3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
7.2150 0.0000 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3953 -2.1632 1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 1.6041 -0.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2717 1.0983 0.6732 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0781 0.9541 0.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9451 -0.3698 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 -0.4892 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8034 3.1344 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 1.2437 -0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4704 1.2947 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 1.1123 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 3.5452 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 2.7885 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 2.6771 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 0.2786 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 0.4017 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 -0.6834 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 0.7737 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2139 -1.6527 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6879 -0.1204 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5549 -1.5261 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0811 0.3028 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 -3.0659 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 -1.5621 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1720 -0.4508 -0.2935 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5242 -2.3631 0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9425 -1.9669 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1448 -0.1135 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6019 -2.5285 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -2.1538 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 1.6308 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0084 1.3930 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3459 -1.0896 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 -0.6283 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 -1.1148 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 -0.9584 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 3.6414 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 3.5123 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 1.0183 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 1.2072 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 1.6996 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 0.0605 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 3.3819 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7453 4.6227 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 3.1021 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7273 3.1568 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 3.0543 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1392 2.7321 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5315 3.3617 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 0.3883 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 -0.6396 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8886 -0.7932 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 1.8145 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4084 -1.4334 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3743 -1.7444 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2143 1.3818 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1995 0.1086 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6304 -3.1032 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2493 -3.7865 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5243 -3.4049 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1508 -0.2293 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 -3.4378 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1192 -2.3314 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6685 -2.4508 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1060 -0.0593 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4861 0.6277 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3108 0.1808 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2985 -3.5603 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5628 -2.3763 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7645 -2.4197 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 -3.2312 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 -1.6062 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3810 0.9580 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 -2.4329 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 73 1 0 0 0 0
2 26 1 0 0 0 0
2 74 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 2 0 0 0 0
15 50 1 0 0 0 0
16 18 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
18 20 2 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-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/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27+,28+/m0/s1
4.3 InChlKey
HKXBNHCUPKIYDM-BLKIPSJVSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@H](C3=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
