 143.6, 144.0, 163.1, 198.9 | null | [(28.9, None, None), (55.6, None, None), (69.4, None, None), (72.6, None, None), (112.9, None, None), (113.5, None, None), (117.3, None, None), (117.4, None, None), (121.4, None, None), (121.5, None, None), (128.5, None, None), (132.9, None, None), (140.8, None, None), (143.6, None, None), (144.0, None, None), (163.1, ... | 17 | 17 | 17 |
10.1002_adsc.201801664 | c1ccc(-c2ccccc2C2CCCc3ccccc3O2)nc1 | 13 | 13 | [0.42840733 0.42734377 0.57047273 0.51640628] | [0.09397322 0.54921876 0.90656513 0.80000004] | 1H NMR | not_known | CDCl3 | 1.39-1.52 (m, 1H), 1.94-2.03 (m, 1H), 2.03-2.16 (m, 1H), 2.22-2.31 (m, 1H), 2.72 (dd, J = 14.2, 6.2 Hz, 1H), 2.91-3.02 (m, 1H), 4.96 (dd, J = 10.8, 1.2 Hz, 1H), 6.85 (dd, J = 8.0, 0.8 Hz, 1H), 6.94 (td, J = 7.4, 1.2 Hz, 1H), 7.05 (td, J = 7.6, 1.6 Hz, 1H), 7.05-7.13 (m, 1H), 7.19 (ddd, J = 7.6, 5.1, 1.3 Hz, 1H), 7.36-7... | null | [('m', [], '1H', 1.52, 1.39), ('m', [], '1H', 2.03, 1.94), ('m', [], '1H', 2.16, 2.03), ('m', [], '1H', 2.31, 2.22), ('dd', ['14.2Hz', '6.2Hz'], '1H', 2.72, 2.72), ('m', [], '1H', 3.02, 2.91), ('dd', ['10.8Hz', '1.2Hz'], '1H', 4.96, 4.96), ('dd', ['8.0Hz', '0.8Hz'], '1H', 6.85, 6.85), ('td', ['7.4Hz', '1.2Hz'], '1H', 6... | 19 | 16 | 19 |
10.1002_adsc.201801664 | c1ccc(-c2ccccc2C2CCCc3ccccc3O2)nc1 | 13 | 13 | [0.42840733 0.42734377 0.57047273 0.51640628] | [0.09397322 0.54921876 0.90656513 0.80000004] | 13C NMR | not_known | CDCl3 | 26.1, 34.0, 39.7, 81.6, 121.8, 123.3, 124.2, 126.4, 127.1, 127.2, 128.7, 129.6, 130.1, 135.8, 136.4, 138.0, 141.7, 148.9, 159.3, 159.4 | null | [(26.1, None, None), (34.0, None, None), (39.7, None, None), (81.6, None, None), (121.8, None, None), (123.3, None, None), (124.2, None, None), (126.4, None, None), (127.1, None, None), (127.2, None, None), (128.7, None, None), (129.6, None, None), (130.1, None, None), (135.8, None, None), (136.4, None, None), (138.0, ... | 21 | 21 | 20 |
10.1002_adsc.201801664 | c1ccc(-c2ccccc2C2CCCCc3ccccc3O2)nc1 | 14 | 14 | [0.43393514 0.06982422 0.56439209 0.16142579] | [0.09397322 0.19257813 0.90656513 0.5152344 ] | 1H NMR | not_known | CDCl3 | 1.14-1.28 (m, 1H), 1.42-1.54 (m, 1H), 1.61-1.82 (m, 3H), 1.82-1.93 (m, 1H), 2.55 (dt, J = 12.9, 4.4 Hz, 1H), 3.16 (td, J = 12.9, 3.7 Hz, 1H), 5.35 (dd, J = 5.8, 3.8 Hz, 1H), 6.79 (d, J = 7.6 Hz, 1H), 6.98-7.04 (m, 1H), 7.05-7.14 (m, 2H), 7.23-7.29 (m, 1H), 7.35-7.44 (m, 2H), 7.45-7.53 (m, 2H), 7.78 (td, J = 7.7, 1.7 Hz... | null | [('m', [], '1H', 1.28, 1.14), ('m', [], '1H', 1.54, 1.42), ('m', [], '3H', 1.82, 1.61), ('m', [], '1H', 1.93, 1.82), ('dt', ['12.9Hz', '4.4Hz'], '1H', 2.55, 2.55), ('td', ['12.9Hz', '3.7Hz'], '1H', 3.16, 3.16), ('dd', ['5.8Hz', '3.8Hz'], '1H', 5.35, 5.35), ('d', ['7.6Hz'], '1H', 6.79, 6.79), ('m', [], '1H', 7.04, 6.98)... | 21 | 17 | 21 |
10.1002_adsc.201801664 | c1ccc(-c2ccccc2C2CCCCc3ccccc3O2)nc1 | 14 | 14 | [0.43393514 0.06982422 0.56439209 0.16142579] | [0.09397322 0.19257813 0.90656513 0.5152344 ] | 13C NMR | not_known | CDCl3 | 23.2, 29.8, 31.2, 33.5, 83.8, 121.9, 122.2, 124.2, 124.3, 127.1, 127.2, 127.3, 128.4, 129.6, 129.8, 136.7, 136.8, 138.3, 140.6, 148.8, 157.0, 159.7 | null | [(23.2, None, None), (29.8, None, None), (31.2, None, None), (33.5, None, None), (83.8, None, None), (121.9, None, None), (122.2, None, None), (124.2, None, None), (124.3, None, None), (127.1, None, None), (127.2, None, None), (127.3, None, None), (128.4, None, None), (129.6, None, None), (129.8, None, None), (136.7, N... | 22 | 22 | 22 |
10.1002_anie.201906681 | CCC[C@@H](c1c2c(cccc2)ccn1)C=C | 4 | 4 | [0.09858903 0.13671876 0.20932909 0.20507814] | [0.07594393 0.11757813 0.36674017 0.13164064] | 1H NMR | 500 MHz | CDCl3 | 0.95 (t, J = 7.44 Hz, 3H), 1.29-1.34 (m, 1H), 1.38-1.49 (m, 1H), 1.87-1.98 (m, 1H), 2.06 (ddt, J = 13.26, 10.01, 6.29 Hz, 1H), 4.35 (q, J = 7.63 Hz, 1H), 5.06-5.19 (m, 2H), 6.23 (ddd, J = 17.45, 10.01, 8.01 Hz, 1H), 7.50 (d, J = 5.72 Hz, 1H), 7.56-7.63 (m, 1H), 7.66 (t, J = 7.82 Hz, 1H), 7.81 (d, J = 8.01 Hz, 1H), 8.26... | null | [('t', ['7.44Hz'], '3H', 0.95, 0.95), ('m', [], '1H', 1.34, 1.29), ('m', [], '1H', 1.49, 1.38), ('m', [], '1H', 1.98, 1.87), ('ddt', ['13.26Hz', '10.01Hz', '6.29Hz'], '1H', 2.06, 2.06), ('q', ['7.63Hz'], '1H', 4.35, 4.35), ('m', [], '2H', 5.19, 5.06), ('ddd', ['17.45Hz', '10.01Hz', '8.01Hz'], '1H', 6.23, 6.23), ('d', [... | 17 | 12 | 17 |
10.1002_anie.201906681 | CCC[C@@H](c1c2c(cccc2)ccn1)C=C | 4 | 4 | [0.09858903 0.13671876 0.20932909 0.20507814] | [0.07594393 0.11757813 0.36674017 0.13164064] | 13C NMR | 126 MHz | CDCl3 | 14.04, 20.75, 36.86, 46.83, 114.89, 119.03, 124.68, 126.80, 126.89, 127.49, 129.59, 136.44, 141.21, 141.95, 163.25 | null | [(14.04, None, None), (20.75, None, None), (36.86, None, None), (46.83, None, None), (114.89, None, None), (119.03, None, None), (124.68, None, None), (126.8, None, None), (126.89, None, None), (127.49, None, None), (129.59, None, None), (136.44, None, None), (141.21, None, None), (141.95, None, None), (163.25, None, N... | 15 | 15 | 15 |
10.1002_anie.201906681 | CCC[C@@H](c1c2c(cccc2)cc(Br)n1)C=C | 4 | 4 | [0.08284793 0.36171876 0.20463438 0.43515627] | [0.07235385 0.35937504 0.92347821 0.51406251] | 1H NMR | 500 MHz | CDCl3 | 0.92 (t, J = 7.32 Hz, 3H), 1.27-1.33 (m, 1H), 1.36-1.42 (m, 1H), 1.82-1.95 (m, 1H), 2.02 (ddt, J = 13.16, 10.01, 6.53 Hz, 1H), 4.29 (q, J = 7.63 Hz, 1H), 5.03-5.16 (m, 2H), 6.16 (ddd, J = 17.45, 10.01, 8.01 Hz, 1H), 7.65 (ddd, J = 8.49, 6.96, 0.95 Hz, 1H), 7.77 (ddd, J = 8.39, 7.06, 0.95 Hz, 1H), 8.19 (d, J = 8.39 Hz, ... | null | [('t', ['7.32Hz'], '3H', 0.92, 0.92), ('m', [], '1H', 1.33, 1.27), ('m', [], '1H', 1.42, 1.36), ('m', [], '1H', 1.95, 1.82), ('ddt', ['13.16Hz', '10.01Hz', '6.53Hz'], '1H', 2.02, 2.02), ('q', ['7.63Hz'], '1H', 4.29, 4.29), ('m', [], '2H', 5.16, 5.03), ('ddd', ['17.45Hz', '10.01Hz', '8.01Hz'], '1H', 6.16, 6.16), ('ddd',... | 16 | 11 | 16 |
10.1002_anie.201906681 | CCC[C@@H](c1c2c(cccc2)cc(Br)n1)C=C | 4 | 4 | [0.08284793 0.36171876 0.20463438 0.43515627] | [0.07235385 0.35937504 0.92347821 0.51406251] | 13C NMR | 125 MHz | CDCl3 | 14.03, 20.73, 36.78, 46.76, 115.22, 117.74, 125.09, 126.86, 127.86, 128.17, 130.90, 134.99, 140.82, 143.70, 162.89 | null | [(14.03, None, None), (20.73, None, None), (36.78, None, None), (46.76, None, None), (115.22, None, None), (117.74, None, None), (125.09, None, None), (126.86, None, None), (127.86, None, None), (128.17, None, None), (130.9, None, None), (134.99, None, None), (140.82, None, None), (143.7, None, None), (162.89, None, No... | 15 | 15 | 15 |
10.1002_anie.201906681 | CCC[C@H](c1ncc(C#Cc2ccccc2)c2c1cccc2)C=C | 5 | 5 | [0.07856745 0.10781251 0.183232 0.22675782] | [0.1941403 0.10527344 0.92237353 0.24121096] | 1H NMR | 400 MHz | CDCl3 | 0.93 (t, J = 7.32 Hz, 3H), 1.27-1.34 (m, 1H), 1.38-1.46 (m, 1H), 1.81-1.96 (m, 1H), 1.97-2.12 (m, 1H), 4.34 (q, J = 7.73 Hz, 1H), 5.04-5.20 (m, 2H), 6.20 (ddd, J = 17.40, 10.07, 7.93 Hz, 1H), 7.29-7.49 (m, 3H), 7.60-7.70 (m, 3H), 7.77 (t, J = 7.63 Hz, 1H), 8.27 (d, J = 8.54 Hz, 1H), 8.38 (d, J = 8.55 Hz, 1H), 8.75 (s, ... | null | [('t', ['7.32Hz'], '3H', 0.93, 0.93), ('m', [], '1H', 1.34, 1.27), ('m', [], '1H', 1.46, 1.38), ('m', [], '1H', 1.96, 1.81), ('m', [], '1H', 2.12, 1.97), ('q', ['7.73Hz'], '1H', 4.34, 4.34), ('m', [], '2H', 5.2, 5.04), ('ddd', ['17.40Hz', '10.07Hz', '7.93Hz'], '1H', 6.2, 6.2), ('m', [], '3H', 7.49, 7.29), ('m', [], '3H... | 21 | 14 | 21 |
10.1002_anie.201906681 | CCC[C@H](c1ncc(C#Cc2ccccc2)c2c1cccc2)C=C | 5 | 5 | [0.07856745 0.10781251 0.183232 0.22675782] | [0.1941403 0.10527344 0.92237353 0.24121096] | 13C NMR | 100 MHz | CDCl3 | 14.05, 20.75, 36.81, 46.94, 84.94, 96.00, 114.12, 115.17, 123.00, 124.99, 126.04, 127.50, 128.43, 128.60, 130.33, 131.67, 136.04, 140.90, 145.54, 163.25 | null | [(14.05, None, None), (20.75, None, None), (36.81, None, None), (46.94, None, None), (84.94, None, None), (96.0, None, None), (114.12, None, None), (115.17, None, None), (123.0, None, None), (124.99, None, None), (126.04, None, None), (127.5, None, None), (128.43, None, None), (128.6, None, None), (130.33, None, None),... | 23 | 21 | 20 |
10.1002_anie.201906681 | CCC[C@@H](c1ncc(-c2ccccc2)c2c1cccc2)C=C | 5 | 5 | [0.08699032 0.32226562 0.19717807 0.4136719 ] | [0.07511545 0.31406252 0.92458289 0.46875004] | 1H NMR | 400 MHz | CDCl3 | 0.99 (t, J = 7.63 Hz, 3H), 1.39 (m, 1H), 1.45-1.55 (m, 1H), 1.93-2.05 (m, 1H), 2.07-2.19 (m, 1H), 4.42 (q, J = 7.32 Hz, 1H), 5.12-5.28 (m, 2H), 6.29 (ddd, J = 17.55, 9.61, 8.24 Hz, 1H), 7.44-7.57 (m, 5H), 7.60-7.69 (m, 2H), 7.89-7.98 (m, 1H), 8.35 (d, J = 5.49 Hz, 1H), 8.49 (s, 1H) | null | [('t', ['7.63Hz'], '3H', 0.99, 0.99), ('m', [], '1H', 1.39, 1.39), ('m', [], '1H', 1.55, 1.45), ('m', [], '1H', 2.05, 1.93), ('m', [], '1H', 2.19, 2.07), ('q', ['7.32Hz'], '1H', 4.42, 4.42), ('m', [], '2H', 5.28, 5.12), ('ddd', ['17.55Hz', '9.61Hz', '8.24Hz'], '1H', 6.29, 6.29), ('m', [], '5H', 7.57, 7.44), ('m', [], '... | 21 | 14 | 21 |
10.1002_anie.201906681 | CCC[C@@H](c1ncc(-c2ccccc2)c2c1cccc2)C=C | 5 | 5 | [0.08699032 0.32226562 0.19717807 0.4136719 ] | [0.07511545 0.31406252 0.92458289 0.46875004] | 13C NMR | 100 MHz | CDCl3 | 14.08, 20.82, 36.90, 46.88, 114.98, 124.86, 125.72, 126.37, 126.73, 127.64, 128.46, 129.68, 130.20, 131.54, 134.83, 137.42, 141.24, 141.78, 162.62 | null | [(14.08, None, None), (20.82, None, None), (36.9, None, None), (46.88, None, None), (114.98, None, None), (124.86, None, None), (125.72, None, None), (126.37, None, None), (126.73, None, None), (127.64, None, None), (128.46, None, None), (129.68, None, None), (130.2, None, None), (131.54, None, None), (134.83, None, No... | 21 | 19 | 19 |
10.1002_anie.201906681 | CCC[C@@H](C=C)c1ncc(-c2ccc(Cl)cc2)c2ccccc12 | 5 | 5 | [0.09624167 0.51093754 0.20118238 0.64687501] | [0.21733774 0.50234376 0.92237353 0.65390631] | 1H NMR | 400 MHz | CDCl3 | 0.95 (t, J = 7.63 Hz, 3H), 1.35 (ddd, J = 13.28, 10.22, 7.02 Hz, 1H), 1.39-1.55 (m, 1H), 1.91-2.00 (m, 1H), 2.02-2.15 (m, 1H), 4.38 (q, J = 7.32 Hz, 1H), 5.06-5.23 (m, 2H), 6.26 (ddd, J = 17.40, 10.07, 7.93 Hz, 1H), 7.36-7.53 (m, 4H), 7.56-7.68 (m, 2H), 7.85 (d, J = 9.77 Hz, 1H), 8.32 (d, J = 9.77 Hz, 1H), 8.42 (s, 1H) | null | [('t', ['7.63Hz'], '3H', 0.95, 0.95), ('ddd', ['13.28Hz', '10.22Hz', '7.02Hz'], '1H', 1.35, 1.35), ('m', [], '1H', 1.55, 1.39), ('m', [], '1H', 2.0, 1.91), ('m', [], '1H', 2.15, 2.02), ('q', ['7.32Hz'], '1H', 4.38, 4.38), ('m', [], '2H', 5.23, 5.06), ('ddd', ['17.40Hz', '10.07Hz', '7.93Hz'], '1H', 6.26, 6.26), ('m', []... | 20 | 13 | 20 |
10.1002_anie.201906681 | CCC[C@@H](C=C)c1ncc(-c2ccc(Cl)cc2)c2ccccc12 | 5 | 5 | [0.09624167 0.51093754 0.20118238 0.64687501] | [0.21733774 0.50234376 0.92237353 0.65390631] | 13C NMR | 100 MHz | CDCl3 | 14.08, 20.80, 36.89, 46.88, 115.08, 124.98, 125.36, 126.37, 126.91, 128.73, 129.92, 130.33, 131.44, 133.84, 134.63, 135.86, 141.13, 141.73, 163.07 | null | [(14.08, None, None), (20.8, None, None), (36.89, None, None), (46.88, None, None), (115.08, None, None), (124.98, None, None), (125.36, None, None), (126.37, None, None), (126.91, None, None), (128.73, None, None), (129.92, None, None), (130.33, None, None), (131.44, None, None), (133.84, None, None), (134.63, None, N... | 21 | 19 | 19 |
10.1002_anie.201906681 | CCC[C@H](C=C)c1ncc(-c2ccc(F)cc2)c2ccccc12 | 5 | 5 | [0.10383607 0.70390628 0.20767213 0.83906254] | [0.21816619 0.70078131 0.92292587 0.85546882] | 1H NMR | 500 MHz | CDCl3 | 0.96 (t, J = 7.44 Hz, 3H), 1.31-1.40 (m, 1H), 1.41-1.53 (m, 1H), 1.85-1.99 (m, 1H), 2.09 (ddt, J = 13.16, 10.20, 6.25 Hz, 1H), 4.39 (q, J = 7.69 Hz, 1H), 5.03-5.22 (m, 2H), 6.24 (ddd, J = 17.45, 10.01, 8.01 Hz, 1H), 7.19 (t, J = 8.77 Hz, 2H), 7.39-7.49 (m, 2H), 7.56-7.67 (m, 2H), 7.79-7.90 (m, 1H), 8.27-8.34 (m, 1H), 8... | null | [('t', ['7.44Hz'], '3H', 0.96, 0.96), ('m', [], '1H', 1.4, 1.31), ('m', [], '1H', 1.53, 1.41), ('m', [], '1H', 1.99, 1.85), ('ddt', ['13.16Hz', '10.20Hz', '6.25Hz'], '1H', 2.09, 2.09), ('q', ['7.69Hz'], '1H', 4.39, 4.39), ('m', [], '2H', 5.22, 5.03), ('ddd', ['17.45Hz', '10.01Hz', '8.01Hz'], '1H', 6.24, 6.24), ('t', ['... | 20 | 13 | 20 |
10.1002_anie.201906681 | CCC[C@H](C=C)c1ncc(-c2ccc(F)cc2)c2ccccc12 | 5 | 5 | [0.10383607 0.70390628 0.20767213 0.83906254] | [0.21816619 0.70078131 0.92292587 0.85546882] | 13C NMR | 125 MHz | CDCl3 | 14.07, 20.81, 36.91, 46.89, 115.21 (d, J = 47.68 Hz, 2C), 115.57, 124.95, 125.47, 126.39, 126.83, 129.83, 130.52, 131.76 (d, J = 7.63 Hz, 2C), 133.36 (d, J = 2.86 Hz, 1C), 134.86, 141.20, 141.85, 162.64 (d, J = 247.0 Hz, 1C), 162.87 | null | [(14.07, None, None), (20.81, None, None), (36.91, None, None), (46.89, None, None), (115.21, 'd', 47.68), (115.57, None, None), (124.95, None, None), (125.47, None, None), (126.39, None, None), (126.83, None, None), (129.83, None, None), (130.52, None, None), (131.76, 'd', 7.63), (133.36, 'd', 2.86), (134.86, None, No... | 21 | 19 | 19 |
10.1002_anie.201906681 | CCC[C@H](C=C)c1ncc(-c2cccc(C(F)(F)F)c2)c2ccccc12 | 6 | 6 | [0.088164 0.11347657 0.21512845 0.23300782] | [0.07511545 0.10605469 0.92347821 0.29414063] | 1H NMR | 500 MHz | CDCl3 | 0.98 (t, J = 7.25 Hz, 3H), 1.32-1.41 (m, 1H), 1.43-1.53 (m, 1H), 1.92-2.02 (m, 1H), 2.07-2.16 (m, 1H), 4.42 (q, J = 7.63 Hz, 1H), 5.11-5.23 (m, 2H), 6.26 (ddd, J = 17.45, 10.01, 8.01 Hz, 1H), 7.62-7.68 (m, 3H), 7.68-7.71 (m, 1H), 7.74 (d, J = 7.63 Hz, 1H), 7.77-7.84 (m, 2H), 8.34-8.39 (m, 1H), 8.47 (s, 1H) | null | [('t', ['7.25Hz'], '3H', 0.98, 0.98), ('m', [], '1H', 1.41, 1.32), ('m', [], '1H', 1.53, 1.43), ('m', [], '1H', 2.02, 1.92), ('m', [], '1H', 2.16, 2.07), ('q', ['7.63Hz'], '1H', 4.42, 4.42), ('m', [], '2H', 5.23, 5.11), ('ddd', ['17.45Hz', '10.01Hz', '8.01Hz'], '1H', 6.26, 6.26), ('m', [], '3H', 7.68, 7.62), ('m', [], ... | 20 | 15 | 20 |
10.1002_anie.201906681 | CCC[C@H](C=C)c1ncc(-c2cccc(C(F)(F)F)c2)c2ccccc12 | 6 | 6 | [0.088164 0.11347657 0.21512845 0.23300782] | [0.07511545 0.10605469 0.92347821 0.29414063] | 13C NMR | 125 MHz | CDCl3 | 14.07, 20.82, 36.93, 46.95, 115.13, 124.55 (q, J = 3.81 Hz, 1C), 125.15, 126.42, 126.59 (q, J = 265.12 Hz, 1C), 126.94(q, J = 3.81 Hz, 1C), 129.06, 130.12, 130.18, 131.04 (q, J = 32.43 Hz, 1C), 133.49, 134.57, 138.35, 141.12, 141.90, 163.54 | null | [(14.07, None, None), (20.82, None, None), (36.93, None, None), (46.95, None, None), (115.13, None, None), (124.55, 'q', 3.81), (125.15, None, None), (126.42, None, None), (126.59, 'q', 265.12), (126.94, 'q', 3.81), (129.06, None, None), (130.12, None, None), (130.18, None, None), (131.04, 'q', 32.43), (133.49, None, N... | 22 | 22 | 20 |
10.1002_anie.201906681 | CCC[C@@H](C=C)c1ncc(-c2ccccc2Br)c2ccccc12 | 6 | 6 | [0.08305505 0.33984379 0.1969019 0.45468752] | [0.07622009 0.32968752 0.92237353 0.50078128] | 1H NMR | 400 MHz | CDCl3 | 0.96 (t, J = 7.63 Hz, 3H), 1.28-1.57 (m, 2H), 1.85-2.15 (m, 2H), 4.39 (q, J = 7.53 Hz, 1H), 5.02-5.25 (m, 2H), 6.17 (ddd, J = 17.52, 9.75, 7.97 Hz, 1H), 7.29-7.40 (m, 2H), 7.40-7.52 (m, 2H), 7.56-7.66 (m, 2H), 7.75 (d, J = 7.93 Hz, 1H), 8.26-8.36 (m, 1H), 8.39 (s, 1H) | null | [('t', ['7.63Hz'], '3H', 0.96, 0.96), ('m', [], '2H', 1.57, 1.28), ('m', [], '2H', 2.15, 1.85), ('q', ['7.53Hz'], '1H', 4.39, 4.39), ('m', [], '2H', 5.25, 5.02), ('ddd', ['17.52Hz', '9.75Hz', '7.97Hz'], '1H', 6.17, 6.17), ('m', [], '2H', 7.4, 7.29), ('m', [], '2H', 7.52, 7.4), ('m', [], '2H', 7.66, 7.56), ('d', ['7.93H... | 20 | 15 | 20 |
10.1002_anie.201906681 | CCC[C@@H](c1c2c(cccc2)c(C2CC2)cn1)C=C | 6 | 6 | [0.07677241 0.53828129 0.17978 0.63437506] | [0.07511545 0.53671877 0.92237353 0.70859381] | 1H NMR | 500 MHz | CDCl3 | 0.73-0.82 (m, 2H), 0.92 (t, J = 7.44 Hz, 3H), 1.06 (d, J = 8.39 Hz, 2H), 1.27-1.35 (m, 1H), 1.36-1.46 (m, 1H), 1.82-1.94 (m, 1H), 1.97-2.07 (m, 1H), 2.15-2.24 (m, 1H), 4.30 (q, J = 7.63 Hz, 1H), 5.02-5.16 (m, 2H), 6.19 (dt, J = 17.45, 9.01 Hz, 1H), 7.60 (t, J = 7.82 Hz, 1H), 7.66-7.76 (m, 1H), 8.25 (d, J = 8.39 Hz, 1H)... | null | [('m', [], '2H', 0.82, 0.73), ('t', ['7.44Hz'], '3H', 0.92, 0.92), ('d', ['8.39Hz'], '2H', 1.06, 1.06), ('m', [], '1H', 1.35, 1.27), ('m', [], '1H', 1.46, 1.36), ('m', [], '1H', 1.94, 1.82), ('m', [], '1H', 2.07, 1.97), ('m', [], '1H', 2.24, 2.15), ('q', ['7.63Hz'], '1H', 4.3, 4.3), ('m', [], '2H', 5.16, 5.02), ('dt', ... | 21 | 13 | 21 |
10.1002_anie.201906681 | CCC[C@@H](c1c2c(cccc2)c(C2CC2)cn1)C=C | 6 | 6 | [0.07677241 0.53828129 0.17978 0.63437506] | [0.07511545 0.53671877 0.92237353 0.70859381] | 13C NMR | 125 MHz | CDCl3 | 5.65, 5.76, 10.73, 14.11, 20.83, 36.89, 46.74, 114.81, 124.31, 125.09, 126.06, 126.55, 129.44, 130.04, 136.8, 140.38, 141.40, 161.73 | null | [(5.65, None, None), (5.76, None, None), (10.73, None, None), (14.11, None, None), (20.83, None, None), (36.89, None, None), (46.74, None, None), (114.81, None, None), (124.31, None, None), (125.09, None, None), (126.06, None, None), (126.55, None, None), (129.44, None, None), (130.04, None, None), (136.8, None, None),... | 18 | 17 | 18 |
10.1002_anie.201906681 | CCC[C@@H](c1c2c(c(Br)ccc2)ccn1)C=C | 6 | 6 | [0.07815321 0.74765631 0.18281776 0.83281253] | [0.05578427 0.74531254 0.92513513 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 0.93 (t, J = 7.33 Hz, 3H), 1.26-1.33 (m, 1H), 1.34-1.47 (m, 1H), 1.85-1.96 (m, 1H), 1.97-2.09 (m, 1H), 4.32 (q, J = 7.48 Hz, 1H), 5.03-5.15 (m, 2H), 6.18 (ddd, J = 17.17, 10.30, 8.24 Hz, 1H), 7.39-7.48 (m, 1H), 7.89 (d, J = 5.95 Hz, 1H), 7.95 (d, J = 7.78 Hz, 1H), 8.23 (d, J = 8.70 Hz, 1H), 8.61 (d, J = 5.95 Hz, 1H) | null | [('t', ['7.33Hz'], '3H', 0.93, 0.93), ('m', [], '1H', 1.33, 1.26), ('m', [], '1H', 1.47, 1.34), ('m', [], '1H', 1.96, 1.85), ('m', [], '1H', 2.09, 1.97), ('q', ['7.48Hz'], '1H', 4.32, 4.32), ('m', [], '2H', 5.15, 5.03), ('ddd', ['17.17Hz', '10.30Hz', '8.24Hz'], '1H', 6.18, 6.18), ('m', [], '1H', 7.48, 7.39), ('d', ['5.... | 16 | 11 | 16 |
10.1002_anie.201906681 | CCC[C@@H](c1c2c(c(Br)ccc2)ccn1)C=C | 6 | 6 | [0.07815321 0.74765631 0.18281776 0.83281253] | [0.05578427 0.74531254 0.92513513 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 14.04, 20.74, 36.92, 46.99, 115.21, 117.91, 122.56, 124.48, 127.17, 127.94, 133.46, 135.52, 140.96, 143.32, 163.66 | null | [(14.04, None, None), (20.74, None, None), (36.92, None, None), (46.99, None, None), (115.21, None, None), (117.91, None, None), (122.56, None, None), (124.48, None, None), (127.17, None, None), (127.94, None, None), (133.46, None, None), (135.52, None, None), (140.96, None, None), (143.32, None, None), (163.66, None, ... | 15 | 15 | 15 |
10.1002_anie.201906681 | c1(CC[C@H](C=C)c2nccc3ccccc23)ccccc1 | 7 | 7 | [0.08312409 0.14589844 0.20297742 0.21035158] | [0.07235385 0.10556641 0.92237353 0.26054689] | 1H NMR | 400 MHz | CDCl3 | 2.18-2.33 (m, 1H), 2.35-2.51 (m, 1H), 2.60-2.73 (m, 2H), 4.32 (q, J = 7.52 Hz, 1H), 5.05-5.27 (m, 2H), 6.23 (dt, J = 18.04, 9.02 Hz, 1H), 7.11-7.21 (m, 3H), 7.21-7.32 (m, 2H), 7.46-7.57 (m, 2H), 7.63 (t, J = 7.52 Hz, 1H), 7.79 (d, J = 8.27 Hz, 1H), 8.04 (d, J = 8.27 Hz, 1H), 8.51 (d, J = 6.01 Hz, 1H) | null | [('m', [], '1H', 2.33, 2.18), ('m', [], '1H', 2.51, 2.35), ('m', [], '2H', 2.73, 2.6), ('q', ['7.52Hz'], '1H', 4.32, 4.32), ('m', [], '2H', 5.27, 5.05), ('dt', ['18.04Hz', '9.02Hz'], '1H', 6.23, 6.23), ('m', [], '3H', 7.21, 7.11), ('m', [], '2H', 7.32, 7.21), ('m', [], '2H', 7.57, 7.46), ('t', ['7.52Hz'], '1H', 7.63, 7... | 19 | 14 | 19 |
10.1002_anie.201906681 | c1(CC[C@H](C=C)c2nccc3ccccc23)ccccc1 | 7 | 7 | [0.08312409 0.14589844 0.20297742 0.21035158] | [0.07235385 0.10556641 0.92237353 0.26054689] | 13C NMR | 100 MHz | CDCl3 | 33.60, 36.05, 46.11, 115.52, 119.20, 124.62, 125.71, 126.76, 126.94, 127.48, 128.23, 128.56, 129.64, 136.45, 140.79, 141.96, 142.08, 162.69 | null | [(33.6, None, None), (36.05, None, None), (46.11, None, None), (115.52, None, None), (119.2, None, None), (124.62, None, None), (125.71, None, None), (126.76, None, None), (126.94, None, None), (127.48, None, None), (128.23, None, None), (128.56, None, None), (129.64, None, None), (136.45, None, None), (140.79, None, N... | 20 | 18 | 18 |
10.1002_anie.201906681 | CC(C)(C)[Si](C)(C)OC[C@H](C=C)c1c2c(cccc2)ccn1 | 7 | 7 | [0.08008633 0.29804688 0.20297742 0.3589844 ] | [0.07566777 0.27968751 0.62743495 0.29414063] | 1H NMR | 500 MHz | CDCl3 | -0.16 (s, 3H),-0.04 (s, 3H), 0.75 (s, 9H), 4.13 (dd, J = 9.73, 7.06 Hz, 1H), 4.20 (dd, J = 9.92, 6.87 Hz, 1H), 4.60 (q, J = 7.25 Hz, 1H), 5.15-5.21 (m, 2H), 6.26 (ddd, J = 16.78, 10.87, 7.82 Hz, 1H), 7.52 (d, J = 5.72 Hz, 1H), 7.59 (t, J = 7.06 Hz, 1H), 7.66 (t, J = 7.25 Hz, 1H), 7.80 (d, J = 8.01 Hz, 1H), 8.29 (d, J =... | null | [('s', [], '3H', -0.16, -0.16), ('s', [], '3H', -0.04, -0.04), ('s', [], '9H', 0.75, 0.75), ('dd', ['9.73Hz', '7.06Hz'], '1H', 4.13, 4.13), ('dd', ['9.92Hz', '6.87Hz'], '1H', 4.2, 4.2), ('q', ['7.25Hz'], '1H', 4.6, 4.6), ('m', [], '2H', 5.21, 5.15), ('ddd', ['16.78Hz', '10.87Hz', '7.82Hz'], '1H', 6.26, 6.26), ('d', ['5... | 27 | 12 | 27 |
10.1002_anie.201906681 | CC(C)(C)[Si](C)(C)OC[C@H](C=C)c1c2c(cccc2)ccn1 | 7 | 7 | [0.08008633 0.29804688 0.20297742 0.3589844 ] | [0.07566777 0.27968751 0.62743495 0.29414063] | 13C NMR | 125 MHz | CDCl3 | 18.11, 25.72, 49.45, 66.93, 116.69, 119.29, 125.23, 126.89, 127.23, 127.59, 129.65, 136.26, 138.31, 141.82, 161.38 | null | [(18.11, None, None), (25.72, None, None), (49.45, None, None), (66.93, None, None), (116.69, None, None), (119.29, None, None), (125.23, None, None), (126.89, None, None), (127.23, None, None), (127.59, None, None), (129.65, None, None), (136.26, None, None), (138.31, None, None), (141.82, None, None), (161.38, None, ... | 19 | 16 | 15 |
10.1002_anie.201906681 | C=C[C@H](c1nccc2ccccc12)C1CCCCC1 | 7 | 7 | [0.09389432 0.49296878 0.19855887 0.57890628] | [0.07456314 0.48632816 0.92182129 0.64140628] | 1H NMR | 400 MHz | CDCl3 | 0.76-1.06 (m, 2H), 1.13-1.23 (m, 2H), 1.23-1.33 (m, 2H), 1.51-1.71 (m, 2H), 1.73-1.83 (m, 1H), 1.95-2.21 (m, 2H), 4.03 (t, J = 9.16 Hz, 1H), 4.96-5.25 (m, 2H), 6.24 (dt, J = 17.24, 9.69 Hz, 1H), 7.48 (d, J = 5.49 Hz, 1H), 7.54-7.74 (m, 2H), 7.80 (d, J = 7.93 Hz, 1H), 8.25 (d, J = 8.54 Hz, 1H), 8.52 (d, J = 5.49 Hz, 1H) | null | [('m', [], '2H', 1.06, 0.76), ('m', [], '2H', 1.23, 1.13), ('m', [], '2H', 1.33, 1.23), ('m', [], '2H', 1.71, 1.51), ('m', [], '1H', 1.83, 1.73), ('m', [], '2H', 2.21, 1.95), ('t', ['9.16Hz'], '1H', 4.03, 4.03), ('m', [], '2H', 5.25, 4.96), ('dt', ['17.24Hz', '9.69Hz'], '1H', 6.24, 6.24), ('d', ['5.49Hz'], '1H', 7.48, ... | 21 | 13 | 21 |
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