3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-1.8057 2.4172 0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 1.2465 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 0.5834 0.2241 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8882 -0.5806 -0.5664 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9831 -0.7336 0.2950 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3975 -0.5202 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 0.0179 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 1.2239 1.1104 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4741 1.6017 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2133 -1.9423 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3750 0.1663 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 -1.8868 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 0.2747 -0.6825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6343 1.0151 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 -1.3277 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 -1.8775 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 0.3219 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8141 -0.3958 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 0.8374 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -0.6451 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9192 1.4807 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 2.4558 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2682 2.0026 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -2.6902 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4325 -2.3051 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 -0.5596 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 0.6002 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -2.8583 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 -1.8119 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 -0.2493 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 0.3394 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 1.8353 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 -2.0684 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8403 -1.8255 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 -0.5584 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -1.7427 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -2.4213 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 -2.5155 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 -0.2173 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 0.5361 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6905 1.2759 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 3.1197 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 1.8270 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 13 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 19 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
9 14 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 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
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5S,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol
4.2 InChl
InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1
4.3 InChlKey
BWXJQHJHGMZLBT-OEMOEHNSSA-N
4.4 Canonical SMILES
CC1(CC(C23C1CCC(C2)(C(CC3)O)C)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@](C1)(CC[C@H]2O)[C@H](CC3(C)C)O
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 |
| 野菊 |
Indian Wild Chrysanthemum Equivalent plant: Chrysa |
Chrysanthemum indicum |
7. 相关靶点
8. 相关疾病
