Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_anie.201610990 | c1ccc(CC/C=C/C(C)=O)cc1 | 28 | 28 | [0.14836857 0.12910157 0.28056069 0.16699221] | [0.14356618 0.19179689 0.85431985 0.44218753] | 1H NMR | 400 MHz | CDCl3 | 7.23 (t, J = 7.3 Hz, 2H), 7.18-7.07 (m, 3H), 6.75 (dt, J = 16.0, 6.8 Hz, 1H), 6.02 (dt, J = 16.0, 1.4 Hz, 1H), 2.77-2.66 (m, 2H), 2.55-2.41 (m, 2H), 2.16 (s, 3H) | null | [('t', ['7.3Hz'], '2H', 7.23, 7.23), ('m', [], '3H', 7.18, 7.07), ('dt', ['16.0Hz', '6.8Hz'], '1H', 6.75, 6.75), ('dt', ['16.0Hz', '1.4Hz'], '1H', 6.02, 6.02), ('m', [], '2H', 2.77, 2.66), ('m', [], '2H', 2.55, 2.41), ('s', [], '3H', 2.16, 2.16)] | 14 | 8 | 14 |
10.1002_anie.201610990 | c1ccc(CC/C=C/C(C)=O)cc1 | 28 | 28 | [0.14836857 0.12910157 0.28056069 0.16699221] | [0.14356618 0.19179689 0.85431985 0.44218753] | 13C NMR | 101 MHz | CDCl3 | 198.6, 147.1, 140.6, 131.7, 128.5, 128.3, 126.2, 34.4, 34.1, 26.9 | null | [(198.6, None, None), (147.1, None, None), (140.6, None, None), (131.7, None, None), (128.5, None, None), (128.3, None, None), (126.2, None, None), (34.4, None, None), (34.1, None, None), (26.9, None, None)] | 12 | 10 | 10 |
10.1002_anie.201610990 | c1ccc(CC/C=C/C(=O)C2CC2)cc1 | 28 | 28 | [0.14811582 0.47187505 0.29016545 0.52031253] | [0.14356618 0.54765628 0.85431985 0.79921877] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.28 (m, 2H), 7.27-7.17 (m, 3H), 6.96 (m, 1H), 6.28 (dt, J = 15.8, 1.5 Hz, 1H), 2.90-2.77 (m, 2H), 2.66-2.52 (m, 2H), 2.13 (tt, J = 7.9, 4.6 Hz, 1H), 1.14-1.06 (m, 2H), 0.92 (m, 2H) | null | [('m', [], '2H', 7.38, 7.28), ('m', [], '3H', 7.27, 7.17), ('m', [], '1H', 6.96, 6.96), ('dt', ['15.8Hz', '1.5Hz'], '1H', 6.28, 6.28), ('m', [], '2H', 2.9, 2.77), ('m', [], '2H', 2.66, 2.52), ('tt', ['7.9Hz', '4.6Hz'], '1H', 2.13, 2.13), ('m', [], '2H', 1.14, 1.06), ('m', [], '2H', 0.92, 0.92)] | 16 | 9 | 16 |
10.1002_anie.201610990 | c1ccc(CC/C=C/C(=O)C2CC2)cc1 | 28 | 28 | [0.14811582 0.47187505 0.29016545 0.52031253] | [0.14356618 0.54765628 0.85431985 0.79921877] | 13C NMR | 101 MHz | CDCl3 | 200.1, 145.5, 140.8, 130.8, 128.5, 128.3, 126.2, 34.5, 34.2, 18.7, 11.0 | null | [(200.1, None, None), (145.5, None, None), (140.8, None, None), (130.8, None, None), (128.5, None, None), (128.3, None, None), (126.2, None, None), (34.5, None, None), (34.2, None, None), (18.7, None, None), (11.0, None, None)] | 14 | 11 | 11 |
10.1002_anie.201610990 | CC(C)(C)OC(=O)NCCC(/C=C/CCc1ccccc1)=O | 28 | 29 | [0.14811582 0.82578131 0.34829966 0.8742188 ] | [0.14381894 0.1288086 0.859375 0.40468752] | 1H NMR | 400 MHz | CDCl3 | 7.22 (dd, J = 14.0, 6.5 Hz, 2H), 7.17-7.06 (m, 3H), 6.79 (dt, J = 15.9, 6.8 Hz, 1H), 6.02 (d, J = 16.0 Hz, 1H), 4.97 (s, 1H), 3.32 (m, 2H), 2.78-2.61 (m, 4H), 2.55-2.31 (m, 2H), 1.35 (s, 9H) | null | [('dd', ['14.0Hz', '6.5Hz'], '2H', 7.22, 7.22), ('m', [], '3H', 7.17, 7.06), ('dt', ['15.9Hz', '6.8Hz'], '1H', 6.79, 6.79), ('d', ['16.0Hz'], '1H', 6.02, 6.02), ('s', [], '1H', 4.97, 4.97), ('m', [], '2H', 3.32, 3.32), ('m', [], '4H', 2.78, 2.61), ('m', [], '2H', 2.55, 2.31), ('s', [], '9H', 1.35, 1.35)] | 25 | 11 | 25 |
10.1002_anie.201610990 | CC(C)(C)OC(=O)NCCC(/C=C/CCc1ccccc1)=O | 28 | 29 | [0.14811582 0.82578131 0.34829966 0.8742188 ] | [0.14381894 0.1288086 0.859375 0.40468752] | 13C NMR | 101 MHz | CDCl3 | 199.4, 155.9, 147.0, 140.5, 130.8, 128.5, 128.3, 126.2, 79.2, 39.7, 35.3, 34.3, 34.1, 28.4 | null | [(199.4, None, None), (155.9, None, None), (147.0, None, None), (140.5, None, None), (130.8, None, None), (128.5, None, None), (128.3, None, None), (126.2, None, None), (79.2, None, None), (39.7, None, None), (35.3, None, None), (34.3, None, None), (34.1, None, None), (28.4, None, None)] | 18 | 14 | 14 |
10.1002_anie.201610990 | O(C/C=C/C(C)=O)Cc1ccccc1 | 29 | 29 | [0.14811582 0.43203127 0.29142923 0.46953128] | [0.14356618 0.49609379 0.85431985 0.72109377] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.19 (m, 5H), 6.73 (dt, J = 16.1, 4.5 Hz, 1H), 6.28 (dt, J = 16.1, 1.9 Hz, 1H), 4.50 (s, 2H), 4.13 (dd, J = 4.5, 1.9 Hz, 2H), 2.20 (s, 3H) | null | [('m', [], '5H', 7.35, 7.19), ('dt', ['16.1Hz', '4.5Hz'], '1H', 6.73, 6.73), ('dt', ['16.1Hz', '1.9Hz'], '1H', 6.28, 6.28), ('s', [], '2H', 4.5, 4.5), ('dd', ['4.5Hz', '1.9Hz'], '2H', 4.13, 4.13), ('s', [], '3H', 2.2, 2.2)] | 14 | 8 | 14 |
10.1002_anie.201610990 | O(C/C=C/C(C)=O)Cc1ccccc1 | 29 | 29 | [0.14811582 0.43203127 0.29142923 0.46953128] | [0.14356618 0.49609379 0.85431985 0.72109377] | 13C NMR | 101 MHz | CDCl3 | 198.2, 143.0, 137.6, 130.3, 128.5, 127.9, 127.7, 72.9, 68.8, 27.3 | null | [(198.2, None, None), (143.0, None, None), (137.6, None, None), (130.3, None, None), (128.5, None, None), (127.9, None, None), (127.7, None, None), (72.9, None, None), (68.8, None, None), (27.3, None, None)] | 12 | 10 | 10 |
10.1002_anie.201610990 | CCCCCCC#CC(CCc1ccccc1)O | 31 | 31 | [0.14811582 0.43554691 0.32251839 0.47773442] | [0.14356618 0.50234377 0.85533092 0.88593755] | 1H NMR | 400 MHz | CDCl3 | 7.31 (m, 2H), 7.27-7.16 (m, 3H), 4.39 (m, 1H), 2.82 (t, J = 7.9 Hz, 2H), 2.25 (m, 2H), 2.09-1.96 (m, 2H), 1.59-1.49 (m, 2H), 1.48-1.38 (m, 2H), 1.38-1.26 (m, 4H), 0.92 (t, J = 6.9 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.31), ('m', [], '3H', 7.27, 7.16), ('m', [], '1H', 4.39, 4.39), ('t', ['7.9Hz'], '2H', 2.82, 2.82), ('m', [], '2H', 2.25, 2.25), ('m', [], '2H', 2.09, 1.96), ('m', [], '2H', 1.59, 1.49), ('m', [], '2H', 1.48, 1.38), ('m', [], '4H', 1.38, 1.26), ('t', ['6.9Hz'], '3H', 0.92, 0.92)] | 24 | 13 | 23 |
10.1002_anie.201610990 | CCCCCCC#CC(CCc1ccccc1)O | 31 | 31 | [0.14811582 0.43554691 0.32251839 0.47773442] | [0.14356618 0.50234377 0.85533092 0.88593755] | 13C NMR | 101 MHz | CDCl3 | 141.5, 128.5, 128.4, 125.9, 86.1, 81.0, 62.1, 39.6, 31.5, 31.3, 28.6, 28.5, 22.5, 18.7, 14.0 | null | [(141.5, None, None), (128.5, None, None), (128.4, None, None), (125.9, None, None), (86.1, None, None), (81.0, None, None), (62.1, None, None), (39.6, None, None), (31.5, None, None), (31.3, None, None), (28.6, None, None), (28.5, None, None), (22.5, None, None), (18.7, None, None), (14.0, None, None)] | 17 | 15 | 15 |
10.1002_anie.201610990 | CCCCCCC=CC(CCc1ccccc1)=O | 32 | 32 | [0.1476103 0.44218753 0.29926472 0.47968755] | [0.14356618 0.50625002 0.85533092 0.88906252] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.16 (m, 2H), 7.10 (m, 3H), 6.09-5.94 (m, 2H), 2.89-2.79 (m, 2H), 2.77-2.64 (m, 2H), 2.62-2.46 (m, 2H), 1.40-1.29 (m, 2H), 1.29-1.14 (m, 6H), 0.81 (t, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 7.25, 7.16), ('m', [], '3H', 7.1, 7.1), ('m', [], '2H', 6.09, 5.94), ('m', [], '2H', 2.89, 2.79), ('m', [], '2H', 2.77, 2.64), ('m', [], '2H', 2.62, 2.46), ('m', [], '2H', 1.4, 1.29), ('m', [], '6H', 1.29, 1.14), ('t', ['6.8Hz'], '3H', 0.81, 0.81)] | 24 | 13 | 24 |
10.1002_anie.201610990 | CCCCCCC=CC(CCc1ccccc1)=O | 32 | 32 | [0.1476103 0.44218753 0.29926472 0.47968755] | [0.14356618 0.50625002 0.85533092 0.88906252] | 13C NMR | 101 MHz | CDCl3 | 200.5, 149.1, 141.2, 128.4, 128.3, 126.4, 126.0, 45.7, 31.6, 29.9, 29.5, 29.1, 29.0, 22.6, 14.1 | null | [(200.5, None, None), (149.1, None, None), (141.2, None, None), (128.4, None, None), (128.3, None, None), (126.4, None, None), (126.0, None, None), (45.7, None, None), (31.6, None, None), (29.9, None, None), (29.5, None, None), (29.1, None, None), (29.0, None, None), (22.6, None, None), (14.1, None, None)] | 17 | 15 | 15 |
10.1002_anie.201610990 | CC(O)C#C[Si](C)(C)c1ccccc1 | 33 | 33 | [0.14786306 0.36601566 0.30710021 0.42421877] | [0.14356618 0.44140629 0.85431985 0.85000002] | 1H NMR | 400 MHz | CDCl3 | 7.49 (m, 2H), 7.25 (m, 3H), 4.42 (q, J = 6.6 Hz, 1H), 1.35 (d, J = 6.6 Hz, 3H), 0.30 (d, J = 0.6 Hz, 6H) | null | [('m', [], '2H', 7.49, 7.49), ('m', [], '3H', 7.25, 7.25), ('q', ['6.6Hz'], '1H', 4.42, 4.42), ('d', ['6.6Hz'], '3H', 1.35, 1.35), ('d', ['0.6Hz'], '6H', 0.3, 0.3)] | 16 | 7 | 15 |
10.1002_anie.201610990 | CC(O)C#C[Si](C)(C)c1ccccc1 | 33 | 33 | [0.14786306 0.36601566 0.30710021 0.42421877] | [0.14356618 0.44140629 0.85431985 0.85000002] | 13C NMR | 101 MHz | CDCl3 | 137.6, 134.6, 130.4, 128.8, 110.3, 87.4, 59.7, 25.1, 0.0 | null | [(137.6, None, None), (134.6, None, None), (130.4, None, None), (128.8, None, None), (110.3, None, None), (87.4, None, None), (59.7, None, None), (25.1, None, None), (0.0, None, None)] | 12 | 9 | 9 |
10.1002_anie.201610990 | [Si](/C=C/C(C)=O)(C)(C)c1ccccc1 | 34 | 34 | [0.1476103 0.49765627 0.30684744 0.53750002] | [0.1440717 0.56250004 0.85381442 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.37 (m, 2H), 7.33-7.24 (m, 3H), 7.03 (d, J = 19.2 Hz, 1H), 6.40 (d, J = 19.2 Hz, 1H), 2.18 (s, 3H), 0.34 (s, 6H) | null | [('m', [], '2H', 7.48, 7.37), ('m', [], '3H', 7.33, 7.24), ('d', ['19.2Hz'], '1H', 7.03, 7.03), ('d', ['19.2Hz'], '1H', 6.4, 6.4), ('s', [], '3H', 2.18, 2.18), ('s', [], '6H', 0.34, 0.34)] | 16 | 7 | 16 |
10.1002_anie.201610990 | [Si](/C=C/C(C)=O)(C)(C)c1ccccc1 | 34 | 34 | [0.1476103 0.49765627 0.30684744 0.53750002] | [0.1440717 0.56250004 0.85381442 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 198.5, 145.5, 144.1, 136.3, 133.8, 129.6, 128.1, 26.3,-3.1 | null | [(198.5, None, None), (145.5, None, None), (144.1, None, None), (136.3, None, None), (133.8, None, None), (129.6, None, None), (128.1, None, None), (26.3, None, None), (-3.1, None, None)] | 12 | 9 | 9 |
10.1002_anie.201610990 | c1(/C(C)=C/C(OCC)=O)ccccc1 | 35 | 35 | [0.14862133 0.41484378 0.26590076 0.45234376] | [0.14356618 0.47812502 0.85533092 0.78281256] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.34 (m, 2H), 7.34-7.25 (m, 3H), 6.06 (d, J = 1.3 Hz, 1H), 4.14 (q, J = 7.1 Hz, 2H), 2.50 (d, J = 1.3 Hz, 3H), 1.24 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.45, 7.34), ('m', [], '3H', 7.34, 7.25), ('d', ['1.3Hz'], '1H', 6.06, 6.06), ('q', ['7.1Hz'], '2H', 4.14, 4.14), ('d', ['1.3Hz'], '3H', 2.5, 2.5), ('t', ['7.1Hz'], '3H', 1.24, 1.24)] | 14 | 7 | 14 |
10.1002_anie.201610990 | c1(/C(C)=C/C(=O)N(C)OC)ccccc1 | 35 | 36 | [0.14811582 0.80937503 0.29370406 0.86562502] | [0.14356618 0.12812501 0.85330888 0.40468752] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.35 (m, 2H), 7.31 (m, 3H), 6.50 (s, 1H), 3.64 (s, 3H), 3.20 (s, 3H), 2.46 (s, 3H) | null | [('m', [], '2H', 7.48, 7.35), ('m', [], '3H', 7.31, 7.31), ('s', [], '1H', 6.5, 6.5), ('s', [], '3H', 3.64, 3.64), ('s', [], '3H', 3.2, 3.2), ('s', [], '3H', 2.46, 2.46)] | 15 | 7 | 15 |
10.1002_anie.201610990 | c1(/C(C)=C/C(=O)N(C)OC)ccccc1 | 35 | 36 | [0.14811582 0.80937503 0.29370406 0.86562502] | [0.14356618 0.12812501 0.85330888 0.40468752] | 13C NMR | 101 MHz | CDCl3 | 167.9, 152.3, 143.0, 128.5, 128.4, 126.3, 116.0, 61.6, 32.3, 18.0 | null | [(167.9, None, None), (152.3, None, None), (143.0, None, None), (128.5, None, None), (128.4, None, None), (126.3, None, None), (116.0, None, None), (61.6, None, None), (32.3, None, None), (18.0, None, None)] | 12 | 10 | 10 |
10.1002_anie.201610990 | c1(/C(C)=C/C(C)=O)ccccc1 | 36 | 36 | [0.14811582 0.43125002 0.2603401 0.46875004] | [0.14356618 0.49531255 0.85330888 0.80000005] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.35 (m, 2H), 7.36-7.24 (m, 3H), 6.44 (d, J = 1.1 Hz, 1H), 2.47 (d, J = 1.3 Hz, 3H), 2.23 (s, 3H) | null | [('m', [], '2H', 7.53, 7.35), ('m', [], '3H', 7.36, 7.24), ('d', ['1.1Hz'], '1H', 6.44, 6.44), ('d', ['1.3Hz'], '3H', 2.47, 2.47), ('s', [], '3H', 2.23, 2.23)] | 12 | 6 | 12 |
10.1002_anie.201610990 | c1(/C(C)=C/C(C)=O)ccccc1 | 36 | 36 | [0.14811582 0.43125002 0.2603401 0.46875004] | [0.14356618 0.49531255 0.85330888 0.80000005] | 13C NMR | 101 MHz | CDCl3 | 198.9, 153.9, 142.5, 129.1, 128.5, 126.4, 124.5, 32.2, 18.3 | null | [(198.9, None, None), (153.9, None, None), (142.5, None, None), (129.1, None, None), (128.5, None, None), (126.4, None, None), (124.5, None, None), (32.2, None, None), (18.3, None, None)] | 11 | 9 | 9 |
10.1002_anie.201610990 | COc1ccc(/C(C)=C/C(C)=O)cc1 | 38 | 38 | [0.14874771 0.35156254 0.33465075 0.41640627] | [0.14482997 0.44140629 0.85431985 0.6429688 ] | 1H NMR | 400 MHz | CDCl3 | 7.40 (d, J = 8.9 Hz, 2H), 6.84 (d, J = 8.9 Hz, 2H), 6.43 (s, 1H), 3.77 (s, 3H), 2.46 (d, J = 1.1 Hz, 3H), 2.21 (s, 3H) | null | [('d', ['8.9Hz'], '2H', 7.4, 7.4), ('d', ['8.9Hz'], '2H', 6.84, 6.84), ('s', [], '1H', 6.43, 6.43), ('s', [], '3H', 3.77, 3.77), ('d', ['1.1Hz'], '3H', 2.46, 2.46), ('s', [], '3H', 2.21, 2.21)] | 14 | 6 | 14 |
10.1002_anie.201610990 | COc1ccc(/C(C)=C/C(C)=O)cc1 | 38 | 38 | [0.14874771 0.35156254 0.33465075 0.41640627] | [0.14482997 0.44140629 0.85431985 0.6429688 ] | 13C NMR | 101 MHz | CDCl3 | 198.8, 160.5, 153.3, 134.5, 127.9, 122.8, 113.9, 55.3, 32.3, 18.0 | null | [(198.8, None, None), (160.5, None, None), (153.3, None, None), (134.5, None, None), (127.9, None, None), (122.8, None, None), (113.9, None, None), (55.3, None, None), (32.3, None, None), (18.0, None, None)] | 12 | 10 | 10 |
10.1002_anie.201610990 | CC(=O)/C=C(\C)c1cccc(F)c1 | 38 | 38 | [0.14659928 0.66757819 0.28586858 0.75039064] | [0.14482997 0.77656255 0.85431985 0.89843758] | 1H NMR | 400 MHz | CDCl3 | 7.26 (m, 1H), 7.22-7.15 (m, 1H), 7.14-7.06 (m, 1H), 6.98 (m, 1H), 6.42 (d, J = 1.1 Hz, 1H), 2.42 (d, J = 1.2 Hz, 3H), 2.22 (s, 3H) | null | [('m', [], '1H', 7.26, 7.26), ('m', [], '1H', 7.22, 7.15), ('m', [], '1H', 7.14, 7.06), ('m', [], '1H', 6.98, 6.98), ('d', ['1.1Hz'], '1H', 6.42, 6.42), ('d', ['1.2Hz'], '3H', 2.42, 2.42), ('s', [], '3H', 2.22, 2.22)] | 11 | 7 | 11 |
10.1002_anie.201610990 | CC(=O)/C=C(\C)c1cccc(F)c1 | 38 | 38 | [0.14659928 0.66757819 0.28586858 0.75039064] | [0.14482997 0.77656255 0.85431985 0.89843758] | 13C NMR | 101 MHz | CDCl3 | 198.7, 162.8 (d, J = 246.2 Hz), 152.1 (d, J = 2.1 Hz), 144.7 (d, J = 7.3 Hz), 130.0 (d, J = 8.3 Hz), 125.1, 122.1 (d, J = 2.9 Hz), 115.8 (d, J = 21.2 Hz), 113.4 (d, J = 22.3 Hz), 32.2, 18.1 | null | [(198.7, None, None), (162.8, 'd', 246.2), (152.1, 'd', 2.1), (144.7, 'd', 7.3), (130.0, 'd', 8.3), (125.1, None, None), (122.1, 'd', 2.9), (115.8, 'd', 21.2), (113.4, 'd', 22.3), (32.2, None, None), (18.1, None, None)] | 11 | 11 | 11 |
10.1002_anie.201610990 | CC(=O)/C=C(\C)c1cccc(F)c1 | 38 | 38 | [0.14659928 0.66757819 0.28586858 0.75039064] | [0.14482997 0.77656255 0.85431985 0.89843758] | 19F NMR | 377 MHz | CDCl3 | -114.8 | null | [(-114.8, None, None)] | 1 | 1 | 1 |
10.1002_anie.201610990 | CC(=O)/C=C(\C)c1cccs1 | 39 | 39 | [0.14685203 0.25781252 0.28157171 0.31328126] | [0.14457721 0.34023439 0.85431985 0.54023442] | 1H NMR | 400 MHz | CDCl3 | 7.28 (m, 2H), 6.99 (dd, J = 5.1, 3.7 Hz, 1H), 6.56 (d, J = 0.7 Hz, 1H), 2.50 (d, J = 1.1 Hz, 3H), 2.21 (s, 3H) | null | [('m', [], '2H', 7.28, 7.28), ('dd', ['5.1Hz', '3.7Hz'], '1H', 6.99, 6.99), ('d', ['0.7Hz'], '1H', 6.56, 6.56), ('d', ['1.1Hz'], '3H', 2.5, 2.5), ('s', [], '3H', 2.21, 2.21)] | 10 | 6 | 10 |
10.1002_anie.201610990 | CC(=O)/C=C(\C)c1cccs1 | 39 | 39 | [0.14685203 0.25781252 0.28157171 0.31328126] | [0.14457721 0.34023439 0.85431985 0.54023442] | 13C NMR | 101 MHz | CDCl3 | 198.4, 146.1, 145.8, 128.1, 127.4, 127.3, 121.4, 32.3, 17.6 | null | [(198.4, None, None), (146.1, None, None), (145.8, None, None), (128.1, None, None), (127.4, None, None), (127.3, None, None), (121.4, None, None), (32.3, None, None), (17.6, None, None)] | 9 | 9 | 9 |
10.1002_anie.201610990 | C/C(CCCc1ccccc1)=C\C(C)=O | 39 | 39 | [0.14786306 0.56601565 0.30128678 0.60429691] | [0.14457721 0.63046877 0.85431985 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.27 (m, 2H), 7.26-7.15 (m, 3H), 6.09 (d, J = 0.8 Hz, 1H), 2.70-2.59 (m, 2H), 2.27-2.09 (m, 8H), 1.93-1.75 (m, 2H) | null | [('m', [], '2H', 7.39, 7.27), ('m', [], '3H', 7.26, 7.15), ('d', ['0.8Hz'], '1H', 6.09, 6.09), ('m', [], '2H', 2.7, 2.59), ('m', [], '8H', 2.27, 2.09), ('m', [], '2H', 1.93, 1.75)] | 18 | 9 | 18 |
10.1002_anie.201610990 | C/C(CCCc1ccccc1)=C\C(C)=O | 39 | 39 | [0.14786306 0.56601565 0.30128678 0.60429691] | [0.14457721 0.63046877 0.85431985 0.82968756] | 13C NMR | 101 MHz | CDCl3 | 198.8, 158.2, 141.8, 128.4, 125.9, 123.7, 40.6, 35.4, 31.8, 29.1, 19.2 | null | [(198.8, None, None), (158.2, None, None), (141.8, None, None), (128.4, None, None), (125.9, None, None), (123.7, None, None), (40.6, None, None), (35.4, None, None), (31.8, None, None), (29.1, None, None), (19.2, None, None)] | 14 | 12 | 11 |
10.1002_anie.201610990 | C(C)(C)(C)[C@@H]1N=C(C2=NC=CC=N2)OC1 | 40 | 40 | [0.16732538 0.28359377 0.27980241 0.35703127] | [0.1440717 0.36953127 0.85583646 0.72812506] | 1H NMR | 400 MHz | DMSO-d6 | 8.95 (d, J = 4.9 Hz, 2H), 7.67 (t, J = 4.9 Hz, 1H), 4.45 (dd, J = 10.3, 8.9 Hz, 1H), 4.30 (t, J = 8.8 Hz, 1H), 4.11 (dd, J = 10.3, 8.7 Hz, 1H), 0.91 (s, 9H) | null | [('d', ['4.9Hz'], '2H', 8.95, 8.95), ('t', ['4.9Hz'], '1H', 7.67, 7.67), ('dd', ['10.3Hz', '8.9Hz'], '1H', 4.45, 4.45), ('t', ['8.8Hz'], '1H', 4.3, 4.3), ('dd', ['10.3Hz', '8.7Hz'], '1H', 4.11, 4.11), ('s', [], '9H', 0.91, 0.91)] | 15 | 5 | 15 |
10.1002_anie.201610990 | C(C)(C)(C)[C@@H]1N=C(C2=NC=CC=N2)OC1 | 40 | 40 | [0.16732538 0.28359377 0.27980241 0.35703127] | [0.1440717 0.36953127 0.85583646 0.72812506] | 13C NMR | 101 MHz | DMSO-d6 | 160.6, 157.7, 155.5, 122.6, 75.8, 68.6, 33.5, 25.6 | null | [(160.6, None, None), (157.7, None, None), (155.5, None, None), (122.6, None, None), (75.8, None, None), (68.6, None, None), (33.5, None, None), (25.6, None, None)] | 11 | 8 | 8 |
10.1039_d2ob01839j | C(=CC(=O)c1cc(OC)ccc1OC)C(=O)OC | 1 | 1 | [0.59650509 0.44296877 0.76330556 0.51718752] | [0.09223736 0.56484376 0.90414703 0.59765629] | 1H NMR | 600 MHz | CDCl3 | 7.83 (d, J = 15.6 Hz, 1H), 7.23 (d, J = 3.6 Hz, 1H), 7.08 (dd, J = 9.0, 3.6 Hz, 1H), 6.93 (d, J = 9.0 Hz, 1H), 6.76 (d, J = 15.6 Hz, 1H), 3.87 (s, 3H), 3.82 (s, 3H), 3.80 (s, 3H) | null | [('d', ['15.6Hz'], '1H', 7.83, 7.83), ('d', ['3.6Hz'], '1H', 7.23, 7.23), ('dd', ['9.0Hz', '3.6Hz'], '1H', 7.08, 7.08), ('d', ['9.0Hz'], '1H', 6.93, 6.93), ('d', ['15.6Hz'], '1H', 6.76, 6.76), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.8, 3.8)] | 14 | 8 | 14 |
10.1039_d2ob01839j | C(=CC(=O)c1cc(OC)ccc1OC)C(=O)OC | 1 | 1 | [0.59650509 0.44296877 0.76330556 0.51718752] | [0.09223736 0.56484376 0.90414703 0.59765629] | 13C NMR | 150 MHz | CDCl3 | 190.7, 166.4, 153.60, 153.56, 141.1, 129.4, 127.6, 121.2, 114.1, 113.3, 56.2, 55.8, 52.1 | null | [(190.7, None, None), (166.4, None, None), (153.6, None, None), (153.56, None, None), (141.1, None, None), (129.4, None, None), (127.6, None, None), (121.2, None, None), (114.1, None, None), (113.3, None, None), (56.2, None, None), (55.8, None, None), (52.1, None, None)] | 13 | 13 | 13 |
10.1039_d2ob01839j | COC(=O)C(CC(=O)c1cc(OC)ccc1O)Sc1ccccc1 | 2 | 2 | [0.57883082 0.07587891 0.74673598 0.14970704] | [0.09113272 0.18085938 0.90469937 0.42656253] | 1H NMR | 600 MHz | CDCl3 | 11.48 (s, 1H), 7.54-7.51 (m, 2H), 7.36-7.34 (m, 3H), 7.13-7.11 (m, 2H), 6.92 (dd, J = 8.4, 1.2 Hz, 1H), 4.22 (dd, J = 9.6, 4.2 Hz, 1H), 3.80 (s, 3H), 3.71 (s, 3H), 3.69 (dd, J = 18.0, 9.6 Hz, 1H), 3.41 (dd, J = 18.0, 4.2 Hz, 1H) | null | [('s', [], '1H', 11.48, 11.48), ('m', [], '2H', 7.54, 7.51), ('m', [], '3H', 7.36, 7.34), ('m', [], '2H', 7.13, 7.11), ('dd', ['8.4Hz', '1.2Hz'], '1H', 6.92, 6.92), ('dd', ['9.6Hz', '4.2Hz'], '1H', 4.22, 4.22), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 3.71, 3.71), ('dd', ['18.0Hz', '9.6Hz'], '1H', 3.69, 3.69), ('dd',... | 18 | 11 | 18 |
10.1039_d2ob01839j | COC(=O)C(CC(=O)c1cc(OC)ccc1O)Sc1ccccc1 | 2 | 2 | [0.57883082 0.07587891 0.74673598 0.14970704] | [0.09113272 0.18085938 0.90469937 0.42656253] | 13C NMR | 150 MHz | CDCl3 | 201.9, 171.8, 156.8, 151.8, 133.8 (2C), 132.0, 129.1 (2C), 128.8, 124.8, 119.5, 118.3, 112.1, 56.0, 52.6, 44.9, 40.7 | null | [(201.9, None, None), (171.8, None, None), (156.8, None, None), (151.8, None, None), (133.8, None, None), (132.0, None, None), (129.1, None, None), (128.8, None, None), (124.8, None, None), (119.5, None, None), (118.3, None, None), (112.1, None, None), (56.0, None, None), (52.6, None, None), (44.9, None, None), (40.7, ... | 18 | 16 | 16 |
10.1039_d2ob01839j | O(c1ccc(OC)cc1C(=O)CC(Sc1ccccc1)C(=O)OC)[Si](C)(C)C(C)(C)C | 2 | 2 | [0.572203 0.48203127 0.75557311 0.55703126] | [0.09113272 0.5855469 0.90580395 0.85546882] | 1H NMR | 600 MHz | CDCl3 | 7.49-7.47 (m, 2H), 7.31-7.29 (m, 3H), 7.17 (d, J = 3.0 Hz, 1H), 6.94 (dd, J = 9.0, 3.0 Hz, 1H), 6.80 (d, J = 9.0 Hz, 1H), 4.20 (dd, J = 9.6, 4.8 Hz, 1H), 3.76 (s, 3H), 3.70 (dd, J = 18.6, 9.6 Hz, 1H), 3.68 (s, 3H), 3.51 (dd, J = 10.6, 4.8 Hz, 1H), 0.99 (s, 9H), 0.27 (s, 3H), 0.25 (s, 3H) | null | [('m', [], '2H', 7.49, 7.47), ('m', [], '3H', 7.31, 7.29), ('d', ['3.0Hz'], '1H', 7.17, 7.17), ('dd', ['9.0Hz', '3.0Hz'], '1H', 6.94, 6.94), ('d', ['9.0Hz'], '1H', 6.8, 6.8), ('dd', ['9.6Hz', '4.8Hz'], '1H', 4.2, 4.2), ('s', [], '3H', 3.76, 3.76), ('dd', ['18.6Hz', '9.6Hz'], '1H', 3.7, 3.7), ('s', [], '3H', 3.68, 3.68)... | 32 | 12 | 32 |
10.1039_d2ob01839j | O(c1ccc(OC)cc1C(=O)CC(Sc1ccccc1)C(=O)OC)[Si](C)(C)C(C)(C)C | 2 | 2 | [0.572203 0.48203127 0.75557311 0.55703126] | [0.09113272 0.5855469 0.90580395 0.85546882] | 13C NMR | 150 MHz | CDCl3 | 198.7, 172.2, 153.6, 149.3, 133.2 (2C), 132.8, 129.2, 129.0 (2C), 128.2, 121.2, 120.9, 112.9, 55.7, 52.3, 45.9, 45.7, 26.0 (3C), 18.5 | null | [(198.7, None, None), (172.2, None, None), (153.6, None, None), (149.3, None, None), (133.2, None, None), (132.8, None, None), (129.2, None, None), (129.0, None, None), (128.2, None, None), (121.2, None, None), (120.9, None, None), (112.9, None, None), (55.7, None, None), (52.3, None, None), (45.9, None, None), (45.7, ... | 24 | 19 | 18 |
10.1039_d2ob01839j | O(c1ccc(OC)cc1[C@@H]1C=C(CCC=C(C)C)C(=O)O1)[Si](C)(C)C(C)(C)C | 4 | 4 | [0.59981898 0.73984381 0.81522357 0.83203132] | [0.09278968 0.86406253 0.90359469 0.92031251] | 13C NMR | 150 MHz | CDCl3 | 174.4, 154.3, 148.0, 146.6, 133.2, 132.9, 126.6, 122.8, 119.2, 114.9, 111.3, 77.8, 55.8, 25.9 (4C), 25.7, 25.4, 18.3, 17.9,-3.9,-4.3 | null | [(174.4, None, None), (154.3, None, None), (148.0, None, None), (146.6, None, None), (133.2, None, None), (132.9, None, None), (126.6, None, None), (122.8, None, None), (119.2, None, None), (114.9, None, None), (111.3, None, None), (77.8, None, None), (55.8, None, None), (25.9, None, None), (25.7, None, None), (25.4, N... | 23 | 19 | 20 |
10.1039_d2ob01839j | CC(C)=CCCC1=C[C@@H](c2cc(O)ccc2O)OC1=O | 5 | 5 | [0.6064468 0.33437501 0.80749112 0.42734377] | [0.09278968 0.45820313 0.90469937 0.5777344 ] | 1H NMR | 600 MHz | CD3COCD3 | 8.26 (s, 1H), 7.80 (s, 1H), 7.35 (d, J = 1.8 Hz, 1H), 6.75 (d, J = 9.0 Hz, 1H), 6.65 (dd, J = 9.0, 2.4 Hz, 1H), 6.53 (d, J = 2.4 Hz, 1H), 5.13 (brt, J = 7.2 Hz, 1H), 2.33-2.30 (m, 2H), 2.29-2.25 (brm, 2H), 1.64 (d, J = 1.2 Hz, 3H), 1.58 (s, 3H) | null | [('s', [], '1H', 8.26, 8.26), ('s', [], '1H', 7.8, 7.8), ('d', ['1.8Hz'], '1H', 7.35, 7.35), ('d', ['9.0Hz'], '1H', 6.75, 6.75), ('dd', ['9.0Hz', '2.4Hz'], '1H', 6.65, 6.65), ('d', ['2.4Hz'], '1H', 6.53, 6.53), ('brt', ['7.2Hz'], '1H', 5.13, 5.13), ('m', [], '2H', 2.33, 2.3), ('m', [], '2H', 2.29, 2.25), ('d', ['1.2Hz'... | 18 | 11 | 17 |
10.1039_d2ob01839j | CC(C)=CCCC1=C[C@@H](c2cc(O)ccc2O)OC1=O | 5 | 5 | [0.6064468 0.33437501 0.80749112 0.42734377] | [0.09278968 0.45820313 0.90469937 0.5777344 ] | 13C NMR | 150 MHz | CD3COCD3 | 174.4, 151.5, 149.4, 148.2, 133.2, 132.8, 124.0, 123.8, 117.1, 116.8, 113.2, 78.2, 26.7, 26.0, 25.7, 17.7 | null | [(174.4, None, None), (151.5, None, None), (149.4, None, None), (148.2, None, None), (133.2, None, None), (132.8, None, None), (124.0, None, None), (123.8, None, None), (117.1, None, None), (116.8, None, None), (113.2, None, None), (78.2, None, None), (26.7, None, None), (26.0, None, None), (25.7, None, None), (17.7, N... | 16 | 15 | 16 |
10.1039_d2ob01839j | C(O[Si](C)(C)C(C)(C)C)/C(C)=C/CCI | 5 | 5 | [0.59981898 0.78828129 0.75778237 0.81953129] | [0.09168504 0.86406253 0.90359469 0.92031251] | 1H NMR | 600 MHz | CDCl3 | 5.38 (tdd, J = 7.2, 1.2, 1.2 Hz, 1H), 4.00 (br s, 2H), 3.13 (t, J = 7.2 Hz, 2H), 2.63 (q, J = 7.2 Hz, 2H), 1.60 (br s, 3H), 0.91 (s, 9H), 0.07 (s, 6H) | null | [('tdd', ['7.2Hz', '1.2Hz', '1.2Hz'], '1H', 5.38, 5.38), ('brs', [], '2H', 4.0, 4.0), ('t', ['7.2Hz'], '2H', 3.13, 3.13), ('q', ['7.2Hz'], '2H', 2.63, 2.63), ('brs', [], '3H', 1.6, 1.6), ('s', [], '9H', 0.91, 0.91), ('s', [], '6H', 0.07, 0.07)] | 25 | 7 | 25 |
10.1039_d2ob01839j | C(O[Si](C)(C)C(C)(C)C)/C(C)=C/CCI | 5 | 5 | [0.59981898 0.78828129 0.75778237 0.81953129] | [0.09168504 0.86406253 0.90359469 0.92031251] | 13C NMR | 150 MHz | CDCl3 | 137.1, 122.4, 68.0, 31.9, 25.9 (3C), 18.4, 13.6, 5.4,-5.3 (2C) | null | [(137.1, None, None), (122.4, None, None), (68.0, None, None), (31.9, None, None), (25.9, None, None), (18.4, None, None), (13.6, None, None), (5.4, None, None), (-5.3, None, None)] | 12 | 9 | 9 |
10.1039_d2ob01839j | O(c1ccc(OC)cc1[C@@H]1C=C(CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)O1)[Si](C)(C)C(C)(C)C | 7 | 7 | [0.59429578 0.07768555 0.84173492 0.16914063] | [0.09113272 0.20156251 0.90414703 0.32226562] | 1H NMR | 600 MHz | CDCl3 | 7.14 (d, J = 1.8 Hz, 1H), 6.77 (d, J = 9.0 Hz, 1H), 6.74 (dd, J = 9.0, 3.0 Hz, 1H), 6.64 (d, J = 3.0 Hz, 1H), 6.19 (d, J = 1.8 Hz, 1H), 5.38 (tdd, J = 6.0, 1.2, 1.2 Hz, 1H), 3.97 (br s, 2H), 3.72 (s, 3H), 2.39 (td, J = 7.8 Hz, 1.2 Hz, 2H), 2.32 (dd, J = 14.4, 7.8 Hz, 2H), 1.58 (br s, 3H), 1.01 (s, 9H), 0.89 (s, 9H), 0.... | null | [('d', ['1.8Hz'], '1H', 7.14, 7.14), ('d', ['9.0Hz'], '1H', 6.77, 6.77), ('dd', ['9.0Hz', '3.0Hz'], '1H', 6.74, 6.74), ('d', ['3.0Hz'], '1H', 6.64, 6.64), ('d', ['1.8Hz'], '1H', 6.19, 6.19), ('tdd', ['6.0Hz', '1.2Hz', '1.2Hz'], '1H', 5.38, 5.38), ('brs', [], '2H', 3.97, 3.97), ('s', [], '3H', 3.72, 3.72), ('td', ['7.8H... | 48 | 15 | 48 |
10.1039_d2ob01839j | O(c1ccc(OC)cc1[C@@H]1C=C(CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)O1)[Si](C)(C)C(C)(C)C | 7 | 7 | [0.59429578 0.07768555 0.84173492 0.16914063] | [0.09113272 0.20156251 0.90414703 0.32226562] | 13C NMR | 150 MHz | CDCl3 | 174.2, 154.1, 147.9, 146.5, 135.9, 132.8, 126.4, 122.3, 119.2, 114.8, 111.2, 77.7, 68.2, 55.7, 25.9 (3C), 25.8 (3C), 25.3, 25.2, 18.4, 18.2, 13.5,-4.0,-4.4,-5.3 (2C) | null | [(174.2, None, None), (154.1, None, None), (147.9, None, None), (146.5, None, None), (135.9, None, None), (132.8, None, None), (126.4, None, None), (122.3, None, None), (119.2, None, None), (114.8, None, None), (111.2, None, None), (77.7, None, None), (68.2, None, None), (55.7, None, None), (25.9, None, None), (25.8, N... | 29 | 23 | 24 |
10.1039_d2ob01839j | O(C)c1ccc(O)c([C@@H]2C=C(CC/C=C(\C)CO)C(=O)O2)c1 | 7 | 7 | [0.6197025 0.52578126 0.83179316 0.61796878] | [0.09168504 0.65078126 0.90359469 0.77109381] | 13C NMR | 150 MHz | CDCl3 | 174.8, 153.5, 148.9, 147.5, 136.0, 132.3, 124.3, 122.6, 116.7, 114.8, 112.0, 78.6, 68.5, 55.8, 25.3, 24.9, 13.7 | null | [(174.8, None, None), (153.5, None, None), (148.9, None, None), (147.5, None, None), (136.0, None, None), (132.3, None, None), (124.3, None, None), (122.6, None, None), (116.7, None, None), (114.8, None, None), (112.0, None, None), (78.6, None, None), (68.5, None, None), (55.8, None, None), (25.3, None, None), (24.9, N... | 17 | 17 | 17 |
10.1039_d2ob01839j | C/C(=C\CCC1=C[C@@H](c2cc(O)ccc2O)OC1=O)CO | 8 | 8 | [0.61086536 0.09824219 0.82295608 0.19140627] | [0.09168504 0.22265627 0.90469937 0.34296876] | 1H NMR | 600 MHz | CD3OD | 7.35 (d, J = 1.2 Hz, 1H), 6.67 (d, J = 9.0 Hz, 1H), 6.60 (dd, J = 9.0, 3.0 Hz, 1H), 6.44 (d, J = 3.0 Hz, 1H), 6.24 (d, J = 1.2Hz, 1H), 5.40 (br t, J = 7.2 Hz, 1H), 3.90 (s, 2H), 2.40-2.30 (m, 4H), 1.61 (s, 3H) | null | [('d', ['1.2Hz'], '1H', 7.35, 7.35), ('d', ['9.0Hz'], '1H', 6.67, 6.67), ('dd', ['9.0Hz', '3.0Hz'], '1H', 6.6, 6.6), ('d', ['3.0Hz'], '1H', 6.44, 6.44), ('d', ['1.2Hz'], '1H', 6.24, 6.24), ('brt', ['7.2Hz'], '1H', 5.4, 5.4), ('s', [], '2H', 3.9, 3.9), ('m', [], '4H', 2.4, 2.3), ('s', [], '3H', 1.61, 1.61)] | 18 | 13 | 15 |
10.1039_d2ob01839j | C/C(=C\CCC1=C[C@@H](c2cc(O)ccc2O)OC1=O)CO | 8 | 8 | [0.61086536 0.09824219 0.82295608 0.19140627] | [0.09168504 0.22265627 0.90469937 0.34296876] | 13C NMR | 150 MHz | CD3OD | 176.7, 151.5, 151.2, 149.0, 137.6, 133.1, 124.8, 123.4, 117.3, 117.2, 113.4, 79.7, 68.6, 26.5, 26.0, 13.8 | null | [(176.7, None, None), (151.5, None, None), (151.2, None, None), (149.0, None, None), (137.6, None, None), (133.1, None, None), (124.8, None, None), (123.4, None, None), (117.3, None, None), (117.2, None, None), (113.4, None, None), (79.7, None, None), (68.6, None, None), (26.5, None, None), (26.0, None, None), (13.8, N... | 16 | 16 | 16 |
10.1039_d2ob01839j | O(c1ccc(OC)cc1[C@@H]1C=C(CC/C=C(\C)C(=O)O)C(=O)O1)[Si](C)(C)C(C)(C)C | 9 | 9 | [0.59208652 0.78359376 0.82847927 0.87578128] | [0.11156854 0.90781256 0.90414703 0.92031251] | 1H NMR | 600 MHz | CDCl3 | 7.18 (d, J = 1.8 Hz, 1H), 6.84 (br t, J = 6.6 Hz, 1H), 6.77 (d, J = 9.0 Hz, 1H), 6.75 (dd, J = 9.0, 3.0 Hz, 1H), 6.64 (d, J = 3.0 Hz, 1H), 6.21 (d, J = 1.8 Hz, 1H), 3.72 (s, 3H), 2.54-2.48 (m, 4H), 2.84 (s, 3H), 1.00 (s, 9H), 0.28 (s, 3H), 0.24 (s, 3H) | null | [('d', ['1.8Hz'], '1H', 7.18, 7.18), ('brt', ['6.6Hz'], '1H', 6.84, 6.84), ('d', ['9.0Hz'], '1H', 6.77, 6.77), ('dd', ['9.0Hz', '3.0Hz'], '1H', 6.75, 6.75), ('d', ['3.0Hz'], '1H', 6.64, 6.64), ('d', ['1.8Hz'], '1H', 6.21, 6.21), ('s', [], '3H', 3.72, 3.72), ('m', [], '4H', 2.54, 2.48), ('s', [], '3H', 2.84, 2.84), ('s'... | 32 | 13 | 31 |
10.1039_d2ob01839j | O(c1ccc(OC)cc1[C@@H]1C=C(CC/C=C(\C)C(=O)O)C(=O)O1)[Si](C)(C)C(C)(C)C | 9 | 9 | [0.59208652 0.78359376 0.82847927 0.87578128] | [0.11156854 0.90781256 0.90414703 0.92031251] | 13C NMR | 150 MHz | CDCl3 | 173.8, 172.9, 154.2, 148.5, 146.5, 142.5, 131.9, 128.5, 126.0, 119.2, 115.0, 111.0, 77.9, 55.7, 26.5, 25.7 (3C), 24.2, 18.2, 12.1,-4.0,-4.4 | null | [(173.8, None, None), (172.9, None, None), (154.2, None, None), (148.5, None, None), (146.5, None, None), (142.5, None, None), (131.9, None, None), (128.5, None, None), (126.0, None, None), (119.2, None, None), (115.0, None, None), (111.0, None, None), (77.9, None, None), (55.7, None, None), (26.5, None, None), (25.7, ... | 23 | 20 | 21 |
10.1039_d2ob01839j | C(C)(=CCCC1=C[C@@H](c2cc(O)ccc2O)OC1=O)C(=O)O | 10 | 10 | [0.61196999 0.35585939 0.83289784 0.44882815] | [0.09168504 0.4792969 0.90469937 0.59882817] | 1H NMR | 600 MHz | CD3OD | 7.40 (d, J = 1.2 Hz, 1H), 6.76 (td, J = 7.2, 1.2 Hz, 1H), 6.67 (d, J = 9.0 Hz, 1H), 6.60 (dd, J = 9.0, 3.0 Hz, 1H), 6.46 (d, J = 3.0 Hz, 1H), 6.24 (d, J = 1.2 Hz, 1H), 2.51-2.45 (m, 4H), 1.80 (s, 3H) | null | [('d', ['1.2Hz'], '1H', 7.4, 7.4), ('td', ['7.2Hz', '1.2Hz'], '1H', 6.76, 6.76), ('d', ['9.0Hz'], '1H', 6.67, 6.67), ('dd', ['9.0Hz', '3.0Hz'], '1H', 6.6, 6.6), ('d', ['3.0Hz'], '1H', 6.46, 6.46), ('d', ['1.2Hz'], '1H', 6.24, 6.24), ('m', [], '4H', 2.51, 2.45), ('s', [], '3H', 1.8, 1.8)] | 16 | 12 | 13 |
10.1039_d2ob01839j | C(C)(=CCCC1=C[C@@H](c2cc(O)ccc2O)OC1=O)C(=O)O | 10 | 10 | [0.61196999 0.35585939 0.83289784 0.44882815] | [0.09168504 0.4792969 0.90469937 0.59882817] | 13C NMR | 150 MHz | CD3OD | 176.4, 171.5, 151.5, 151.4, 149.0, 141.8, 132.6, 130.3, 123.3, 117.3, 117.2, 113.3, 80.0, 27.6, 25.1, 12.5 | null | [(176.4, None, None), (171.5, None, None), (151.5, None, None), (151.4, None, None), (149.0, None, None), (141.8, None, None), (132.6, None, None), (130.3, None, None), (123.3, None, None), (117.3, None, None), (117.2, None, None), (113.3, None, None), (80.0, None, None), (27.6, None, None), (25.1, None, None), (12.5, ... | 16 | 16 | 16 |
10.1002_chem.201301237 | FC(F)(F)[C@](NC(OCc1ccccc1)=O)(C#Cc1ccccc1)C(=O)OCC | 4 | 4 | [0.14129136 0.41953127 0.30406713 0.52578127] | [0.32100186 0.41015629 0.85988053 0.52578127] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.30 (m, 10H), 5.78 (br, 1H), 5.20-5.12 (m 2H), 4.40-4.32 (m, 2H), 1.32 (t, J = 7.2 Hz, 3H) | null | [('m', [], '10H', 7.47, 7.3), ('br', [], '1H', 5.78, 5.78), ('m', [], '2H', 5.2, 5.12), ('m', [], '2H', 4.4, 4.32), ('t', ['7.2Hz'], '3H', 1.32, 1.32)] | 18 | 10 | 18 |
10.1002_chem.201301237 | FC(F)(F)[C@](NC(OCc1ccccc1)=O)(C#Cc1ccccc1)C(=O)OCC | 4 | 4 | [0.14129136 0.41953127 0.30406713 0.52578127] | [0.32100186 0.41015629 0.85988053 0.52578127] | 13C NMR | 100 MHz | CDCl3 | 162.83, 153.62, 135.54, 132.04, 129.46, 128.43, 128.26, 128.24, 128.17, 121.42 (JC-F = 286 Hz), 120.68, 87.40, 78.26, 67.56, 63.93, 60.61 (JC-F = 32 Hz), 13.60 | null | [(162.83, None, None), (153.62, None, None), (135.54, None, None), (132.04, None, None), (129.46, None, None), (128.43, None, None), (128.26, None, None), (128.24, None, None), (128.17, None, None), (121.42, None, 286.0), (120.68, None, None), (87.4, None, None), (78.26, None, None), (67.56, None, None), (63.93, None, ... | 21 | 17 | 17 |
10.1002_chem.201301237 | FC(F)(F)[C@](NC(OCc1ccccc1)=O)(C#Cc1ccccc1)C(=O)OCC | 4 | 4 | [0.14129136 0.41953127 0.30406713 0.52578127] | [0.32100186 0.41015629 0.85988053 0.52578127] | 19F NMR | 360 MHz | CDCl3 | -75.62 | null | [(-75.62, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(C)cc1 | 4 | 4 | [0.14255515 0.82421883 0.34172796 0.93515631] | [0.35891547 0.81484377 0.86038607 0.85546883] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.32 (m, 7H), 7.12 (d, J = 8.0 Hz, 2H), 5.76 (br, 1H), 5.20-5.12 (m, 2H), 4.38-4.32 (m, 2H), 2.36 (s, 3H), 1.30 (t, J = 7.2 Hz, 3H) | null | [('m', [], '7H', 7.36, 7.32), ('d', ['8.0Hz'], '2H', 7.12, 7.12), ('br', [], '1H', 5.76, 5.76), ('m', [], '2H', 5.2, 5.12), ('m', [], '2H', 4.38, 4.32), ('s', [], '3H', 2.36, 2.36), ('t', ['7.2Hz'], '3H', 1.3, 1.3)] | 20 | 10 | 20 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(C)cc1 | 4 | 4 | [0.14255515 0.82421883 0.34172796 0.93515631] | [0.35891547 0.81484377 0.86038607 0.85546883] | 13C NMR | 100 MHz | CDCl3 | 163.04, 153.61, 141.37, 135.60, 132.35, 129.52, 128.54, 128.37, 128.28, 125.52, 122.23 (JC-F = 285 Hz), 120.61, 118.00, 86.69, 81.98, 67.68, 64.04, 60.76 (JC-F = 33 Hz), 20.31, 13.75 | null | [(163.04, None, None), (153.61, None, None), (141.37, None, None), (135.6, None, None), (132.35, None, None), (129.52, None, None), (128.54, None, None), (128.37, None, None), (128.28, None, None), (125.52, None, None), (122.23, None, 285.0), (120.61, None, None), (118.0, None, None), (86.69, None, None), (81.98, None,... | 22 | 18 | 20 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(C)cc1 | 4 | 4 | [0.14255515 0.82421883 0.34172796 0.93515631] | [0.35891547 0.81484377 0.86038607 0.85546883] | 19F NMR | 360 MHz | CDCl3 | -75.63 | null | [(-75.63, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(OC)cc1 | 5 | 5 | [0.14078585 0.51796877 0.35310204 0.62812505] | [0.13648898 0.46093754 0.85330888 0.50156252] | 1H NMR | 400 MHz | CDCl3 | 7.41 7.32 (m, 6H), 6.84 (d, 2H, J = 8.8 Hz), 5.75 (br, 1H), 5.19-5.11 (m, 2H), 4.38-4.32 (m ,2H), 3.82 (s, 3H), 1.31 (t, 3H, J = 7.2 Hz) | null | [('m', [], '6H', 7.32, 7.32), ('d', ['8.8Hz'], '2H', 6.84, 6.84), ('br', [], '1H', 5.75, 5.75), ('m', [], '2H', 5.19, 5.11), ('m', [], '2H', 4.38, 4.32), ('s', [], '3H', 3.82, 3.82), ('t', ['7.2Hz'], '3H', 1.31, 1.31)] | 20 | 10 | 19 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(OC)cc1 | 5 | 5 | [0.14078585 0.51796877 0.35310204 0.62812505] | [0.13648898 0.46093754 0.85330888 0.50156252] | 13C NMR | 100 MHz | CDCl3 | 163.00, 160.56, 153.61, 135.61, 133.72, 128.52, 128.45, 128.42, 128.39, 128.33, 128.25, 122.30 (JC-F = 285 Hz), 113.96, 112.70, 87.64, 67.63, 63.90, 60.63 (JC-F = 33 Hz), 55.28, 13.72 | null | [(163.0, None, None), (160.56, None, None), (153.61, None, None), (135.61, None, None), (133.72, None, None), (128.52, None, None), (128.45, None, None), (128.42, None, None), (128.39, None, None), (128.33, None, None), (128.25, None, None), (122.3, None, 285.0), (113.96, None, None), (112.7, None, None), (87.64, None,... | 22 | 18 | 20 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(OC)cc1 | 5 | 5 | [0.14078585 0.51796877 0.35310204 0.62812505] | [0.13648898 0.46093754 0.85330888 0.50156252] | 19F NMR | 360 MHz | CDCl3 | -75.65 | null | [(-75.65, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | FC(F)(F)[C@](NC(OCc1ccccc1)=O)(C#Cc1ccc(Br)cc1)C(=O)OCC | 6 | 6 | [0.14078585 0.21445313 0.33566179 0.32539063] | [0.1375 0.15791016 0.85735296 0.19892579] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.30 (m, 9H), 5.80 (br, 1H), 5.20-5.12 (m, 2H), 4.40-4.34 (m, 2H), 1.32 (t, J = 7.2 Hz, 3H) | null | [('m', [], '9H', 7.48, 7.3), ('br', [], '1H', 5.8, 5.8), ('m', [], '2H', 5.2, 5.12), ('m', [], '2H', 4.4, 4.34), ('t', ['7.2Hz'], '3H', 1.32, 1.32)] | 17 | 9 | 17 |
10.1002_chem.201301237 | FC(F)(F)[C@](NC(OCc1ccccc1)=O)(C#Cc1ccc(Br)cc1)C(=O)OCC | 6 | 6 | [0.14078585 0.21445313 0.33566179 0.32539063] | [0.1375 0.15791016 0.85735296 0.19892579] | 13C NMR | 100 MHz | CDCl3 | 162.76, 153.59, 135.52, 133.53, 131.63, 128.54, 128.40, 128.27, 124.02, 122.10 (JC-F = 285 Hz), 119.73, 86.42, 79.35, 67.72, 64.21, 60.70 (JC-F = 33 Hz), 13.72 | null | [(162.76, None, None), (153.59, None, None), (135.52, None, None), (133.53, None, None), (131.63, None, None), (128.54, None, None), (128.4, None, None), (128.27, None, None), (124.02, None, None), (122.1, None, 285.0), (119.73, None, None), (86.42, None, None), (79.35, None, None), (67.72, None, None), (64.21, None, N... | 21 | 17 | 17 |
10.1002_chem.201301237 | FC(F)(F)[C@](NC(OCc1ccccc1)=O)(C#Cc1ccc(Br)cc1)C(=O)OCC | 6 | 6 | [0.14078585 0.21445313 0.33566179 0.32539063] | [0.1375 0.15791016 0.85735296 0.19892579] | 19F NMR | 360 MHz | CDCl3 | -75.58 | null | [(-75.58, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(C(F)(F)F)cc1 | 6 | 6 | [0.14242878 0.64140628 0.34880517 0.75468753] | [0.13598346 0.58710942 0.85229781 0.62773441] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.55 (m, 4H), 7.38-7.34 (m, 5H), 5.82 (br, 1H), 5.20-5.13 (m, 2H), 4.41-4.35 (m, 2H), 1.33 (t, J = 7.2 Hz, 3H) | null | [('m', [], '4H', 7.6, 7.55), ('m', [], '5H', 7.38, 7.34), ('br', [], '1H', 5.82, 5.82), ('m', [], '2H', 5.2, 5.13), ('m', [], '2H', 4.41, 4.35), ('t', ['7.2Hz'], '3H', 1.33, 1.33)] | 17 | 9 | 17 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(C(F)(F)F)cc1 | 6 | 6 | [0.14242878 0.64140628 0.34880517 0.75468753] | [0.13598346 0.58710942 0.85229781 0.62773441] | 13C NMR | 100 MHz | CDCl3 | 162.73, 153.61, 135.52, 132.46, 131.26 (JC-F = 33 Hz), 128.57, 128.44, 128.31, 127.74, 126.38, 125.32, 125.28, 125.24, 125.21, 123.66 (JC-F = 271 Hz), 122.07 (JC-F = 287 Hz), 85.98, 80.56, 67.78, 64.37, 60.74 (JC-F = 33 Hz), 13.73 | null | [(162.73, None, None), (153.61, None, None), (135.52, None, None), (132.46, None, None), (131.26, None, 33.0), (128.57, None, None), (128.44, None, None), (128.31, None, None), (127.74, None, None), (126.38, None, None), (125.32, None, None), (125.28, None, None), (125.24, None, None), (125.21, None, None), (123.66, No... | 22 | 18 | 22 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(C(F)(F)F)cc1 | 6 | 6 | [0.14242878 0.64140628 0.34880517 0.75468753] | [0.13598346 0.58710942 0.85229781 0.62773441] | 19F NMR | 360 MHz | CDCl3 | -64.00,-75.53 | null | [(-64.0, None, None), (-75.53, None, None)] | 6 | 2 | 2 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccccc1C | 7 | 7 | [0.14103861 0.34140627 0.30381436 0.45195316] | [0.32125461 0.33476566 0.85533092 0.45117191] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 7.2 Hz, 1H), 7.37-7.31 (m, 5H), 7.19 (d, J = 7.2, 1H), 7.14 (t, J = 8.0, 1H), 5.79 (br, 1H), 5.20-5.13 (m, 2H), 4.37-4.34 (m, 2H), 2.42 (s, 3H), 1.32 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.2Hz'], '1H', 7.41, 7.41), ('m', [], '5H', 7.37, 7.31), ('d', "['7.2Hz']", '1H', 7.19, 7.19), ('t', "['8.0Hz']", '1H', 7.14, 7.14), ('br', [], '1H', 5.79, 5.79), ('m', [], '2H', 5.2, 5.13), ('m', [], '2H', 4.37, 4.34), ('s', [], '3H', 2.42, 2.42), ('t', ['7.2Hz'], '3H', 1.32, 1.32)] | 20 | 12 | 19 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccccc1C | 7 | 7 | [0.14103861 0.34140627 0.30381436 0.45195316] | [0.32125461 0.33476566 0.85533092 0.45117191] | 13C NMR | 100 MHz | CDCl3 | 162.95, 153.62, 139.88, 135.62, 132.05, 129.07, 128.63, 128.53, 128.35, 128.27, 122.29 (JC-F = 285 Hz), 117.67, 87.76, 77.62, 67.67, 63.95, 60.64 (JC-F = 33 Hz), 21.52, 13.73 | null | [(162.95, None, None), (153.62, None, None), (139.88, None, None), (135.62, None, None), (132.05, None, None), (129.07, None, None), (128.63, None, None), (128.53, None, None), (128.35, None, None), (128.27, None, None), (122.29, None, 285.0), (117.67, None, None), (87.76, None, None), (77.62, None, None), (67.67, None... | 22 | 20 | 19 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccccc1C | 7 | 7 | [0.14103861 0.34140627 0.30381436 0.45195316] | [0.32125461 0.33476566 0.85533092 0.45117191] | 19F NMR | 360 MHz | CDCl3 | -75.67 | null | [(-75.67, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccsc1 | 7 | 7 | [0.14255515 0.77382814 0.30179229 0.87968753] | [0.3172105 0.76328131 0.85533092 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 7.55 (d, J = 2.8 Hz, 1H), 7.37-7.35 (m, 4H), 7.28-7.26 (m, 2H), 7.12 (d, J = 4.8 Hz, 1H), 5.76 (br, 1H), 5.20-5.12 (m, 2H), 4.38-4.34 (m, 2H), 1.32 (t, J = 7.2 Hz, 3H) | null | [('d', ['2.8Hz'], '1H', 7.55, 7.55), ('m', [], '4H', 7.37, 7.35), ('m', [], '2H', 7.28, 7.26), ('d', ['4.8Hz'], '1H', 7.12, 7.12), ('br', [], '1H', 5.76, 5.76), ('m', [], '2H', 5.2, 5.12), ('m', [], '2H', 4.38, 4.34), ('t', ['7.2Hz'], '3H', 1.32, 1.32)] | 16 | 10 | 16 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccsc1 | 7 | 7 | [0.14255515 0.77382814 0.30179229 0.87968753] | [0.3172105 0.76328131 0.85533092 0.88046881] | 13C NMR | 100 MHz | CDCl3 | 162.86, 153.60, 135.58, 131.14 129.86, 128.54, 128.38, 128.27, 125.57, 122.21 (JC-F = 286 Hz), 119.83, 82.86, 77.96, 67.93, 64.07, 60.69 (JC-F = 33 Hz), 13.72 | null | [(162.86, None, None), (131.14, None, None), (153.6, None, None), (135.58, None, None), (129.86, None, None), (128.54, None, None), (128.38, None, None), (128.27, None, None), (125.57, None, None), (122.21, None, 286.0), (119.83, None, None), (82.86, None, None), (77.96, None, None), (67.93, None, None), (64.07, None, ... | 19 | 17 | 17 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccsc1 | 7 | 7 | [0.14255515 0.77382814 0.30179229 0.87968753] | [0.3172105 0.76328131 0.85533092 0.88046881] | 19F NMR | 360 MHz | CDCl3 | -75.58 | null | [(-75.58, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1 | 8 | 8 | [0.14154413 0.44023441 0.39581805 0.57851564] | [0.41224728 0.43515627 0.85533092 0.5773438 ] | 13C NMR | 100 MHz | CDCl3 | 163.01, 153.65, 149.34, 135.64, 135.49, 130.34, 128.53, 128.35, 128.27, 128.00, 127.05, 125.31, 122.34 (JC-F = 286 Hz), 115.17, 114.74, 106.96, 88.35, 84.22, 67.67, 63.95, 60.68 (JC-F = 33 Hz), 28.13, 13.76 | null | [(163.01, None, None), (153.65, None, None), (149.34, None, None), (135.64, None, None), (135.49, None, None), (130.34, None, None), (128.53, None, None), (128.35, None, None), (128.27, None, None), (128.0, None, None), (127.05, None, None), (125.31, None, None), (122.34, None, 286.0), (115.17, None, None), (114.74, No... | 28 | 24 | 23 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1 | 8 | 8 | [0.14154413 0.44023441 0.39581805 0.57851564] | [0.41224728 0.43515627 0.85533092 0.5773438 ] | 19F NMR | 360 MHz | CDCl3 | -75.60 | null | [(-75.6, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(C=O)cc1 | 9 | 9 | [0.14874771 0.24296876 0.35992649 0.37265627] | [0.37686122 0.23359376 0.85229781 0.37500004] | 1H NMR | 400 MHz | CDCl3 | 10.03 (s, 1H), 7.84 (d, J = 8.4 Hz, 2H), 7.61 (d, J = 8.4, 2H), 7.38-7.34 (m, 5H), 5.83 (br, 1H), 5.21-5.17 (m, 2H), 4.20-4.37 (m, 2H), 1.34 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 10.03, 10.03), ('d', ['8.4Hz'], '2H', 7.84, 7.84), ('d', "['8.4Hz']", '2H', 7.61, 7.61), ('m', [], '5H', 7.38, 7.34), ('br', [], '1H', 5.83, 5.83), ('m', [], '2H', 5.21, 5.17), ('m', [], '2H', 4.37, 4.2), ('t', ['7.2Hz'], '3H', 1.34, 1.34)] | 18 | 10 | 18 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(C=O)cc1 | 9 | 9 | [0.14874771 0.24296876 0.35992649 0.37265627] | [0.37686122 0.23359376 0.85229781 0.37500004] | 13C NMR | 100 MHz | CDCl3 | 191.25, 162.66, 153.60, 136.38, 135.49, 132.73 129.38, 128.56, 128.43, 128.29, 126.88, 122.05 (JC-F = 286 Hz), 86.32, 81.81, 67.78, 64.40, 60.78 (JC-F = 33 Hz), 13.73 | null | [(191.25, None, None), (132.73, None, None), (162.66, None, None), (153.6, None, None), (136.38, None, None), (135.49, None, None), (129.38, None, None), (128.56, None, None), (128.43, None, None), (128.29, None, None), (126.88, None, None), (122.05, None, 286.0), (86.32, None, None), (81.81, None, None), (67.78, None,... | 22 | 18 | 18 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccc(C=O)cc1 | 9 | 9 | [0.14874771 0.24296876 0.35992649 0.37265627] | [0.37686122 0.23359376 0.85229781 0.37500004] | 19F NMR | 360 MHz | CDCl3 | -75.49 | null | [(-75.49, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC1CC1 | 12 | 12 | [0.14103861 0.14062501 0.29875921 0.23593752] | [0.31619946 0.1326172 0.85431985 0.24863284] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.34 (m, 5H), 5.60 (br, 1H), 5.16-5.09 (m, 2H), 4.32-4.29 (m, 2H), 1.30-1.26 (m, 4H), 0.84-0.81 (m, 2H), 0.76-0.74 (m, 2H) | null | [('m', [], '5H', 7.36, 7.34), ('br', [], '1H', 5.6, 5.6), ('m', [], '2H', 5.16, 5.09), ('m', [], '2H', 4.32, 4.29), ('m', [], '4H', 1.3, 1.26), ('m', [], '2H', 0.84, 0.81), ('m', [], '2H', 0.76, 0.74)] | 18 | 9 | 18 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC1CC1 | 12 | 12 | [0.14103861 0.14062501 0.29875921 0.23593752] | [0.31619946 0.1326172 0.85431985 0.24863284] | 13C NMR | 100 MHz | CDCl3 | 163.08, 153.54, 135.67, 128.52, 128.34, 128.24, 122.27 (JC-F = 285 Hz), 92.12, 76.68, 67.55, 64.59, 63.69, 60.07 (JC-F = 32 Hz), 13.69, 8.40,-0.62 | null | [(163.08, None, None), (153.54, None, None), (135.67, None, None), (128.52, None, None), (128.34, None, None), (128.24, None, None), (122.27, None, 285.0), (92.12, None, None), (76.68, None, None), (67.55, None, None), (64.59, None, None), (63.69, None, None), (60.07, None, 32.0), (13.69, None, None), (8.4, None, None)... | 18 | 15 | 16 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC1CC1 | 12 | 12 | [0.14103861 0.14062501 0.29875921 0.23593752] | [0.31619946 0.1326172 0.85431985 0.24863284] | 19F NMR | 360 MHz | CDCl3 | -75.80 | null | [(-75.8, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC1=CCCCC1 | 12 | 12 | [0.14078585 0.57187502 0.30406713 0.67812502] | [0.32049635 0.56250004 0.859375 0.67812502] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.32 (m, 5H), 6.23 (s, 1H), 5.66 (br, 1H), 5.17-5.09 (m, 2H), 4.35-4.26 (m, 2H), 2.11 (m, 4H), 1.62-1.58 (m, 4H), 1.29 (t, J = 7.2 Hz, 3H) | null | [('m', [], '5H', 7.37, 7.32), ('s', [], '1H', 6.23, 6.23), ('br', [], '1H', 5.66, 5.66), ('m', [], '2H', 5.17, 5.09), ('m', [], '2H', 4.35, 4.26), ('m', [], '4H', 2.11, 2.11), ('m', [], '4H', 1.62, 1.58), ('t', ['7.2Hz'], '3H', 1.29, 1.29)] | 22 | 12 | 22 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC1=CCCCC1 | 12 | 12 | [0.14078585 0.57187502 0.30406713 0.67812502] | [0.32049635 0.56250004 0.859375 0.67812502] | 13C NMR | 100 MHz | CDCl3 | 163.04, 153.55, 138.45, 135.65, 128.51, 128.33, 128.25, 122.29 (JC-F = 286 Hz), 118.89, 89.34, 75.58, 67.58, 63.76, 60.48 (JC-F = 32 Hz), 28.31, 25.61, 21.96, 21.21, 13.70 | null | [(163.04, None, None), (153.55, None, None), (138.45, None, None), (135.65, None, None), (128.51, None, None), (128.33, None, None), (128.25, None, None), (122.29, None, 286.0), (118.89, None, None), (89.34, None, None), (75.58, None, None), (67.58, None, None), (63.76, None, None), (60.48, None, 32.0), (28.31, None, N... | 21 | 19 | 19 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC1=CCCCC1 | 12 | 12 | [0.14078585 0.57187502 0.30406713 0.67812502] | [0.32049635 0.56250004 0.859375 0.67812502] | 19F NMR | 360 MHz | CDCl3 | -75.80 | null | [(-75.8, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC(OCC)OCC | 13 | 13 | [0.14154413 0.24472659 0.30634193 0.34589845] | [0.32352944 0.23378908 0.84522063 0.34941409] | 13C NMR | 100 MHz | CDCl3 | 162.41, 153.47, 135.50, 128.61, 128.53, 128.38, 128.32, 128.25, 121.97 (JC-F = 286 Hz), 90.92, 83.42, 74.40, 67.70, 64.17, 61.20, 60.03 (JC-F = 32 Hz), 14.96, 13.65 | null | [(162.41, None, None), (153.47, None, None), (135.5, None, None), (128.61, None, None), (128.53, None, None), (128.38, None, None), (128.32, None, None), (128.25, None, None), (121.97, None, 286.0), (90.92, None, None), (83.42, None, None), (74.4, None, None), (67.7, None, None), (64.17, None, None), (61.2, None, None)... | 20 | 16 | 18 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC(OCC)OCC | 13 | 13 | [0.14154413 0.24472659 0.30634193 0.34589845] | [0.32352944 0.23378908 0.84522063 0.34941409] | 19F NMR | 360 MHz | CDCl3 | -75.72 | null | [(-75.72, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#C[Si](C)(C)C | 14 | 14 | [0.14255515 0.81718753 0.30280334 0.92031252] | [0.32049635 0.81484377 0.85229781 0.85546883] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.34 (m, 5H), 5.62 (br, 1H), 5.17-5.10 (m, 2H), 4.34-4.30 (m, 2H), 1.29 (t, J = 7.2 Hz, 3H), 0.19 (s, 9H) | null | [('m', [], '5H', 7.37, 7.34), ('br', [], '1H', 5.62, 5.62), ('m', [], '2H', 5.17, 5.1), ('m', [], '2H', 4.34, 4.3), ('t', ['7.2Hz'], '3H', 1.29, 1.29), ('s', [], '9H', 0.19, 0.19)] | 22 | 8 | 22 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#C[Si](C)(C)C | 14 | 14 | [0.14255515 0.81718753 0.30280334 0.92031252] | [0.32049635 0.81484377 0.85229781 0.85546883] | 13C NMR | 100 MHz | CDCl3 | 162.55, 153.48, 135.59, 128.55, 128.39, 128.28, 122.08 (JC-F = 285 Hz), 94.21, 93.31, 67.67, 63.77, 60.38 (JC-F = 32 Hz), 13.65,-0.69 | null | [(162.55, None, None), (153.48, None, None), (135.59, None, None), (128.55, None, None), (128.39, None, None), (128.28, None, None), (122.08, None, 285.0), (94.21, None, None), (93.31, None, None), (67.67, None, None), (63.77, None, None), (60.38, None, 32.0), (13.65, None, None), (-0.69, None, None)] | 18 | 14 | 14 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#C[Si](C)(C)C | 14 | 14 | [0.14255515 0.81718753 0.30280334 0.92031252] | [0.32049635 0.81484377 0.85229781 0.85546883] | 19F NMR | 360 MHz | CDCl3 | -75.67 | null | [(-75.67, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC(C)(C)O | 15 | 15 | [0.14103861 0.5148438 0.30179229 0.6164063 ] | [0.3207491 0.51171879 0.85431985 0.62578128] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.33 (m, 5H), 5.69 (br, 1H), 5.17-5.10 (m, 2H), 4.35-4.30 (m, 2H), 1.98 (br, 1H), 1.53 (s, 6H), 1.30 (t, J = 7.2 Hz, 3H) | null | [('m', [], '5H', 7.37, 7.33), ('br', [], '1H', 5.69, 5.69), ('m', [], '2H', 5.17, 5.1), ('m', [], '2H', 4.35, 4.3), ('br', [], '1H', 1.98, 1.98), ('s', [], '6H', 1.53, 1.53), ('t', ['7.2Hz'], '3H', 1.3, 1.3)] | 20 | 9 | 20 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC(C)(C)O | 15 | 15 | [0.14103861 0.5148438 0.30179229 0.6164063 ] | [0.3207491 0.51171879 0.85431985 0.62578128] | 13C NMR | 100 MHz | CDCl3 | 162.90, 153.61, 135.54, 128.55, 128.46, 128.42, 128.27, 122.07 (JC-F = 285 Hz), 92.62, 71.50, 67.66, 64.91, 64.02, 59.98 (JC-F = 33 Hz), 30.60, 30.63, 13.68 | null | [(162.9, None, None), (153.61, None, None), (135.54, None, None), (128.55, None, None), (128.46, None, None), (128.42, None, None), (128.27, None, None), (122.07, None, 285.0), (92.62, None, None), (71.5, None, None), (67.66, None, None), (64.91, None, None), (64.02, None, None), (59.98, None, 33.0), (30.6, None, None)... | 18 | 15 | 17 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#CC(C)(C)O | 15 | 15 | [0.14103861 0.5148438 0.30179229 0.6164063 ] | [0.3207491 0.51171879 0.85431985 0.62578128] | 19F NMR | 360 MHz | CDCl3 | -75.91 | null | [(-75.91, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(C=Cc1ccccc1)NC(=O)OCc1ccccc1 | 16 | 16 | [0.14230239 0.41289066 0.29977023 0.48945317] | [0.13648898 0.38515627 0.81842834 0.40078127] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.12 (m, 10H), 6.91 (d, J = 12.0 Hz, 1H), 6.17 (d, J = 12.0 Hz, 1H), 6.08 (br, 1H), 5.06-4.99 (m, 2H), 4.02-3.98 (m, 1H), 3.76-3.72 (m, 1H), 1.07 (t, J = 7.2 Hz, 3H) | null | [('m', [], '10H', 7.38, 7.12), ('d', ['12.0Hz'], '1H', 6.91, 6.91), ('d', ['12.0Hz'], '1H', 6.17, 6.17), ('br', [], '1H', 6.08, 6.08), ('m', [], '2H', 5.06, 4.99), ('m', [], '1H', 4.02, 3.98), ('m', [], '1H', 3.76, 3.72), ('t', ['7.2Hz'], '3H', 1.07, 1.07)] | 20 | 12 | 20 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(C=Cc1ccccc1)NC(=O)OCc1ccccc1 | 16 | 16 | [0.14230239 0.41289066 0.29977023 0.48945317] | [0.13648898 0.38515627 0.81842834 0.40078127] | 13C NMR | 100 MHz | CDCl3 | 165.45, 153.732, 139.92, 135.44, 135,09, 128.50, 128.46, 128.25, 128.17, 128.04, 127.93, 123.82 (JC-F = 287 Hz), 67.18, 64.49 (JC-F = 29 Hz), 63.61, 13.38 | null | [(165.45, None, None), (153.732, None, None), (139.92, None, None), (135.44, None, None), (135.0, None, None), (9.0, None, None), (128.5, None, None), (128.46, None, None), (128.25, None, None), (128.17, None, None), (128.04, None, None), (127.93, None, None), (123.82, None, 287.0), (67.18, None, None), (64.49, None, 2... | 21 | 17 | 17 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(C=Cc1ccccc1)NC(=O)OCc1ccccc1 | 16 | 16 | [0.14230239 0.41289066 0.29977023 0.48945317] | [0.13648898 0.38515627 0.81842834 0.40078127] | 19F NMR | 360 MHz | CDCl3 | -76.54 | null | [(-76.54, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(CCc1ccccc1)NC(=O)OCc1ccccc1 | 17 | 17 | [0.14078585 0.16054688 0.29850644 0.23710939] | [0.13648898 0.15351563 0.85836403 0.40078127] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.13 (m, 10H), 5.96 (br, 1H), 5.18-5.11 (m, 2H), 4.32-4.19 (m, 2H), 3.18 (br, 1H), 2.67-2.61 (m, 1H), 2.46-2.41 (m, 1H), 2.38-2.28 (m, 1H), 1.31 (t, J = 7.2 Hz, 3H) | null | [('m', [], '10H', 7.4, 7.13), ('br', [], '1H', 5.96, 5.96), ('m', [], '2H', 5.18, 5.11), ('m', [], '2H', 4.32, 4.19), ('br', [], '1H', 3.18, 3.18), ('m', [], '1H', 2.67, 2.61), ('m', [], '1H', 2.46, 2.41), ('m', [], '1H', 2.38, 2.28), ('t', ['7.2Hz'], '3H', 1.31, 1.31)] | 22 | 12 | 22 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(CCc1ccccc1)NC(=O)OCc1ccccc1 | 17 | 17 | [0.14078585 0.16054688 0.29850644 0.23710939] | [0.13648898 0.15351563 0.85836403 0.40078127] | 13C NMR | 100 MHz | CDCl3 | 166.58, 153.70, 139.96, 136.03, 128.59, 128.52, 128.45, 128.33, 128.20, 126.35, 123.95 (JC-F = 287 Hz), 67.13, 65.75 (JC-F = 29 Hz), 63.64, 30.10, 29.83, 13.85 | null | [(166.58, None, None), (153.7, None, None), (139.96, None, None), (136.03, None, None), (128.59, None, None), (128.52, None, None), (128.45, None, None), (128.33, None, None), (128.2, None, None), (126.35, None, None), (123.95, None, 287.0), (67.13, None, None), (65.75, None, 29.0), (63.64, None, None), (30.1, None, No... | 21 | 17 | 17 |
10.1002_chem.201301237 | CCOC(=O)C(C(F)(F)F)(CCc1ccccc1)NC(=O)OCc1ccccc1 | 17 | 17 | [0.14078585 0.16054688 0.29850644 0.23710939] | [0.13648898 0.15351563 0.85836403 0.40078127] | 19F NMR | 360 MHz | CDCl3 | -75.69 | null | [(-75.69, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | COC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccccc1 | 17 | 17 | [0.14078585 0.6476563 0.31215536 0.75390633] | [0.13648898 0.63476566 0.85735296 0.87968753] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.31 (m, 10H), 5.75 (br, 1H), 5.20-5.13 (m, 2H), 3.90 (s, 3H) | null | [('m', [], '10H', 7.48, 7.31), ('br', [], '1H', 5.75, 5.75), ('m', [], '2H', 5.2, 5.13), ('s', [], '3H', 3.9, 3.9)] | 16 | 9 | 16 |
10.1002_chem.201301237 | COC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccccc1 | 17 | 17 | [0.14078585 0.6476563 0.31215536 0.75390633] | [0.13648898 0.63476566 0.85735296 0.87968753] | 13C NMR | 100 MHz | CDCl3 | 163.44, 153.67, 135.49, 132.19, 132.13, 132.06, 129.52, 128.36, 128.24, 122.18 (JC-F = 285 Hz), 120.59, 87.55, 78.82, 67.74, 60.55 (JC-F = 33 Hz), 54,38 | null | [(163.44, None, None), (153.67, None, None), (135.49, None, None), (132.19, None, None), (132.13, None, None), (132.06, None, None), (129.52, None, None), (128.36, None, None), (128.24, None, None), (122.18, None, 285.0), (120.59, None, None), (87.55, None, None), (78.82, None, None), (67.74, None, None), (60.55, None,... | 20 | 16 | 17 |
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