3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-1.2748 -1.9452 1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 -2.1627 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 2.4977 0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7879 1.0300 0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4864 -0.4448 -0.3691 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6033 -1.4468 0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9631 -0.8748 0.0065 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3168 1.9646 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 0.1075 -0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1505 1.4843 -0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7295 1.5475 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 -0.7812 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1640 0.3576 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 1.1940 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 -0.2795 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 -2.6653 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 0.6226 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 -0.2054 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 -0.4477 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 -0.9770 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1449 2.9988 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 1.9759 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 0.0575 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 1.9401 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 2.2470 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 1.7018 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1898 -0.4181 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 -1.5230 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0358 -0.0432 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1881 0.7449 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8153 2.2526 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 0.7227 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 0.7657 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 -1.3098 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 -2.3643 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 -3.3038 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5378 -3.3162 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 -2.5574 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 -2.0917 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 3.2657 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 1.6381 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4770 0.2173 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3095 0.6800 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 0.8088 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5605 -0.5540 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -0.8540 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 7 1 0 0 0 0
2 39 1 0 0 0 0
3 10 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,4aS,5S,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
4.2 InChl
InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1
4.3 InChlKey
SFPWDWLORNWKSK-DEPYFDJDSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C(CCC(C2C1O)(C)O)O)C
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2[C@H]1O)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 千年健 |
rhizome of Obscured Homalome |
Rhizoma Homalomee occultae |
7. 相关靶点
8. 相关疾病
