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
0.2901 -2.3784 -0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 3.0452 -0.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 -1.5251 1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1541 1.3538 0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3872 -0.1170 0.0885 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8077 -0.0061 -0.5606 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9137 2.1899 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 1.4518 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 -1.1736 -0.6348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5322 1.6303 -0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8509 -1.5034 0.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8603 -0.9250 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 1.8131 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 0.9402 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 -0.4901 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 -2.9009 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 -0.7438 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -0.6609 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -0.4790 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -0.2166 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 3.2264 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 2.2187 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 1.7603 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6134 1.7144 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 -0.8836 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 1.3761 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 -1.9714 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 1.1911 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 2.8531 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8558 1.7470 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 1.5019 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 0.9851 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 -0.8203 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 -0.4922 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 -3.6954 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4521 -2.9981 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 -3.0990 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -0.8737 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 0.2399 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 -1.4924 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.3330 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -1.3583 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.8513 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -2.6888 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 3.2294 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 -1.7115 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 44 1 0 0 0 0
2 10 1 0 0 0 0
2 45 1 0 0 0 0
3 11 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 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
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,4R,5S,8R,8aR)-5,8a-dimethyl-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,5,8-triol
4.2 InChl
InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(17)12(10)14/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m0/s1
4.3 InChlKey
XUVQJFBJHKRROA-ZYIYBEKCSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C1C(C(CCC2O)(C)O)O)C
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@@]2([C@H]1[C@H]([C@@](CC[C@H]2O)(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
