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_c6cc06743c | C(C1(C(OC)=O)CC=C(CCC)C1N(CC)CC)(OC)=O | 6 | 6 | [0.13669908 0.20546876 0.27533128 0.30546878] | [0.31040356 0.1888672 0.88150191 0.31425784] | 13C NMR | 100 MHz | CDCl3 | 172.9, 170.2, 143.9, 122.9, 73.1, 64.9, 52.4, 52.0, 38.9, 32.5, 20.6, 14.8, 14.0 | null | [(172.9, None, None), (170.2, None, None), (143.9, None, None), (122.9, None, None), (73.1, None, None), (64.9, None, None), (52.4, None, None), (52.0, None, None), (38.9, None, None), (32.5, None, None), (20.6, None, None), (14.8, None, None), (14.0, None, None)] | 16 | 12 | 13 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(CSC)C1N(CC)CC | 6 | 6 | [0.13393749 0.63437506 0.26677032 0.71796879] | [0.15520178 0.74375006 0.68432387 0.75937506] | 1H NMR | 400 MHz | CDCl3 | 5.57 (m, 1H), 4.83-4.84 (m, 1H), 3.70-3.71 (m, 6H), 3.39 (dd, J = 1.9 Hz, J = 17.9 Hz, 1H), 3.28 (d, J = 14.3 Hz, 1H), 2.99-3.04 (m, 1H), 2.45-2.64 (m, 5H), 2.00 (s, 3H), 0.97 (m, 6H) | null | [('m', [], '1H', 5.57, 5.57), ('m', [], '1H', 4.84, 4.83), ('m', [], '6H', 3.71, 3.7), ('dd', "['1.9Hz', '17.9Hz']", '1H', 3.39, 3.39), ('d', ['14.3Hz'], '1H', 3.28, 3.28), ('m', [], '1H', 3.04, 2.99), ('m', [], '5H', 2.64, 2.45), ('s', [], '3H', 2.0, 2.0), ('m', [], '6H', 0.97, 0.97)] | 25 | 8 | 25 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(CSC)C1N(CC)CC | 6 | 6 | [0.13393749 0.63437506 0.26677032 0.71796879] | [0.15520178 0.74375006 0.68432387 0.75937506] | 13C NMR | 100 MHz | CDCl3 | 172.6, 170.0, 139.5, 127.1, 71.3, 64.7, 52.5, 52.1, 39.1, 33.5, 14.9, 14.6 | null | [(172.6, None, None), (170.0, None, None), (139.5, None, None), (127.1, None, None), (71.3, None, None), (64.7, None, None), (52.5, None, None), (52.1, None, None), (39.1, None, None), (33.5, None, None), (14.9, None, None), (14.6, None, None)] | 15 | 11 | 12 |
10.1039_c6cc06743c | CCN(CC)C1C(c2ccccc2)=CCC1(C(=O)OC)C(=O)OC | 6 | 6 | [0.14028915 0.80859382 0.27284583 0.90859376] | [0.30819428 0.7996094 0.88150191 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.48 (m, 2H), 7.29-7.33 (m, 2H), 7.25-7.26 (m, 1H), 5.91 (t, J = 2.2 Hz, 1H), 5.30 (d, J = 1.7 Hz, 1H), 3.73-3.74 (m, 6H), 3.54 (td, J = 2.1 Hz, J = 18.2 Hz, 1H), 2.81 (dd, J = 3.2 Hz, J = 18.2 Hz, 1H), 2.47-2.55 (m, 2H), 2.37-2.40 (m, 2H), 0.88-0.91 (m, 6H) | null | [('m', [], '2H', 7.48, 7.45), ('m', [], '2H', 7.33, 7.29), ('m', [], '1H', 7.26, 7.25), ('t', ['2.2Hz'], '1H', 5.91, 5.91), ('d', ['1.7Hz'], '1H', 5.3, 5.3), ('m', [], '6H', 3.74, 3.73), ('td', "['2.1Hz', '18.2Hz']", '1H', 3.54, 3.54), ('dd', "['3.2Hz', '18.2Hz']", '1H', 2.81, 2.81), ('m', [], '2H', 2.55, 2.47), ('m', ... | 25 | 9 | 25 |
10.1039_c6cc06743c | CCN(CC)C1C(c2ccccc2)=CCC1(C(=O)OC)C(=O)OC | 6 | 6 | [0.14028915 0.80859382 0.27284583 0.90859376] | [0.30819428 0.7996094 0.88150191 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 172.7, 169.9, 143.5, 136.8, 128.2, 127.5, 127.0, 126.0, 72.1, 65.3, 52.6, 52.2, 39.5, 14.7 | null | [(172.7, None, None), (169.9, None, None), (143.5, None, None), (136.8, None, None), (128.2, None, None), (127.5, None, None), (127.0, None, None), (126.0, None, None), (72.1, None, None), (65.3, None, None), (52.6, None, None), (52.2, None, None), (39.5, None, None), (14.7, None, None)] | 19 | 13 | 14 |
10.1039_c6cc06743c | CCOC(=O)C1(C(=O)OCC)CC=C(Cc2ccccc2)C1N(CC)CC | 8 | 8 | [0.1372514 0.42890626 0.26262792 0.51328127] | [0.11543478 0.40625004 0.88260659 0.59375004] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.31 (m, 2H), 7.18-7.22 (m, 3H), 5.19 (m, 1H), 4.58 (s, 1H), 4.18-4.26 (m, 2H), 4.02-4.13 (m, 2H), 3.48 (d, J = 16.2 Hz, 1H), 3.25-3.36 (m, 2H), 2.51-2.57 (m, 5H), 1.24 (t, J = 7.2 Hz, 3H), 1.21 (t, J = 7.1 Hz, 3H), 0.95 (t, J = 7.0 Hz, 6H) | null | [('m', [], '2H', 7.31, 7.28), ('m', [], '3H', 7.22, 7.18), ('m', [], '1H', 5.19, 5.19), ('s', [], '1H', 4.58, 4.58), ('m', [], '2H', 4.26, 4.18), ('m', [], '2H', 4.13, 4.02), ('d', ['16.2Hz'], '1H', 3.48, 3.48), ('m', [], '2H', 3.36, 3.25), ('m', [], '5H', 2.57, 2.51), ('t', ['7.2Hz'], '3H', 1.24, 1.24), ('t', ['7.1Hz'... | 31 | 11 | 31 |
10.1039_c6cc06743c | CCOC(=O)C1(C(=O)OCC)CC=C(Cc2ccccc2)C1N(CC)CC | 8 | 8 | [0.1372514 0.42890626 0.26262792 0.51328127] | [0.11543478 0.40625004 0.88260659 0.59375004] | 13C NMR | 100 MHz | CDCl3 | 172.3, 169.8, 143.2, 139.1, 129.1, 128.2, 126.0, 125.7, 72.9, 64.9, 61.1, 60.8, 39.0, 36.9, 14.9, 14.0 | null | [(172.3, None, None), (169.8, None, None), (143.2, None, None), (139.1, None, None), (129.1, None, None), (128.2, None, None), (126.0, None, None), (125.7, None, None), (72.9, None, None), (64.9, None, None), (61.1, None, None), (60.8, None, None), (39.0, None, None), (36.9, None, None), (14.9, None, None), (14.0, None... | 22 | 15 | 16 |
10.1039_c6cc06743c | CC(C)OC(=O)C1(C(=O)OC(C)C)CC=C(Cc2ccccc2)C1N(CC)CC | 8 | 8 | [0.14277459 0.65859376 0.27284583 0.74375006] | [0.30626117 0.64218756 0.88260659 0.76406251] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.31 (m, 2H), 7.18-7.22 (m, 3H), 5.19 (m, 1H), 5.00 (qd, J = 6.3 Hz, J = 12.6 Hz, 2H), 4.60 (s, 1H), 3.46-3.50 (m, 1H), 3.25-3.35 (m, 2H), 2.49-2.59 (m, 5H), 1.19-1.26 (m, 12H), 0.96 (t, J = 7.1 Hz, 6H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '3H', 7.22, 7.18), ('m', [], '1H', 5.19, 5.19), ('qd', "['6.3Hz', '12.6Hz']", '2H', 5.0, 5.0), ('s', [], '1H', 4.6, 4.6), ('m', [], '1H', 3.5, 3.46), ('m', [], '2H', 3.35, 3.25), ('m', [], '5H', 2.59, 2.49), ('m', [], '12H', 1.26, 1.19), ('t', ['7.1Hz'], '6H', 0.96, 0.96)] | 35 | 11 | 35 |
10.1039_c6cc06743c | CC(C)OC(=O)C1(C(=O)OC(C)C)CC=C(Cc2ccccc2)C1N(CC)CC | 8 | 8 | [0.14277459 0.65859376 0.27284583 0.74375006] | [0.30626117 0.64218756 0.88260659 0.76406251] | 13C NMR | 100 MHz | CDCl3 | 171.8, 169.3, 143.1, 139.2, 129.1, 128.2, 126.0, 125.8, 72.3, 68.4, 68.3, 65.0, 39.3, 37.0, 21.8, 21.7, 21.5, 21.5, 14.6 | null | [(171.8, None, None), (169.3, None, None), (143.1, None, None), (139.2, None, None), (129.1, None, None), (128.2, None, None), (126.0, None, None), (125.8, None, None), (72.3, None, None), (68.4, None, None), (68.3, None, None), (65.0, None, None), (39.3, None, None), (37.0, None, None), (21.8, None, None), (21.7, None... | 24 | 15 | 19 |
10.1039_c6cc06743c | c1(CC2=CCC(C(OC(C)(C)C)=O)(C(OC(C)(C)C)=O)C2N(CC)CC)ccccc1 | 9 | 9 | [0.14028915 0.12988282 0.27339817 0.21386721] | [0.30929893 0.11015625 0.88260659 0.23046877] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.31 (m, 2H), 7.18-7.21 (m, 3H), 5.16 (m, 1H), 4.47 (s, 1H), 3.44-3.48 (m, 1H), 3.19-3.28 (m, 2H), 2.45-2.60 (m, 5H), 1.46 (s, 9H), 1.42 (s, 9H), 0.98 (t, J = 7.0 Hz, 6H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '3H', 7.21, 7.18), ('m', [], '1H', 5.16, 5.16), ('s', [], '1H', 4.47, 4.47), ('m', [], '1H', 3.48, 3.44), ('m', [], '2H', 3.28, 3.19), ('m', [], '5H', 2.6, 2.45), ('s', [], '9H', 1.46, 1.46), ('s', [], '9H', 1.42, 1.42), ('t', ['7.0Hz'], '6H', 0.98, 0.98)] | 39 | 10 | 39 |
10.1039_c6cc06743c | c1(CC2=CCC(C(OC(C)(C)C)=O)(C(OC(C)(C)C)=O)C2N(CC)CC)ccccc1 | 9 | 9 | [0.14028915 0.12988282 0.27339817 0.21386721] | [0.30929893 0.11015625 0.88260659 0.23046877] | 13C NMR | 100 MHz | CDCl3 | 171.4, 168.8, 143.1, 139.2, 129.1, 128.2, 126.0, 125.8, 80.6, 80.4, 71.9, 66.3, 39.1, 37.1, 28.0, 27.8, 14.5 | null | [(171.4, None, None), (168.8, None, None), (143.1, None, None), (139.2, None, None), (129.1, None, None), (128.2, None, None), (126.0, None, None), (125.8, None, None), (80.6, None, None), (80.4, None, None), (71.9, None, None), (66.3, None, None), (39.1, None, None), (37.1, None, None), (28.0, None, None), (27.8, None... | 26 | 15 | 17 |
10.1002_anie.201610990 | c1(/C=C/[C@H](C)O)ccccc1 | 1 | 1 | [0.14811582 0.71406255 0.26691177 0.75468753] | [0.14457721 0.76562508 0.85330888 0.88906252] | 1H NMR | 400 MHz | CD3OD | 7.40 (dd, J = 8.1, 0.9 Hz, 2H), 7.34-7.27 (m, 2H), 7.26-7.18 (m, 1H), 6.57 (d, J = 15.9 Hz, 1H), 6.28 (dd, J = 15.9, 6.2 Hz, 1H), 4.42 (m, 1H), 1.34 (d, J = 6.4 Hz, 3H) | null | [('dd', ['8.1Hz', '0.9Hz'], '2H', 7.4, 7.4), ('m', [], '2H', 7.34, 7.27), ('m', [], '1H', 7.26, 7.18), ('d', ['15.9Hz'], '1H', 6.57, 6.57), ('dd', ['15.9Hz', '6.2Hz'], '1H', 6.28, 6.28), ('m', [], '1H', 4.42, 4.42), ('d', ['6.4Hz'], '3H', 1.34, 1.34)] | 12 | 8 | 11 |
10.1002_anie.201610990 | c1(/C=C/[C@H](C)O)ccccc1 | 1 | 1 | [0.14811582 0.71406255 0.26691177 0.75468753] | [0.14457721 0.76562508 0.85330888 0.88906252] | 13C NMR | 101 MHz | CD3OD | 138.4, 134.7, 130.1, 129.5, 128.4, 127.3, 69.3, 23.6 | null | [(138.4, None, None), (134.7, None, None), (130.1, None, None), (129.5, None, None), (128.4, None, None), (127.3, None, None), (69.3, None, None), (23.6, None, None)] | 10 | 8 | 8 |
10.1002_anie.201610990 | C(=O)(OC)C1C=CC(/C=C/[C@@H](O)C)=CC=1 | 2 | 2 | [0.14786306 0.31132814 0.31999082 0.36757814] | [0.1440717 0.38164066 0.85381442 0.7128907 ] | 1H NMR | 400 MHz | CD3OD | 8.64-7.78 (m, 2H), 7.51 (d, J = 8.3 Hz, 2H), 6.64 (d, J = 16.0 Hz, 1H), 6.45 (dd, J = 16.0, 5.9 Hz, 1H), 4.50-4.33 (m, 1H), 3.90 (s, 3H), 1.35 (d, J = 6.5 Hz, 3H) | null | [('m', [], '2H', 8.64, 7.78), ('d', ['8.3Hz'], '2H', 7.51, 7.51), ('d', ['16.0Hz'], '1H', 6.64, 6.64), ('dd', ['16.0Hz', '5.9Hz'], '1H', 6.45, 6.45), ('m', [], '1H', 4.5, 4.33), ('s', [], '3H', 3.9, 3.9), ('d', ['6.5Hz'], '3H', 1.35, 1.35)] | 14 | 8 | 13 |
10.1002_anie.201610990 | C(=O)(OC)C1C=CC(/C=C/[C@@H](O)C)=CC=1 | 2 | 2 | [0.14786306 0.31132814 0.31999082 0.36757814] | [0.1440717 0.38164066 0.85381442 0.7128907 ] | 13C NMR | 101 MHz | CD3OD | 168.3, 143.3, 138.0, 130.8, 129.9, 128.7, 127.4, 69.0, 52.5, 23.5 | null | [(168.3, None, None), (143.3, None, None), (138.0, None, None), (130.8, None, None), (129.9, None, None), (128.7, None, None), (127.4, None, None), (69.0, None, None), (52.5, None, None), (23.5, None, None)] | 12 | 10 | 10 |
10.1002_anie.201610990 | C(c1ccc(/C=C/[C@H](C)O)cc1)#N | 2 | 2 | [0.14836857 0.72265633 0.31493567 0.78359377] | [0.14457721 0.79765628 0.85533092 0.89140628] | 1H NMR | 400 MHz | CD3OD | 7.65 (d, J = 8.4 Hz, 2H), 7.56 (d, J = 8.3 Hz, 2H), 6.63 (d, J = 16.7 Hz, 1H), 6.48 (dd, J = 16.0, 5.7 Hz, 1H), 4.50-4.39 (m, 1H), 1.33 (d, J = 6.5 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.65, 7.65), ('d', ['8.3Hz'], '2H', 7.56, 7.56), ('d', ['16.7Hz'], '1H', 6.63, 6.63), ('dd', ['16.0Hz', '5.7Hz'], '1H', 6.48, 6.48), ('m', [], '1H', 4.5, 4.39), ('d', ['6.5Hz'], '3H', 1.33, 1.33)] | 11 | 7 | 10 |
10.1002_anie.201610990 | C(c1ccc(/C=C/[C@H](C)O)cc1)#N | 2 | 2 | [0.14836857 0.72265633 0.31493567 0.78359377] | [0.14457721 0.79765628 0.85533092 0.89140628] | 13C NMR | 101 MHz | CD3OD | 143.4, 139.3, 133.5, 128.1, 119.8, 111.4, 68.8, 23.4 | null | [(143.4, None, None), (139.3, None, None), (133.5, None, None), (128.1, None, None), (119.8, None, None), (111.4, None, None), (68.8, None, None), (23.4, None, None)] | 11 | 9 | 8 |
10.1002_anie.201610990 | CC1(C)OB(c2ccc(/C=C/[C@H](C)O)cc2)OC1(C)C | 3 | 3 | [0.14824219 0.36601566 0.33414524 0.43242191] | [0.1440717 0.44609378 0.85381442 0.77890631] | 1H NMR | 400 MHz | CD3OD | 7.69 (d, J = 8.1 Hz, 2H), 7.38 (d, J = 8.0 Hz, 2H), 6.56 (d, J = 15.9 Hz, 1H), 6.34 (dd, J = 15.9, 6.1 Hz, 1H), 4.45-4.35 (m, 1H), 1.32 (s, 12H), 1.31 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.69, 7.69), ('d', ['8.0Hz'], '2H', 7.38, 7.38), ('d', ['15.9Hz'], '1H', 6.56, 6.56), ('dd', ['15.9Hz', '6.1Hz'], '1H', 6.34, 6.34), ('m', [], '1H', 4.45, 4.35), ('s', [], '12H', 1.32, 1.32), ('s', [], '3H', 1.31, 1.31)] | 23 | 8 | 22 |
10.1002_anie.201610990 | CC1(C)OB(c2ccc(/C=C/[C@H](C)O)cc2)OC1(C)C | 3 | 3 | [0.14824219 0.36601566 0.33414524 0.43242191] | [0.1440717 0.44609378 0.85381442 0.77890631] | 13C NMR | 101 MHz | CD3OD | 141.2, 136.1, 136.0, 129.8, 126.7, 84.9, 69.2, 25.2, 23.6 | null | [(141.2, None, None), (136.1, None, None), (136.0, None, None), (129.8, None, None), (126.7, None, None), (84.9, None, None), (69.2, None, None), (25.2, None, None), (23.6, None, None)] | 16 | 10 | 9 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1ccc(Cl)cc1Cl | 3 | 3 | [0.14836857 0.78867194 0.31114431 0.84843753] | [0.14508272 0.86093756 0.85330888 0.90468752] | 1H NMR | 400 MHz | CD3OD | 7.61 (d, J = 8.5 Hz, 1H), 7.43 (d, J = 2.2 Hz, 1H), 7.29 (m, 1H), 7.05-6.72 (m, 1H), 6.35 (dd, J = 15.9, 5.8 Hz, 1H), 4.46 (m, 1H), 1.35 (d, J = 6.5 Hz, 3H) | null | [('d', ['8.5Hz'], '1H', 7.61, 7.61), ('d', ['2.2Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 7.29, 7.29), ('m', [], '1H', 7.05, 6.72), ('dd', ['15.9Hz', '5.8Hz'], '1H', 6.35, 6.35), ('m', [], '1H', 4.46, 4.46), ('d', ['6.5Hz'], '3H', 1.35, 1.35)] | 10 | 8 | 9 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1ccc(Cl)cc1Cl | 3 | 3 | [0.14836857 0.78867194 0.31114431 0.84843753] | [0.14508272 0.86093756 0.85330888 0.90468752] | 13C NMR | 101 MHz | CD3OD | 139.0, 135.2, 134.5, 134.4, 130.1, 129.0, 128.4, 124.6, 69.0, 23.5 | null | [(139.0, None, None), (135.2, None, None), (134.5, None, None), (134.4, None, None), (130.1, None, None), (129.0, None, None), (128.4, None, None), (124.6, None, None), (69.0, None, None), (23.5, None, None)] | 10 | 10 | 10 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1cccc(Br)c1 | 4 | 4 | [0.15317097 0.39179688 0.31645223 0.44726566] | [0.14356618 0.45898441 0.85533092 0.76679692] | 1H NMR | 400 MHz | CD3OD | 7.55 (t, J = 1.7 Hz, 1H), 7.35 (dd, J = 8.2, 1.8 Hz, 2H), 7.27-7.12 (m, 1H), 6.51 (d, J = 16.0 Hz, 1H), 6.30 (dd, J = 15.9, 6.0 Hz, 1H), 4.40 (m, 1H), 1.31 (d, J = 6.5 Hz, 3H) | null | [('t', ['1.7Hz'], '1H', 7.55, 7.55), ('dd', ['8.2Hz', '1.8Hz'], '2H', 7.35, 7.35), ('m', [], '1H', 7.27, 7.12), ('d', ['16.0Hz'], '1H', 6.51, 6.51), ('dd', ['15.9Hz', '6.0Hz'], '1H', 6.3, 6.3), ('m', [], '1H', 4.4, 4.4), ('d', ['6.5Hz'], '3H', 1.31, 1.31)] | 11 | 9 | 10 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1cccc(Br)c1 | 4 | 4 | [0.15317097 0.39179688 0.31645223 0.44726566] | [0.14356618 0.45898441 0.85533092 0.76679692] | 13C NMR | 101 MHz | CD3OD | 140.9, 136.7, 131.3, 131.2, 130.2, 128.4, 126.1, 123.6, 69.0, 23.5 | null | [(140.9, None, None), (136.7, None, None), (131.3, None, None), (131.2, None, None), (130.2, None, None), (128.4, None, None), (126.1, None, None), (123.6, None, None), (69.0, None, None), (23.5, None, None)] | 10 | 10 | 10 |
10.1002_anie.201610990 | C[C@H](O)/C=C/c1cccc(I)c1 | 4 | 4 | [0.14659928 0.77578127 0.28612134 0.8585938 ] | [0.14558825 0.87187503 0.85128684 0.88750003] | 1H NMR | 400 MHz | CD3OD | 7.76 (t, J = 1.6 Hz, 1H), 7.61-7.51 (m, 1H), 7.40 (d, J = 7.8 Hz, 1H), 7.07 (t, J = 7.8 Hz, 1H), 6.52-6.41 (m, 1H), 6.29 (dd, J = 15.9, 6.0 Hz, 1H), 4.41 (m, 1H), 1.33 (d, J = 6.5 Hz, 3H) | null | [('t', ['1.6Hz'], '1H', 7.76, 7.76), ('m', [], '1H', 7.61, 7.51), ('d', ['7.8Hz'], '1H', 7.4, 7.4), ('t', ['7.8Hz'], '1H', 7.07, 7.07), ('m', [], '1H', 6.52, 6.41), ('dd', ['15.9Hz', '6.0Hz'], '1H', 6.29, 6.29), ('m', [], '1H', 4.41, 4.41), ('d', ['6.5Hz'], '3H', 1.33, 1.33)] | 11 | 9 | 10 |
10.1002_anie.201610990 | C[C@H](O)/C=C/c1cccc(I)c1 | 4 | 4 | [0.14659928 0.77578127 0.28612134 0.8585938 ] | [0.14558825 0.87187503 0.85128684 0.88750003] | 13C NMR | 101 MHz | CD3OD | 139.5, 136.0, 135.1, 135.0, 130.0, 127.0, 125.2, 93.8, 67.6, 22.2 | null | [(139.5, None, None), (136.0, None, None), (135.1, None, None), (135.0, None, None), (130.0, None, None), (127.0, None, None), (125.2, None, None), (93.8, None, None), (67.6, None, None), (22.2, None, None)] | 10 | 10 | 10 |
10.1002_anie.201610990 | N(C)(C)C1C=CC(/C=C/[C@@H](O)C)=CC=1 | 5 | 5 | [0.14874771 0.44609378 0.34172796 0.51328127] | [0.14356618 0.52578127 0.85330888 0.8585938 ] | 1H NMR | 400 MHz | CD3OD | 7.26 (d, J = 8.8 Hz, 2H), 6.72 (d, J = 8.8 Hz, 2H), 6.45 (d, J = 15.8 Hz, 1H), 6.05 (dd, J = 15.9, 6.7 Hz, 1H), 4.37 (m, 1H), 2.93 (s, 6H), 1.32 (d, J = 6.4 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 7.26, 7.26), ('d', ['8.8Hz'], '2H', 6.72, 6.72), ('d', ['15.8Hz'], '1H', 6.45, 6.45), ('dd', ['15.9Hz', '6.7Hz'], '1H', 6.05, 6.05), ('m', [], '1H', 4.37, 4.37), ('s', [], '6H', 2.93, 2.93), ('d', ['6.4Hz'], '3H', 1.32, 1.32)] | 17 | 8 | 16 |
10.1002_anie.201610990 | N(C)(C)C1C=CC(/C=C/[C@@H](O)C)=CC=1 | 5 | 5 | [0.14874771 0.44609378 0.34172796 0.51328127] | [0.14356618 0.52578127 0.85330888 0.8585938 ] | 13C NMR | 101 MHz | CD3OD | 151.6, 130.5, 130.3, 128.3, 127.1, 113.8, 69.8, 40.8, 23.8 | null | [(151.6, None, None), (130.5, None, None), (130.3, None, None), (128.3, None, None), (127.1, None, None), (113.8, None, None), (69.8, None, None), (40.8, None, None), (23.8, None, None)] | 12 | 9 | 9 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1ccc2c(c1)OCO2 | 6 | 6 | [0.14723117 0.12753907 0.34223347 0.19492188] | [0.1440717 0.20625001 0.85381442 0.54140627] | 1H NMR | 400 MHz | CD3OD | 6.84 (d, J = 1.7 Hz, 1H), 6.71 (dd, J = 8.0, 1.6 Hz, 1H), 6.63 (d, J = 8.0 Hz, 1H), 6.42-6.26 (m, 1H), 5.99 (dd, J = 15.9, 6.4 Hz, 1H), 5.81 (s, 2H), 4.25 (m, 1H), 1.19 (d, J = 6.4 Hz, 3H) | null | [('d', ['1.7Hz'], '1H', 6.84, 6.84), ('dd', ['8.0Hz', '1.6Hz'], '1H', 6.71, 6.71), ('d', ['8.0Hz'], '1H', 6.63, 6.63), ('m', [], '1H', 6.42, 6.26), ('dd', ['15.9Hz', '6.4Hz'], '1H', 5.99, 5.99), ('s', [], '2H', 5.81, 5.81), ('m', [], '1H', 4.25, 4.25), ('d', ['6.4Hz'], '3H', 1.19, 1.19)] | 12 | 9 | 11 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1ccc2c(c1)OCO2 | 6 | 6 | [0.14723117 0.12753907 0.34223347 0.19492188] | [0.1440717 0.20625001 0.85381442 0.54140627] | 13C NMR | 101 MHz | CD3OD | 149.4, 148.5, 133.0, 132.9, 129.9, 122.0, 109.1, 106.5, 102.3, 69.3, 23.7 | null | [(149.4, None, None), (148.5, None, None), (133.0, None, None), (132.9, None, None), (129.9, None, None), (122.0, None, None), (109.1, None, None), (106.5, None, None), (102.3, None, None), (69.3, None, None), (23.7, None, None)] | 11 | 11 | 11 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1ccccc1O | 6 | 6 | [0.14659928 0.55039065 0.27803311 0.61132816] | [0.14356618 0.6242188 0.85330888 0.90390631] | 1H NMR | 400 MHz | CD3OD | 7.43-7.33 (m, 1H), 7.05 (td, J = 7.8, 1.7 Hz, 1H), 6.85 (d, J = 15.9 Hz, 1H), 6.79 (dd, J = 12.0, 4.3 Hz, 2H), 6.27 (dd, J = 16.0, 6.6 Hz, 1H), 4.41 (m, 1H), 1.34 (d, J = 6.4 Hz, 3H) | null | [('m', [], '1H', 7.43, 7.33), ('td', ['7.8Hz', '1.7Hz'], '1H', 7.05, 7.05), ('d', ['15.9Hz'], '1H', 6.85, 6.85), ('dd', ['12.0Hz', '4.3Hz'], '2H', 6.79, 6.79), ('dd', ['16.0Hz', '6.6Hz'], '1H', 6.27, 6.27), ('m', [], '1H', 4.41, 4.41), ('d', ['6.4Hz'], '3H', 1.34, 1.34)] | 12 | 10 | 10 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1ccccc1O | 6 | 6 | [0.14659928 0.55039065 0.27803311 0.61132816] | [0.14356618 0.6242188 0.85330888 0.90390631] | 13C NMR | 101 MHz | CD3OD | 155.9, 134.3, 129.3, 127.8, 125.5, 125.3, 120.6, 116.4, 70.0, 23.7 | null | [(155.9, None, None), (134.3, None, None), (129.3, None, None), (127.8, None, None), (125.5, None, None), (125.3, None, None), (120.6, None, None), (116.4, None, None), (70.0, None, None), (23.7, None, None)] | 10 | 10 | 10 |
10.1002_anie.201610990 | O(c1ccccc1/C=C/[C@@H](C)O)S(=O)(=O)C(F)(F)F | 7 | 7 | [0.15241269 0.18085938 0.28182447 0.2417969 ] | [0.14356618 0.25468751 0.85381442 0.61328129] | 1H NMR | 400 MHz | CD3OD | 7.74 (dd, J = 7.3, 2.2 Hz, 1H), 7.51-7.27 (m, 3H), 6.80 (dd, J = 15.9, 1.0 Hz, 1H), 6.46 (dd, J = 15.9, 5.7 Hz, 1H), 4.56-4.33 (m, 1H), 1.35 (d, J = 6.5 Hz, 3H) | null | [('dd', ['7.3Hz', '2.2Hz'], '1H', 7.74, 7.74), ('m', [], '3H', 7.51, 7.27), ('dd', ['15.9Hz', '1.0Hz'], '1H', 6.8, 6.8), ('dd', ['15.9Hz', '5.7Hz'], '1H', 6.46, 6.46), ('m', [], '1H', 4.56, 4.33), ('d', ['6.5Hz'], '3H', 1.35, 1.35)] | 11 | 9 | 10 |
10.1002_anie.201610990 | O(c1ccccc1/C=C/[C@@H](C)O)S(=O)(=O)C(F)(F)F | 7 | 7 | [0.15241269 0.18085938 0.28182447 0.2417969 ] | [0.14356618 0.25468751 0.85381442 0.61328129] | 13C NMR | 101 MHz | CD3OD | 148.3, 140.3, 131.9, 130.1, 129.83, 128.8, 122.8, 120.0 (dd, J = 638.6, 319.3 Hz), 121.4, 68.9, 23.3 | null | [(148.3, None, None), (140.3, None, None), (131.9, None, None), (130.1, None, None), (129.83, None, None), (128.8, None, None), (122.8, None, None), (120.0, 'dd', [638.6, 319.3]), (121.4, None, None), (68.9, None, None), (23.3, None, None)] | 11 | 11 | 11 |
10.1002_anie.201610990 | O(c1ccccc1/C=C/[C@@H](C)O)S(=O)(=O)C(F)(F)F | 7 | 7 | [0.15241269 0.18085938 0.28182447 0.2417969 ] | [0.14356618 0.25468751 0.85381442 0.61328129] | 19F NMR | 377 MHz | CD3OD | -75.5 | null | [(-75.5, None, None)] | 3 | 1 | 1 |
10.1002_anie.201610990 | c1(/C=C/C(=O)NCCc2ccccc2/C=C/[C@H](C)O)ccccc1 | 7 | 7 | [0.14672565 0.62343755 0.33667281 0.72187505] | [0.14356618 0.73515628 0.85330888 0.90859377] | 1H NMR | 400 MHz | CD3OD | 7.60-7.44 (m, 4H), 7.45-7.33 (m, 3H), 7.25-7.16 (m, 3H), 6.95 (dd, J = 15.7, 0.9 Hz, 1H), 6.58 (d, J = 15.8 Hz, 1H), 6.18 (dd, J = 15.7, 6.2 Hz, 1H), 4.47 (m, 1H), 3.56-3.41 (m, 2H), 3.07-2.87 (m, 2H), 1.35 (d, J = 6.4 Hz, 3H) | null | [('m', [], '4H', 7.6, 7.44), ('m', [], '3H', 7.45, 7.33), ('m', [], '3H', 7.25, 7.16), ('dd', ['15.7Hz', '0.9Hz'], '1H', 6.95, 6.95), ('d', ['15.8Hz'], '1H', 6.58, 6.58), ('dd', ['15.7Hz', '6.2Hz'], '1H', 6.18, 6.18), ('m', [], '1H', 4.47, 4.47), ('m', [], '2H', 3.56, 3.41), ('m', [], '2H', 3.07, 2.87), ('d', ['6.4Hz']... | 23 | 17 | 21 |
10.1002_anie.201610990 | c1(/C=C/C(=O)NCCc2ccccc2/C=C/[C@H](C)O)ccccc1 | 7 | 7 | [0.14672565 0.62343755 0.33667281 0.72187505] | [0.14356618 0.73515628 0.85330888 0.90859377] | 13C NMR | 101 MHz | CD3OD | 168.6, 141.6, 137.7, 137.4, 137.0, 136.2, 131.0, 130.8, 129.9, 128.8, 128.6, 127.9, 127.4, 127.1, 121.8, 69.4, 41.7, 34.0, 23.6 | null | [(168.6, None, None), (141.6, None, None), (137.7, None, None), (137.4, None, None), (137.0, None, None), (136.2, None, None), (131.0, None, None), (130.8, None, None), (129.9, None, None), (128.8, None, None), (128.6, None, None), (127.9, None, None), (127.4, None, None), (127.1, None, None), (121.8, None, None), (69.... | 21 | 19 | 19 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1ccoc1 | 8 | 8 | [0.1476103 0.33789066 0.28258273 0.39726566] | [0.14356618 0.40937501 0.85533092 0.74062502] | 1H NMR | 400 MHz | CD3OD | 7.35 (d, J = 26.8 Hz, 2H), 6.48 (d, J = 1.7 Hz, 1H), 6.33 (d, J = 15.8 Hz, 1H), 5.89 (dd, J = 15.8, 6.3 Hz, 1H), 4.24 (td, J = 6.4, 0.9 Hz, 1H), 1.18 (d, J = 6.4 Hz, 3H) | null | [('d', ['26.8Hz'], '2H', 7.35, 7.35), ('d', ['1.7Hz'], '1H', 6.48, 6.48), ('d', ['15.8Hz'], '1H', 6.33, 6.33), ('dd', ['15.8Hz', '6.3Hz'], '1H', 5.89, 5.89), ('td', ['6.4Hz', '0.9Hz'], '1H', 4.24, 4.24), ('d', ['6.4Hz'], '3H', 1.18, 1.18)] | 10 | 8 | 9 |
10.1002_anie.201610990 | C[C@H](O)C=Cc1ccoc1 | 8 | 8 | [0.1476103 0.33789066 0.28258273 0.39726566] | [0.14356618 0.40937501 0.85533092 0.74062502] | 13C NMR | 101 MHz | CD3OD | 144.7, 141.8, 134.3, 125.3, 120.0, 108.4, 69.2, 23.6 | null | [(144.7, None, None), (141.8, None, None), (134.3, None, None), (125.3, None, None), (120.0, None, None), (108.4, None, None), (69.2, None, None), (23.6, None, None)] | 8 | 8 | 8 |
10.1002_anie.201610990 | C[C@H](O)/C=C/c1cn(Cc2ccccc2)c2ccccc12 | 8 | 8 | [0.1476103 0.75390633 0.31266087 0.82968756] | [0.14457721 0.84375008 0.85330888 0.88437506] | 1H NMR | 400 MHz | CD3OD | 7.71 (dd, J = 6.5, 2.2 Hz, 1H), 7.21-7.04 (m, 5H), 7.04-6.90 (m, 4H), 6.60 (d, J = 16.0 Hz, 1H), 6.09 (dd, J = 16.0, 6.7 Hz, 1H), 5.13 (s, 2H), 4.29 (m, 1H), 1.24 (d, J = 6.4 Hz, 3H) | null | [('dd', ['6.5Hz', '2.2Hz'], '1H', 7.71, 7.71), ('m', [], '5H', 7.21, 7.04), ('m', [], '4H', 7.04, 6.9), ('d', ['16.0Hz'], '1H', 6.6, 6.6), ('dd', ['16.0Hz', '6.7Hz'], '1H', 6.09, 6.09), ('s', [], '2H', 5.13, 5.13), ('m', [], '1H', 4.29, 4.29), ('d', ['6.4Hz'], '3H', 1.24, 1.24)] | 19 | 14 | 18 |
10.1002_anie.201610990 | C[C@H](O)/C=C/c1cn(Cc2ccccc2)c2ccccc12 | 8 | 8 | [0.1476103 0.75390633 0.31266087 0.82968756] | [0.14457721 0.84375008 0.85330888 0.88437506] | 13C NMR | 101 MHz | CD3OD | 139.1, 138.5, 130.8, 129.6, 129.0, 128.4, 127.8, 127.8, 123.3, 123.0, 120.9, 120.8, 114.7, 111.1, 70.3, 50.6, 24.0 | null | [(139.1, None, None), (138.5, None, None), (130.8, None, None), (129.6, None, None), (129.0, None, None), (128.4, None, None), (127.8, None, None), (127.8, None, None), (123.3, None, None), (123.0, None, None), (120.9, None, None), (120.8, None, None), (114.7, None, None), (111.1, None, None), (70.3, None, None), (50.6... | 19 | 17 | 17 |
10.1002_anie.201610990 | c1(/C=C/[C@@H](O)c2ccccc2)ccccc1 | 9 | 9 | [0.14811582 0.44453126 0.25806527 0.48203127] | [0.14331343 0.49296878 0.85533092 0.80078133] | 1H NMR | 400 MHz | CD3OD | 7.45 (dd, J = 5.1, 3.7 Hz, 2H), 7.42-7.33 (m, 4H), 7.33-7.24 (m, 3H), 7.24-7.18 (m, 1H), 6.66 (d, J = 15.9 Hz, 1H), 6.41 (dd, J = 15.9, 6.6 Hz, 1H), 5.32 (d, J = 6.6 Hz, 1H) | null | [('dd', ['5.1Hz', '3.7Hz'], '2H', 7.45, 7.45), ('m', [], '4H', 7.42, 7.33), ('m', [], '3H', 7.33, 7.24), ('m', [], '1H', 7.24, 7.18), ('d', ['15.9Hz'], '1H', 6.66, 6.66), ('dd', ['15.9Hz', '6.6Hz'], '1H', 6.41, 6.41), ('d', ['6.6Hz'], '1H', 5.32, 5.32)] | 14 | 10 | 13 |
10.1002_anie.201610990 | c1(/C=C/[C@@H](O)c2ccccc2)ccccc1 | 9 | 9 | [0.14811582 0.44453126 0.25806527 0.48203127] | [0.14331343 0.49296878 0.85533092 0.80078133] | 13C NMR | 101 MHz | CD3OD | 144.8, 138.2, 133.2, 131.1, 129.5, 129.4, 128.6, 128.4, 127.5, 75.8 | null | [(144.8, None, None), (138.2, None, None), (133.2, None, None), (131.1, None, None), (129.5, None, None), (129.4, None, None), (128.6, None, None), (128.4, None, None), (127.5, None, None), (75.8, None, None)] | 15 | 11 | 10 |
10.1002_anie.201610990 | c1ccc(CC/C=C/[C@@H](O)C2CC2)cc1 | 10 | 10 | [0.14811582 0.39316409 0.26185663 0.43203127] | [0.14356618 0.44609378 0.85431985 0.80234381] | 1H NMR | 400 MHz | CD3OD | 7.30-7.20 (m, 2H), 7.21-7.10 (m, 3H), 5.66 (m, 1H), 5.52 (m, 1H), 3.36 (t, J = 7.1 Hz, 1H), 2.69 (dd, J = 11.7, 4.4 Hz, 2H), 2.38-2.29 (m, 2H), 0.88 (m, 1H), 0.54-0.37 (m, 2H), 0.34-0.25 (m, 1H), 0.23-0.10 (m, 1H) | null | [('m', [], '2H', 7.3, 7.2), ('m', [], '3H', 7.21, 7.1), ('m', [], '1H', 5.66, 5.66), ('m', [], '1H', 5.52, 5.52), ('t', ['7.1Hz'], '1H', 3.36, 3.36), ('dd', ['11.7Hz', '4.4Hz'], '2H', 2.69, 2.69), ('m', [], '2H', 2.38, 2.29), ('m', [], '1H', 0.88, 0.88), ('m', [], '2H', 0.54, 0.37), ('m', [], '1H', 0.34, 0.25), ('m', [... | 18 | 11 | 17 |
10.1002_anie.201610990 | c1ccc(CC/C=C/[C@@H](O)C2CC2)cc1 | 10 | 10 | [0.14811582 0.39316409 0.26185663 0.43203127] | [0.14356618 0.44609378 0.85431985 0.80234381] | 13C NMR | 101 MHz | CD3OD | 143.0, 133.6, 131.2, 129.5, 129.2, 126.7, 77.6, 36.8, 35.3, 18.0, 3.7, 2.3 | null | [(143.0, None, None), (133.6, None, None), (131.2, None, None), (129.5, None, None), (129.2, None, None), (126.7, None, None), (77.6, None, None), (36.8, None, None), (35.3, None, None), (18.0, None, None), (3.7, None, None), (2.3, None, None)] | 14 | 11 | 12 |
10.1002_anie.201610990 | CC(C)(C)OC(=O)NCC[C@@H](/C=C/CCc1ccccc1)O | 10 | 10 | [0.14811582 0.81484377 0.308364 0.85390627] | [0.14457721 0.8664063 0.85330888 0.90859377] | 1H NMR | 400 MHz | CD3OD | 7.19-7.10 (m, 2H), 7.10-6.99 (m, 3H), 5.68-5.46 (m, 1H), 5.35 (m, 1H), 3.92 (q, J = 6.6 Hz, 1H), 2.95 (t, J = 6.6 Hz, 2H), 2.66-2.48 (m, 2H), 2.24 (dd, J = 14.8, 7.3 Hz, 2H), 1.59-1.41 (m, 2H), 1.33 (s, 9H) | null | [('m', [], '2H', 7.19, 7.1), ('m', [], '3H', 7.1, 6.99), ('m', [], '1H', 5.68, 5.46), ('m', [], '1H', 5.35, 5.35), ('q', ['6.6Hz'], '1H', 3.92, 3.92), ('t', ['6.6Hz'], '2H', 2.95, 2.95), ('m', [], '2H', 2.66, 2.48), ('dd', ['14.8Hz', '7.3Hz'], '2H', 2.24, 2.24), ('m', [], '2H', 1.59, 1.41), ('s', [], '9H', 1.33, 1.33)] | 27 | 13 | 25 |
10.1002_anie.201610990 | CC(C)(C)OC(=O)NCC[C@@H](/C=C/CCc1ccccc1)O | 10 | 10 | [0.14811582 0.81484377 0.308364 0.85390627] | [0.14457721 0.8664063 0.85330888 0.90859377] | 13C NMR | 101 MHz | CD3OD | 158.5, 143.0, 134.5, 131.6, 129.5, 129.3, 126.8, 79.9, 71.3, 38.3, 38.1, 36.7, 35.3, 28.7 | null | [(158.5, None, None), (143.0, None, None), (134.5, None, None), (131.6, None, None), (129.5, None, None), (129.3, None, None), (126.8, None, None), (79.9, None, None), (71.3, None, None), (38.3, None, None), (38.1, None, None), (36.7, None, None), (35.3, None, None), (28.7, None, None)] | 18 | 14 | 14 |
10.1002_anie.201610990 | c1ccc(COC/C=C/[C@@H](O)C)cc1 | 11 | 11 | [0.14811582 0.44570314 0.27853862 0.48007815] | [0.14381894 0.49296878 0.85533092 0.79921877] | 1H NMR | 400 MHz | CD3OD | 7.33 (d, J = 4.4 Hz, 4H), 7.31-7.22 (m, 1H), 5.84-5.67 (m, 2H), 4.49 (s, 2H), 4.31-4.19 (m, 1H), 4.07-3.96 (m, 2H), 1.23 (d, J = 6.5 Hz, 3H) | null | [('d', ['4.4Hz'], '4H', 7.33, 7.33), ('m', [], '1H', 7.31, 7.22), ('m', [], '2H', 5.84, 5.67), ('s', [], '2H', 4.49, 4.49), ('m', [], '1H', 4.31, 4.19), ('m', [], '2H', 4.07, 3.96), ('d', ['6.5Hz'], '3H', 1.23, 1.23)] | 16 | 10 | 15 |
10.1002_anie.201610990 | c1ccc(COC/C=C/[C@@H](O)C)cc1 | 11 | 11 | [0.14811582 0.44570314 0.27853862 0.48007815] | [0.14381894 0.49296878 0.85533092 0.79921877] | 13C NMR | 101 MHz | CD3OD | 139.5, 138.6, 129.3, 128.9, 128.6, 126.6, 73.0, 71.1, 68.6, 23.5 | null | [(139.5, None, None), (138.6, None, None), (129.3, None, None), (128.9, None, None), (128.6, None, None), (126.6, None, None), (73.0, None, None), (71.1, None, None), (68.6, None, None), (23.5, None, None)] | 12 | 10 | 10 |
10.1002_anie.201610990 | CC(C)(C)[Si](OCC/C=C/[C@@H](O)C)(c1ccccc1)c1ccccc1 | 11 | 11 | [0.14685203 0.80937503 0.30684744 0.84062503] | [0.14508272 0.85468755 0.85229781 0.89531253] | 1H NMR | 400 MHz | CD3OD | 7.68 (dt, J = 7.9, 1.8 Hz, 4H), 7.48-7.31 (m, 6H), 5.74-5.38 (m, 2H), 4.19 (m, 1H), 3.71 (t, J = 6.6 Hz, 2H), 2.29 (q, J = 6.6 Hz, 2H), 1.21 (d, J = 6.4 Hz, 3H), 1.05 (s, 9H) | null | [('dt', ['7.9Hz', '1.8Hz'], '4H', 7.68, 7.68), ('m', [], '6H', 7.48, 7.31), ('m', [], '2H', 5.74, 5.38), ('m', [], '1H', 4.19, 4.19), ('t', ['6.6Hz'], '2H', 3.71, 3.71), ('q', ['6.6Hz'], '2H', 2.29, 2.29), ('d', ['6.4Hz'], '3H', 1.21, 1.21), ('s', [], '9H', 1.05, 1.05)] | 30 | 11 | 29 |
10.1002_anie.201610990 | CC(C)(C)[Si](OCC/C=C/[C@@H](O)C)(c1ccccc1)c1ccccc1 | 11 | 11 | [0.14685203 0.80937503 0.30684744 0.84062503] | [0.14508272 0.85468755 0.85229781 0.89531253] | 13C NMR | 101 MHz | CD3OD | 137.5, 136.6, 134.9, 130.8, 128.7, 127.5, 69.2, 64.7, 36.6, 27.3, 23.7, 20.0 | null | [(137.5, None, None), (136.6, None, None), (134.9, None, None), (130.8, None, None), (128.7, None, None), (127.5, None, None), (69.2, None, None), (64.7, None, None), (36.6, None, None), (27.3, None, None), (23.7, None, None), (20.0, None, None)] | 22 | 12 | 12 |
10.1002_anie.201610990 | CCCCCCC=C[C@@H](O)CCc1ccccc1 | 12 | 12 | [0.14786306 0.41953127 0.28460479 0.45234376] | [0.1440717 0.46562503 0.85684743 0.79843756] | 1H NMR | 400 MHz | CD3OD | 7.32-7.23 (m, 2H), 7.23-7.12 (m, 3H), 5.53-5.44 (m, 1H), 5.39 (m, 1H), 4.39 (m, 1H), 2.76-2.59 (m, 2H), 2.02 (m, 2H), 1.89 (m, 1H), 1.69 (m, 1H), 1.41-1.23 (m, 8H), 0.92 (t, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 7.32, 7.23), ('m', [], '3H', 7.23, 7.12), ('m', [], '1H', 5.53, 5.44), ('m', [], '1H', 5.39, 5.39), ('m', [], '1H', 4.39, 4.39), ('m', [], '2H', 2.76, 2.59), ('m', [], '2H', 2.02, 2.02), ('m', [], '1H', 1.89, 1.89), ('m', [], '1H', 1.69, 1.69), ('m', [], '8H', 1.41, 1.23), ('t', ['7.0Hz'], '3H', 0.92, ... | 26 | 15 | 25 |
10.1002_anie.201610990 | CCCCCCC=C[C@@H](O)CCc1ccccc1 | 12 | 12 | [0.14786306 0.41953127 0.28460479 0.45234376] | [0.1440717 0.46562503 0.85684743 0.79843756] | 13C NMR | 101 MHz | CD3OD | 143.3, 133.8, 132.4, 129.4, 129.3, 126.7, 67.4, 40.6, 32.8, 32.7, 30.7, 30.0, 28.6, 23.6, 14.4 | null | [(143.3, None, None), (133.8, None, None), (132.4, None, None), (129.4, None, None), (129.3, None, None), (126.7, None, None), (67.4, None, None), (40.6, None, None), (32.8, None, None), (32.7, None, None), (30.7, None, None), (30.0, None, None), (28.6, None, None), (23.6, None, None), (14.4, None, None)] | 17 | 15 | 15 |
10.1002_anie.201610990 | CC1=C(/C=C/[C@H](C)O)C(C)(C)CCC1 | 12 | 12 | [0.14634651 0.80781255 0.25857078 0.86562502] | [0.14356618 0.87812505 0.85330888 0.89375005] | 1H NMR | 400 MHz | CD3OD | 6.20-5.82 (m, 1H), 5.43 (dd, J = 15.9, 6.5 Hz, 1H), 4.28 (m, 1H), 1.98 (dd, J = 6.3, 5.7 Hz, 2H), 1.67 (d, J = 0.9 Hz, 3H), 1.62 (m, 2H), 1.51-1.37 (m, 2H), 1.26 (d, J = 6.4 Hz, 3H), 0.99 (d, J = 3.4 Hz, 6H) | null | [('m', [], '1H', 6.2, 5.82), ('dd', ['15.9Hz', '6.5Hz'], '1H', 5.43, 5.43), ('m', [], '1H', 4.28, 4.28), ('dd', ['6.3Hz', '5.7Hz'], '2H', 1.98, 1.98), ('d', ['0.9Hz'], '3H', 1.67, 1.67), ('m', [], '2H', 1.62, 1.62), ('m', [], '2H', 1.51, 1.37), ('d', ['6.4Hz'], '3H', 1.26, 1.26), ('d', ['3.4Hz'], '6H', 0.99, 0.99)] | 22 | 10 | 21 |
10.1002_anie.201610990 | CC1=C(/C=C/[C@H](C)O)C(C)(C)CCC1 | 12 | 12 | [0.14634651 0.80781255 0.25857078 0.86562502] | [0.14356618 0.87812505 0.85330888 0.89375005] | 13C NMR | 101 MHz | CD3OD | 139.2, 138.2, 129.3, 127.9, 69.7, 40.6, 34.9, 33.6, 29.2, 29.1, 23.9, 21.6, 20.3 | null | [(139.2, None, None), (138.2, None, None), (129.3, None, None), (127.9, None, None), (69.7, None, None), (40.6, None, None), (34.9, None, None), (33.6, None, None), (29.2, None, None), (29.1, None, None), (23.9, None, None), (21.6, None, None), (20.3, None, None)] | 13 | 12 | 13 |
10.1002_anie.201610990 | [Si](/C=C/[C@H](O)C)(C)(C)c1ccccc1 | 13 | 13 | [0.14786306 0.4449219 0.30381436 0.48320316] | [0.1440717 0.49609379 0.85381442 0.8039063 ] | 1H NMR | 400 MHz | CD3OD | 7.43-7.27 (m, 2H), 7.24-7.04 (m, 3H), 5.98 (dd, J = 18.7, 4.9 Hz, 1H), 5.79 (dd, J = 18.7, 1.4 Hz, 1H), 4.19-3.95 (m, 1H), 1.05 (d, J = 6.5 Hz, 3H), 0.15 (s, 6H) | null | [('m', [], '2H', 7.43, 7.27), ('m', [], '3H', 7.24, 7.04), ('dd', ['18.7Hz', '4.9Hz'], '1H', 5.98, 5.98), ('dd', ['18.7Hz', '1.4Hz'], '1H', 5.79, 5.79), ('m', [], '1H', 4.19, 3.95), ('d', ['6.5Hz'], '3H', 1.05, 1.05), ('s', [], '6H', 0.15, 0.15)] | 18 | 9 | 17 |
10.1002_anie.201610990 | [Si](/C=C/[C@H](O)C)(C)(C)c1ccccc1 | 13 | 13 | [0.14786306 0.4449219 0.30381436 0.48320316] | [0.1440717 0.49609379 0.85381442 0.8039063 ] | 13C NMR | 101 MHz | CD3OD | 153.1, 139.6, 134.8, 129.9, 128.7, 126.4, 70.9, 23.1,-2.4 | null | [(153.1, None, None), (139.6, None, None), (134.8, None, None), (129.9, None, None), (128.7, None, None), (126.4, None, None), (70.9, None, None), (23.1, None, None), (-2.4, None, None)] | 12 | 9 | 9 |
10.1002_anie.201610990 | c1(/C(C)=C/[C@@H](C)O)ccccc1 | 13 | 13 | [0.14836857 0.81328128 0.26059284 0.8507813 ] | [0.14508272 0.86250005 0.85330888 0.90625008] | 1H NMR | 400 MHz | CD3OD | 7.29 (dd, J = 5.3, 3.3 Hz, 2H), 7.25-7.14 (m, 2H), 7.12 (m, 1H), 5.64 (dd, J = 8.4, 1.3 Hz, 1H), 4.68-4.53 (m, 1H), 1.97 (d, J = 1.3 Hz, 3H), 1.19 (d, J = 6.3 Hz, 3H) | null | [('dd', ['5.3Hz', '3.3Hz'], '2H', 7.29, 7.29), ('m', [], '2H', 7.25, 7.14), ('m', [], '1H', 7.12, 7.12), ('dd', ['8.4Hz', '1.3Hz'], '1H', 5.64, 5.64), ('m', [], '1H', 4.68, 4.53), ('d', ['1.3Hz'], '3H', 1.97, 1.97), ('d', ['6.3Hz'], '3H', 1.19, 1.19)] | 14 | 8 | 13 |
10.1002_anie.201610990 | c1(/C(C)=C/[C@@H](C)O)ccccc1 | 13 | 13 | [0.14836857 0.81328128 0.26059284 0.8507813 ] | [0.14508272 0.86250005 0.85330888 0.90625008] | 13C NMR | 101 MHz | CD3OD | 144.5, 136.7, 133.0, 129.2, 128.1, 126.7, 65.6, 23.7, 16.2 | null | [(144.5, None, None), (136.7, None, None), (133.0, None, None), (129.2, None, None), (128.1, None, None), (126.7, None, None), (65.6, None, None), (23.7, None, None), (16.2, None, None)] | 11 | 9 | 9 |
10.1002_anie.201610990 | COc1ccc(/C(C)=C/[C@@H](C)O)cc1 | 14 | 14 | [0.14862133 0.39140628 0.33515626 0.45703129] | [0.14356618 0.46875004 0.85533092 0.80234381] | 1H NMR | 400 MHz | CD3OD | 7.36 (d, J = 8.9 Hz, 2H), 6.87 (d, J = 8.9 Hz, 2H), 5.70 (dd, J = 8.4, 1.3 Hz, 1H), 4.70 (m, 1H), 3.79 (s, 3H), 2.06 (d, J = 1.3 Hz, 3H), 1.30 (d, J = 6.3 Hz, 3H) | null | [('d', ['8.9Hz'], '2H', 7.36, 7.36), ('d', ['8.9Hz'], '2H', 6.87, 6.87), ('dd', ['8.4Hz', '1.3Hz'], '1H', 5.7, 5.7), ('m', [], '1H', 4.7, 4.7), ('s', [], '3H', 3.79, 3.79), ('d', ['1.3Hz'], '3H', 2.06, 2.06), ('d', ['6.3Hz'], '3H', 1.3, 1.3)] | 16 | 8 | 15 |
10.1002_anie.201610990 | COc1ccc(/C(C)=C/[C@@H](C)O)cc1 | 14 | 14 | [0.14862133 0.39140628 0.33515626 0.45703129] | [0.14356618 0.46875004 0.85533092 0.80234381] | 13C NMR | 101 MHz | CD3OD | 160.4, 136.8, 136.1, 131.4, 127.8, 114.5, 65.7, 55.6, 23.8, 16.1 | null | [(160.4, None, None), (136.8, None, None), (136.1, None, None), (131.4, None, None), (127.8, None, None), (114.5, None, None), (65.7, None, None), (55.6, None, None), (23.8, None, None), (16.1, None, None)] | 12 | 10 | 10 |
10.1002_anie.201610990 | C/C(=C\[C@H](C)O)c1cccc(F)c1 | 14 | 15 | [0.14659928 0.81093752 0.28612134 0.89531253] | [0.14331343 0.12812501 0.85533092 0.51367191] | 1H NMR | 400 MHz | CD3OD | 7.21 (td, J = 8.0, 6.1 Hz, 1H), 7.15-7.08 (m, 1H), 7.06-6.96 (m, 1H), 6.94-6.76 (m, 1H), 5.68 (m, 1H), 4.59 (m, 1H), 1.96 (d, J = 1.3 Hz, 3H), 1.19 (d, J = 6.3 Hz, 3H) | null | [('td', ['8.0Hz', '6.1Hz'], '1H', 7.21, 7.21), ('m', [], '1H', 7.15, 7.08), ('m', [], '1H', 7.06, 6.96), ('m', [], '1H', 6.94, 6.76), ('m', [], '1H', 5.68, 5.68), ('m', [], '1H', 4.59, 4.59), ('d', ['1.3Hz'], '3H', 1.96, 1.96), ('d', ['6.3Hz'], '3H', 1.19, 1.19)] | 13 | 9 | 12 |
10.1002_anie.201610990 | C/C(=C\[C@H](C)O)c1cccc(F)c1 | 14 | 15 | [0.14659928 0.81093752 0.28612134 0.89531253] | [0.14331343 0.12812501 0.85533092 0.51367191] | 13C NMR | 101 MHz | CD3OD | 164.3 (d, J = 243.5 Hz), 147.1 (d, J = 7.4 Hz), 135.5 (d, J = 2.2 Hz), 134.24 (s), 130.9 (d, J = 8.4 Hz), 122.6 (d, J = 2.7 Hz), 114.6 (d, J = 21.5 Hz), 113.4 (d, J = 22.2 Hz), 65.5 (s), 23.5 (s), 16.0 (s) | null | [(164.3, 'd', 243.5), (147.1, 'd', 7.4), (135.5, 'd', 2.2), (134.24, None, None), (130.9, 'd', 8.4), (122.6, 'd', 2.7), (114.6, 'd', 21.5), (113.4, 'd', 22.2), (65.5, None, None), (23.5, None, None), (16.0, None, None)] | 11 | 11 | 11 |
10.1002_anie.201610990 | C/C(=C\[C@H](C)O)c1cccc(F)c1 | 14 | 15 | [0.14659928 0.81093752 0.28612134 0.89531253] | [0.14331343 0.12812501 0.85533092 0.51367191] | 19F NMR | 377 MHz | CD3OD | -115.9 | null | [(-115.9, None, None)] | 1 | 1 | 1 |
10.1002_anie.201610990 | C/C(=C\[C@H](C)O)c1cccs1 | 15 | 15 | [0.14710479 0.52226566 0.28283549 0.57851564] | [0.14356618 0.59218752 0.85634199 0.89843758] | 1H NMR | 400 MHz | CD3OD | 7.10 (dd, J = 5.1, 1.0 Hz, 1H), 6.96 (dd, J = 3.6, 1.1 Hz, 1H), 6.86 (dd, J = 5.1, 3.6 Hz, 1H), 5.78 (dd, J = 8.4, 1.3 Hz, 1H), 4.57 (m, 1H), 1.99 (d, J = 1.3 Hz, 3H), 1.17 (d, J = 6.3 Hz, 3H) | null | [('dd', ['5.1Hz', '1.0Hz'], '1H', 7.1, 7.1), ('dd', ['3.6Hz', '1.1Hz'], '1H', 6.96, 6.96), ('dd', ['5.1Hz', '3.6Hz'], '1H', 6.86, 6.86), ('dd', ['8.4Hz', '1.3Hz'], '1H', 5.78, 5.78), ('m', [], '1H', 4.57, 4.57), ('d', ['1.3Hz'], '3H', 1.99, 1.99), ('d', ['6.3Hz'], '3H', 1.17, 1.17)] | 12 | 8 | 11 |
10.1002_anie.201610990 | C/C(=C\[C@H](C)O)c1cccs1 | 15 | 15 | [0.14710479 0.52226566 0.28283549 0.57851564] | [0.14356618 0.59218752 0.85634199 0.89843758] | 13C NMR | 101 MHz | CD3OD | 148.1, 131.3, 130.7, 128.3, 124.7, 124.3, 65.3, 23.7, 16.0 | null | [(148.1, None, None), (131.3, None, None), (130.7, None, None), (128.3, None, None), (124.7, None, None), (124.3, None, None), (65.3, None, None), (23.7, None, None), (16.0, None, None)] | 9 | 9 | 9 |
10.1002_anie.201610990 | c1ccc(CCC/C(=C/[C@@H](O)C)C)cc1 | 16 | 16 | [0.14786306 0.54882816 0.30128678 0.58710942] | [0.1440717 0.60000002 0.85583646 0.90625008] | 1H NMR | 400 MHz | CD3OD | 7.19-7.11 (m, 2H), 7.09-6.98 (m, 3H), 5.08 (dd, J = 8.5, 1.2 Hz, 1H), 4.42 (m, 1H), 2.54-2.40 (m, 2H), 1.92 (t, J = 7.5 Hz, 2H), 1.76-1.58 (m, 2H), 1.57 (d, J = 1.3 Hz, 3H), 1.08 (d, J = 6.3 Hz, 3H) | null | [('m', [], '2H', 7.19, 7.11), ('m', [], '3H', 7.09, 6.98), ('dd', ['8.5Hz', '1.2Hz'], '1H', 5.08, 5.08), ('m', [], '1H', 4.42, 4.42), ('m', [], '2H', 2.54, 2.4), ('t', ['7.5Hz'], '2H', 1.92, 1.92), ('m', [], '2H', 1.76, 1.58), ('d', ['1.3Hz'], '3H', 1.57, 1.57), ('d', ['6.3Hz'], '3H', 1.08, 1.08)] | 20 | 11 | 19 |
10.1002_anie.201610990 | c1ccc(CCC/C(=C/[C@@H](O)C)C)cc1 | 16 | 16 | [0.14786306 0.54882816 0.30128678 0.58710942] | [0.1440717 0.60000002 0.85583646 0.90625008] | 13C NMR | 101 MHz | CD3OD | 143.7, 137.3, 130.7, 129.4, 129.2, 126.7, 65.2, 39.9, 36.3, 30.7, 23.9, 16.3 | null | [(143.7, None, None), (137.3, None, None), (130.7, None, None), (129.4, None, None), (129.2, None, None), (126.7, None, None), (65.2, None, None), (39.9, None, None), (36.3, None, None), (30.7, None, None), (23.9, None, None), (16.3, None, None)] | 14 | 12 | 12 |
10.1002_anie.201610990 | c1(/C=C/CO)ccccc1 | 17 | 17 | [0.1476103 0.81562505 0.26236214 0.83437502] | [0.14508272 0.84375008 0.85330888 0.88750003] | 1H NMR | 400 MHz | CD3OD | 7.46-7.38 (m, 2H), 7.35-7.27 (m, 2H), 7.26-7.19 (m, 1H), 6.62 (d, J = 15.9 Hz, 1H), 6.38 (m, 1H), 4.24 (dd, J = 5.6, 1.5 Hz, 2H) | null | [('m', [], '2H', 7.46, 7.38), ('m', [], '2H', 7.35, 7.27), ('m', [], '1H', 7.26, 7.19), ('d', ['15.9Hz'], '1H', 6.62, 6.62), ('m', [], '1H', 6.38, 6.38), ('dd', ['5.6Hz', '1.5Hz'], '2H', 4.24, 4.24)] | 10 | 7 | 9 |
10.1002_anie.201610990 | c1(/C=C/CO)ccccc1 | 17 | 17 | [0.1476103 0.81562505 0.26236214 0.83437502] | [0.14508272 0.84375008 0.85330888 0.88750003] | 13C NMR | 101 MHz | CD3OD | 138.4, 131.5, 129.9, 129.5, 128.4, 127.4, 63.6 | null | [(138.4, None, None), (131.5, None, None), (129.9, None, None), (129.5, None, None), (128.4, None, None), (127.4, None, None), (63.6, None, None)] | 9 | 7 | 7 |
10.1002_anie.201610990 | OC/C=C/c1ccc(Cl)cc1 | 18 | 18 | [0.14786306 0.31250002 0.32150737 0.35703127] | [0.1440717 0.36796878 0.85431985 0.62187503] | 1H NMR | 400 MHz | CD3OD | 7.39 (d, J = 8.5 Hz, 2H), 7.31 (d, J = 8.6 Hz, 2H), 6.60 (d, J = 15.9 Hz, 1H), 6.38 (m, 1H), 4.24 (dd, J = 5.5, 1.6 Hz, 2H) | null | [('d', ['8.5Hz'], '2H', 7.39, 7.39), ('d', ['8.6Hz'], '2H', 7.31, 7.31), ('d', ['15.9Hz'], '1H', 6.6, 6.6), ('m', [], '1H', 6.38, 6.38), ('dd', ['5.5Hz', '1.6Hz'], '2H', 4.24, 4.24)] | 9 | 6 | 8 |
10.1002_anie.201610990 | OC/C=C/c1ccc(Cl)cc1 | 18 | 18 | [0.14786306 0.31250002 0.32150737 0.35703127] | [0.1440717 0.36796878 0.85431985 0.62187503] | 13C NMR | 101 MHz | CD3OD | 137.2, 134.0, 131.0, 130.0, 129.6, 128.8, 63.4 | null | [(137.2, None, None), (134.0, None, None), (131.0, None, None), (130.0, None, None), (129.6, None, None), (128.8, None, None), (63.4, None, None)] | 9 | 7 | 7 |
10.1002_anie.201610990 | O(c1ccc(/C=C/CO)cc1OC)C | 18 | 18 | [0.14773668 0.63359378 0.33667281 0.68046878] | [0.14457721 0.69140633 0.85431985 0.89375005] | 1H NMR | 400 MHz | CD3OD | 7.05 (d, J = 1.9 Hz, 1H), 6.96 (dd, J = 8.3, 1.9 Hz, 1H), 6.90 (d, J = 8.3 Hz, 1H), 6.55 (d, J = 15.8 Hz, 1H), 6.26 (m, 1H), 4.22 (dd, J = 5.8, 1.5 Hz, 2H), 3.84 (d, J = 8.4 Hz, 6H) | null | [('d', ['1.9Hz'], '1H', 7.05, 7.05), ('dd', ['8.3Hz', '1.9Hz'], '1H', 6.96, 6.96), ('d', ['8.3Hz'], '1H', 6.9, 6.9), ('d', ['15.8Hz'], '1H', 6.55, 6.55), ('m', [], '1H', 6.26, 6.26), ('dd', ['5.8Hz', '1.5Hz'], '2H', 4.22, 4.22), ('d', ['8.4Hz'], '6H', 3.84, 3.84)] | 14 | 9 | 13 |
10.1002_anie.201610990 | O(c1ccc(/C=C/CO)cc1OC)C | 18 | 18 | [0.14773668 0.63359378 0.33667281 0.68046878] | [0.14457721 0.69140633 0.85431985 0.89375005] | 13C NMR | 101 MHz | CD3OD | 150.5, 150.2, 131.7, 131.6, 127.9, 120.8, 112.8, 110.6, 63.8, 56.4, 56.3 | null | [(150.5, None, None), (150.2, None, None), (131.7, None, None), (131.6, None, None), (127.9, None, None), (120.8, None, None), (112.8, None, None), (110.6, None, None), (63.8, None, None), (56.4, None, None), (56.3, None, None)] | 11 | 11 | 11 |
10.1002_anie.201610990 | c1(/C=C(\C)CO)ccccc1 | 19 | 19 | [0.14836857 0.47265629 0.26185663 0.50546877] | [0.1440717 0.51562504 0.85684743 0.74531255] | 1H NMR | 400 MHz | CD3OD | 7.38-7.25 (m, 4H), 7.20 (ddd, J = 6.5, 3.1, 1.5 Hz, 1H), 6.53 (s, 1H), 4.12 (s, 2H), 1.88 (d, J = 1.2 Hz, 3H) | null | [('m', [], '4H', 7.38, 7.25), ('ddd', ['6.5Hz', '3.1Hz', '1.5Hz'], '1H', 7.2, 7.2), ('s', [], '1H', 6.53, 6.53), ('s', [], '2H', 4.12, 4.12), ('d', ['1.2Hz'], '3H', 1.88, 1.88)] | 12 | 7 | 11 |
10.1002_anie.201610990 | c1(/C=C(\C)CO)ccccc1 | 19 | 19 | [0.14836857 0.47265629 0.26185663 0.50546877] | [0.1440717 0.51562504 0.85684743 0.74531255] | 13C NMR | 101 MHz | CD3OD | 139.2, 138.9, 129.8, 129.1, 127.3, 125.8, 68.9, 15.3 | null | [(139.2, None, None), (138.9, None, None), (129.8, None, None), (129.1, None, None), (127.3, None, None), (125.8, None, None), (68.9, None, None), (15.3, None, None)] | 10 | 8 | 8 |
10.1002_anie.201610990 | c1(/C=C/[C@H](OC(C)=O)C)ccccc1 | 20 | 20 | [0.14836857 0.12910157 0.26084561 0.16699221] | [0.14356618 0.17812502 0.85634199 0.48320316] | 1H NMR | 400 MHz | CDCl3 | 7.30 (d, J = 7.3 Hz, 2H), 7.23 (t, J = 7.4 Hz, 2H), 7.16 (t, J = 7.0 Hz, 1H), 6.52 (d, J = 16.0 Hz, 1H), 6.11 (dd, J = 16.0, 6.7 Hz, 1H), 5.45 (m, 1H), 1.99 (s, 3H), 1.33 (d, J = 6.5 Hz, 3H) | null | [('d', ['7.3Hz'], '2H', 7.3, 7.3), ('t', ['7.4Hz'], '2H', 7.23, 7.23), ('t', ['7.0Hz'], '1H', 7.16, 7.16), ('d', ['16.0Hz'], '1H', 6.52, 6.52), ('dd', ['16.0Hz', '6.7Hz'], '1H', 6.11, 6.11), ('m', [], '1H', 5.45, 5.45), ('s', [], '3H', 1.99, 1.99), ('d', ['6.5Hz'], '3H', 1.33, 1.33)] | 14 | 8 | 14 |
10.1002_anie.201610990 | c1(/C=C/[C@H](OC(C)=O)C)ccccc1 | 20 | 20 | [0.14836857 0.12910157 0.26084561 0.16699221] | [0.14356618 0.17812502 0.85634199 0.48320316] | 13C NMR | 101 MHz | CDCl3 | 169.3, 135.3, 130.5, 127.8, 127.5, 126.8, 125.5, 69.9, 20.3, 19.3 | null | [(169.3, None, None), (135.3, None, None), (130.5, None, None), (127.8, None, None), (127.5, None, None), (126.8, None, None), (125.5, None, None), (69.9, None, None), (20.3, None, None), (19.3, None, None)] | 12 | 10 | 10 |
10.1002_anie.201610990 | C(c1ccc(/C=C/C(C)=O)cc1)(OC)=O | 21 | 21 | [0.14862133 0.44453126 0.35436583 0.51171879] | [0.14432446 0.5382813 0.85634199 0.7648438 ] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 8.4 Hz, 2H), 7.54 (d, J = 8.3 Hz, 2H), 7.45 (d, J = 16.3 Hz, 1H), 6.71 (d, J = 16.3 Hz, 1H), 3.87 (s, 3H), 2.33 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.99, 7.99), ('d', ['8.3Hz'], '2H', 7.54, 7.54), ('d', ['16.3Hz'], '1H', 7.45, 7.45), ('d', ['16.3Hz'], '1H', 6.71, 6.71), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 2.33, 2.33)] | 12 | 6 | 12 |
10.1002_anie.201610990 | C(c1ccc(/C=C/C(C)=O)cc1)(OC)=O | 21 | 21 | [0.14862133 0.44453126 0.35436583 0.51171879] | [0.14432446 0.5382813 0.85634199 0.7648438 ] | 13C NMR | 101 MHz | CDCl3 | 198.0, 166.4, 141.8, 138.7, 131.5, 130.1, 128.9, 128.1, 52.3, 27.8 | null | [(198.0, None, None), (166.4, None, None), (141.8, None, None), (138.7, None, None), (131.5, None, None), (130.1, None, None), (128.9, None, None), (128.1, None, None), (52.3, None, None), (27.8, None, None)] | 12 | 10 | 10 |
10.1002_anie.201610990 | CC(=O)/C=C/c1ccc(C#N)cc1 | 21 | 21 | [0.14836857 0.7910157 0.32352944 0.85625003] | [0.14508272 0.88125002 0.85381442 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.63 (d, J = 8.5 Hz, 2H), 7.56 (d, J = 8.3 Hz, 2H), 7.42 (d, J = 16.3 Hz, 1H), 6.71 (d, J = 16.3 Hz, 1H), 2.34 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.63, 7.63), ('d', ['8.3Hz'], '2H', 7.56, 7.56), ('d', ['16.3Hz'], '1H', 7.42, 7.42), ('d', ['16.3Hz'], '1H', 6.71, 6.71), ('s', [], '3H', 2.34, 2.34)] | 9 | 5 | 9 |
10.1002_anie.201610990 | CC(=O)/C=C/c1ccc(C#N)cc1 | 21 | 21 | [0.14836857 0.7910157 0.32352944 0.85625003] | [0.14508272 0.88125002 0.85381442 0.90000006] | 13C NMR | 101 MHz | CDCl3 | 197.6, 140.6, 138.8, 132.7, 129.8, 128.5, 118.3, 113.6, 28.0 | null | [(197.6, None, None), (140.6, None, None), (138.8, None, None), (132.7, None, None), (129.8, None, None), (128.5, None, None), (118.3, None, None), (113.6, None, None), (28.0, None, None)] | 11 | 9 | 9 |
10.1002_anie.201610990 | CC1(C)OB(c2ccc(/C=C/C(C)=O)cc2)OC1(C)C | 22 | 22 | [0.14862133 0.35351566 0.33414524 0.41953127] | [0.1440717 0.44921879 0.85482539 0.69843755] | 1H NMR | 400 MHz | CDCl3 | 7.76 (d, J = 8.1 Hz, 2H), 7.46 (m, 3H), 6.69 (d, J = 16.3 Hz, 1H), 2.32 (s, 3H), 1.28 (s, 12H) | null | [('d', ['8.1Hz'], '2H', 7.76, 7.76), ('m', [], '3H', 7.46, 7.46), ('d', ['16.3Hz'], '1H', 6.69, 6.69), ('s', [], '3H', 2.32, 2.32), ('s', [], '12H', 1.28, 1.28)] | 21 | 6 | 21 |
10.1002_anie.201610990 | CC1(C)OB(c2ccc(/C=C/C(C)=O)cc2)OC1(C)C | 22 | 22 | [0.14862133 0.35351566 0.33414524 0.41953127] | [0.1440717 0.44921879 0.85482539 0.69843755] | 13C NMR | 101 MHz | CDCl3 | 198.3, 143.2, 136.9, 135.2, 127.8, 127.4, 84.0, 27.5, 24.8 | null | [(198.3, None, None), (143.2, None, None), (136.9, None, None), (135.2, None, None), (127.8, None, None), (127.4, None, None), (84.0, None, None), (27.5, None, None), (24.8, None, None)] | 16 | 10 | 9 |
10.1002_anie.201610990 | CC(=O)C=Cc1cccc(Br)c1 | 22 | 22 | [0.14659928 0.72421881 0.28586858 0.80625006] | [0.14457721 0.83281253 0.85431985 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 7.59 (t, J = 1.6 Hz, 1H), 7.45-7.39 (m, 1H), 7.35 (t, J = 12.8 Hz, 2H), 7.18 (t, J = 7.8 Hz, 1H), 6.61 (d, J = 16.2 Hz, 1H), 2.29 (s, 3H) | null | [('t', ['1.6Hz'], '1H', 7.59, 7.59), ('m', [], '1H', 7.45, 7.39), ('t', ['12.8Hz'], '2H', 7.35, 7.35), ('t', ['7.8Hz'], '1H', 7.18, 7.18), ('d', ['16.2Hz'], '1H', 6.61, 6.61), ('s', [], '3H', 2.29, 2.29)] | 9 | 7 | 9 |
10.1002_anie.201610990 | CC(=O)C=Cc1cccc(Br)c1 | 22 | 22 | [0.14659928 0.72421881 0.28586858 0.80625006] | [0.14457721 0.83281253 0.85431985 0.90312503] | 13C NMR | 101 MHz | CDCl3 | 197.8, 141.4, 136.5, 133.2, 130.9, 130.4, 128.1, 126.8, 123.0, 27.7 | null | [(197.8, None, None), (141.4, None, None), (136.5, None, None), (133.2, None, None), (130.9, None, None), (130.4, None, None), (128.1, None, None), (126.8, None, None), (123.0, None, None), (27.7, None, None)] | 10 | 10 | 10 |
10.1002_anie.201610990 | CC(=O)C=Cc1cccc(I)c1 | 23 | 23 | [0.14659928 0.28398439 0.28561583 0.36757814] | [0.1440717 0.39433597 0.85381442 0.6195313 ] | 1H NMR | 400 MHz | CDCl3 | 7.89 (s, 1H), 7.76-7.63 (m, 1H), 7.50 (d, J = 7.8 Hz, 1H), 7.40 (d, J = 16.3 Hz, 1H), 7.14 (t, J = 7.8 Hz, 1H), 6.69 (d, J = 16.3 Hz, 1H), 2.38 (s, 3H) | null | [('s', [], '1H', 7.89, 7.89), ('m', [], '1H', 7.76, 7.63), ('d', ['7.8Hz'], '1H', 7.5, 7.5), ('d', ['16.3Hz'], '1H', 7.4, 7.4), ('t', ['7.8Hz'], '1H', 7.14, 7.14), ('d', ['16.3Hz'], '1H', 6.69, 6.69), ('s', [], '3H', 2.38, 2.38)] | 9 | 7 | 9 |
10.1002_anie.201610990 | CC(=O)C=Cc1cccc(I)c1 | 23 | 23 | [0.14659928 0.28398439 0.28561583 0.36757814] | [0.1440717 0.39433597 0.85381442 0.6195313 ] | 13C NMR | 101 MHz | CDCl3 | 197.9, 141.4, 139.1, 136.9, 136.6, 130.5, 128.0, 127.3, 94.7, 27.8 | null | [(197.9, None, None), (141.4, None, None), (139.1, None, None), (136.9, None, None), (136.6, None, None), (130.5, None, None), (128.0, None, None), (127.3, None, None), (94.7, None, None), (27.8, None, None)] | 10 | 10 | 10 |
10.1002_anie.201610990 | CC(=O)/C=C/c1ccc(N(C)C)cc1 | 23 | 23 | [0.14849496 0.64453129 0.34172796 0.71171878] | [0.14457721 0.73671877 0.85381442 0.88671883] | 1H NMR | 400 MHz | CDCl3 | 7.38 (dd, J = 12.3, 9.9 Hz, 3H), 6.60 (d, J = 8.9 Hz, 2H), 6.47 (d, J = 16.1 Hz, 1H), 2.95 (s, 6H), 2.26 (s, 3H) | null | [('dd', ['12.3Hz', '9.9Hz'], '3H', 7.38, 7.38), ('d', ['8.9Hz'], '2H', 6.6, 6.6), ('d', ['16.1Hz'], '1H', 6.47, 6.47), ('s', [], '6H', 2.95, 2.95), ('s', [], '3H', 2.26, 2.26)] | 15 | 6 | 15 |
10.1002_anie.201610990 | CC(=O)/C=C/c1ccc(N(C)C)cc1 | 23 | 23 | [0.14849496 0.64453129 0.34172796 0.71171878] | [0.14457721 0.73671877 0.85381442 0.88671883] | 13C NMR | 101 MHz | CDCl3 | 198.5, 151.9, 144.4, 130.0, 122.4, 121.9, 111.8, 40.1, 27.1 | null | [(198.5, None, None), (151.9, None, None), (144.4, None, None), (130.0, None, None), (122.4, None, None), (121.9, None, None), (111.8, None, None), (40.1, None, None), (27.1, None, None)] | 12 | 9 | 9 |
10.1002_anie.201610990 | CC(=O)C=Cc1ccccc1O | 24 | 24 | [0.14634651 0.2730469 0.28586858 0.33789066] | [0.14356618 0.36406253 0.85431985 0.61406253] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 16.4 Hz, 1H), 7.60 (s, 1H), 7.40 (dd, J = 7.7, 1.5 Hz, 1H), 7.26-7.14 (m, 1H), 6.97 (d, J = 16.4 Hz, 1H), 6.91-6.79 (m, 2H), 2.36 (s, 3H) | null | [('d', ['16.4Hz'], '1H', 7.8, 7.8), ('s', [], '1H', 7.6, 7.6), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.4, 7.4), ('m', [], '1H', 7.26, 7.14), ('d', ['16.4Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 6.91, 6.79), ('s', [], '3H', 2.36, 2.36)] | 10 | 8 | 10 |
10.1002_anie.201610990 | CC(=O)C=Cc1ccccc1O | 24 | 24 | [0.14634651 0.2730469 0.28586858 0.33789066] | [0.14356618 0.36406253 0.85431985 0.61406253] | 13C NMR | 101 MHz | CDCl3 | 201.2, 156.1, 140.9, 131.9, 129.7, 127.7, 121.5, 120.6, 116.6, 26.83 | null | [(201.2, None, None), (156.1, None, None), (140.9, None, None), (131.9, None, None), (129.7, None, None), (127.7, None, None), (121.5, None, None), (120.6, None, None), (116.6, None, None), (26.83, None, None)] | 10 | 10 | 10 |
10.1002_anie.201610990 | O(c1ccccc1/C=C/C(C)=O)S(=O)(=O)C(F)(F)F | 24 | 24 | [0.14659928 0.75468753 0.28586858 0.81875002] | [0.14457721 0.84531256 0.85330888 0.88906252] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.57 (m, 2H), 7.48-7.32 (m, 2H), 7.29 (dd, J = 8.1, 1.3 Hz, 1H), 6.66 (d, J = 16.4 Hz, 1H), 2.34 (s, 3H) | null | [('m', [], '2H', 7.7, 7.57), ('m', [], '2H', 7.48, 7.32), ('dd', ['8.1Hz', '1.3Hz'], '1H', 7.29, 7.29), ('d', ['16.4Hz'], '1H', 6.66, 6.66), ('s', [], '3H', 2.34, 2.34)] | 9 | 7 | 9 |
10.1002_anie.201610990 | O(c1ccccc1/C=C/C(C)=O)S(=O)(=O)C(F)(F)F | 24 | 24 | [0.14659928 0.75468753 0.28586858 0.81875002] | [0.14457721 0.84531256 0.85330888 0.88906252] | 13C NMR | 101 MHz | CDCl3 | 197.8, 147.6, 134.6, 131.8, 131.0, 128.8, 128.1, 128.1, 122.3, 118.5 (q, J = 320.4 Hz), 26.9 | null | [(197.8, None, None), (147.6, None, None), (134.6, None, None), (131.8, None, None), (131.0, None, None), (128.8, None, None), (128.1, None, None), (128.1, None, None), (122.3, None, None), (118.5, 'q', 320.4), (26.9, None, None)] | 11 | 11 | 11 |
10.1002_anie.201610990 | O(c1ccccc1/C=C/C(C)=O)S(=O)(=O)C(F)(F)F | 24 | 24 | [0.14659928 0.75468753 0.28586858 0.81875002] | [0.14457721 0.84531256 0.85330888 0.88906252] | 19F NMR | 377 MHz | CDCl3 | -75.3 | null | [(-75.3, None, None)] | 3 | 1 | 1 |
10.1002_anie.201610990 | c1(/C=C/C(=O)NCCc2ccccc2/C=C/C(C)=O)ccccc1 | 25 | 25 | [0.14659928 0.70781253 0.33060665 0.80312502] | [0.14356618 0.83125005 0.85330888 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 16.1 Hz, 1H), 7.54 (dd, J = 11.7, 3.9 Hz, 2H), 7.40 (dd, J = 6.5, 2.8 Hz, 2H), 7.28 (m, 4H), 7.22 (d, J = 7.5 Hz, 1H), 7.17 (s, 1H), 6.57 (d, J = 16.1 Hz, 1H), 6.26 (d, J = 15.6 Hz, 1H), 5.82 (s, 1H), 3.50 (dd, J = 13.7, 6.9 Hz, 2H), 3.01 (t, J = 7.3 Hz, 2H), 2.37 (s, 3H) | null | [('d', ['16.1Hz'], '1H', 7.88, 7.88), ('dd', ['11.7Hz', '3.9Hz'], '2H', 7.54, 7.54), ('dd', ['6.5Hz', '2.8Hz'], '2H', 7.4, 7.4), ('m', [], '4H', 7.28, 7.28), ('d', ['7.5Hz'], '1H', 7.22, 7.22), ('s', [], '1H', 7.17, 7.17), ('d', ['16.1Hz'], '1H', 6.57, 6.57), ('d', ['15.6Hz'], '1H', 6.26, 6.26), ('s', [], '1H', 5.82, 5... | 21 | 15 | 21 |
10.1002_anie.201610990 | c1(/C=C/C(=O)NCCc2ccccc2/C=C/C(C)=O)ccccc1 | 25 | 25 | [0.14659928 0.70781253 0.33060665 0.80312502] | [0.14356618 0.83125005 0.85330888 0.90000006] | 13C NMR | 101 MHz | CDCl3 | 198.8, 166.0, 141.2, 140.5, 138.8, 134.7, 133.6, 130.6, 130.4, 129.7, 129.1, 128.8, 127.8, 127.3, 126.7, 120.4, 41.1, 33.1, 27.5 | null | [(198.8, None, None), (166.0, None, None), (141.2, None, None), (140.5, None, None), (138.8, None, None), (134.7, None, None), (133.6, None, None), (130.6, None, None), (130.4, None, None), (129.7, None, None), (129.1, None, None), (128.8, None, None), (127.8, None, None), (127.3, None, None), (126.7, None, None), (120... | 21 | 19 | 19 |
10.1002_anie.201610990 | CC(=O)C=Cc1ccoc1 | 26 | 26 | [0.14735754 0.43203127 0.28182447 0.4914063 ] | [0.14356618 0.51640628 0.85634199 0.74296878] | 1H NMR | 400 MHz | CDCl3 | 7.62 (s, 1H), 7.36 (t, J = 9.4 Hz, 2H), 6.53 (dd, J = 1.2, 0.7 Hz, 1H), 6.38 (d, J = 16.1 Hz, 1H), 2.26 (s, 3H) | null | [('s', [], '1H', 7.62, 7.62), ('t', ['9.4Hz'], '2H', 7.36, 7.36), ('dd', ['1.2Hz', '0.7Hz'], '1H', 6.53, 6.53), ('d', ['16.1Hz'], '1H', 6.38, 6.38), ('s', [], '3H', 2.26, 2.26)] | 8 | 6 | 8 |
10.1002_anie.201610990 | CC(=O)C=Cc1ccoc1 | 26 | 26 | [0.14735754 0.43203127 0.28182447 0.4914063 ] | [0.14356618 0.51640628 0.85634199 0.74296878] | 13C NMR | 101 MHz | CDCl3 | 198.1, 144.9, 144.5, 133.3, 127.2, 122.7, 107.4, 27.3 | null | [(198.1, None, None), (144.9, None, None), (144.5, None, None), (133.3, None, None), (127.2, None, None), (122.7, None, None), (107.4, None, None), (27.3, None, None)] | 8 | 8 | 8 |
10.1002_anie.201610990 | c1ccc(Cn2cc(/C=C/C(C)=O)c3c2cccc3)cc1 | 27 | 27 | [0.14710479 0.38984376 0.31266087 0.46328127] | [0.14356618 0.49062502 0.85431985 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.82 (m, 1H), 7.67 (d, J = 16.2 Hz, 1H), 7.34 (s, 1H), 7.30-7.11 (m, 6H), 7.12-7.01 (m, 2H), 6.69 (d, J = 16.2 Hz, 1H), 5.22 (s, 2H), 2.27 (s, 3H) | null | [('m', [], '1H', 7.9, 7.82), ('d', ['16.2Hz'], '1H', 7.67, 7.67), ('s', [], '1H', 7.34, 7.34), ('m', [], '6H', 7.3, 7.11), ('m', [], '2H', 7.12, 7.01), ('d', ['16.2Hz'], '1H', 6.69, 6.69), ('s', [], '2H', 5.22, 5.22), ('s', [], '3H', 2.27, 2.27)] | 17 | 12 | 17 |
10.1002_anie.201610990 | c1ccc(Cn2cc(/C=C/C(C)=O)c3c2cccc3)cc1 | 27 | 27 | [0.14710479 0.38984376 0.31266087 0.46328127] | [0.14356618 0.49062502 0.85431985 0.90000006] | 13C NMR | 101 MHz | CDCl3 | 198.5, 137.8, 137.0, 136.0, 132.9, 129.0, 128.1, 127.0, 126.3, 123.3, 122.9, 121.6, 120.7, 112.6, 110.6, 50.5, 27.2 | null | [(198.5, None, None), (137.8, None, None), (137.0, None, None), (136.0, None, None), (132.9, None, None), (129.0, None, None), (128.1, None, None), (127.0, None, None), (126.3, None, None), (123.3, None, None), (122.9, None, None), (121.6, None, None), (120.7, None, None), (112.6, None, None), (110.6, None, None), (50.... | 19 | 17 | 17 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.