3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
8.2544 -0.4507 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1666 0.1606 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 -3.5659 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0293 1.5555 0.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3186 0.9616 -0.5973 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0253 0.8831 -0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9532 -0.5144 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 -0.5816 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 3.0851 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 1.1121 0.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4213 1.2991 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 1.1642 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 3.5695 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 2.8005 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6913 0.1115 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 2.5433 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 0.2343 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 -2.1659 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0844 -0.7161 0.1724 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4100 0.4605 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -2.8547 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3678 -3.1963 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 0.9030 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 0.0635 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 0.5584 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5553 -1.3882 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2054 -0.2034 0.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6076 -2.1584 -0.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0236 -1.7164 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 -1.9540 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 1.4286 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 1.2520 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 -1.1945 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 -0.8547 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0613 -1.0973 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 -1.1396 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 3.3966 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 3.6184 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3983 0.9185 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 0.1109 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 1.3266 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 1.7651 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 4.6373 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 3.4825 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 3.1012 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 3.1721 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 0.2475 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3209 -0.9063 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 2.7776 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0096 2.7080 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4279 3.2957 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3844 1.2458 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 0.0562 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5365 -2.4446 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3391 -0.4937 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 -0.5961 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1823 -3.5854 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 -2.3127 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0577 -2.8646 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6112 -4.1568 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9905 1.9544 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5092 0.4743 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2921 0.4333 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2089 1.6304 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1950 0.0748 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 -1.9858 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7480 -2.2343 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2392 -2.0364 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 -3.0315 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 -1.3747 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2999 1.1223 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1915 -3.9893 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 62 1 0 0 0 0
2 27 1 0 0 0 0
2 71 1 0 0 0 0
3 28 1 0 0 0 0
3 72 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 20 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 2 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C27H42O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h7,10,17,20,22-26,28-30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
4.3 InChlKey
NQHWMFGCRBTMOO-AOLSRVLUSA-N
4.4 Canonical SMILES
CC(CCC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CC[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
