3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
1.8974 -2.0721 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 2.0172 1.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 -1.4566 1.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 0.5942 -0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8404 -0.6548 0.2459 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8542 -1.7813 -0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0191 1.9613 0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0293 0.3368 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 -1.1184 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4713 2.2245 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 -0.9177 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 1.2783 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 -0.0676 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 -3.0733 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 3.1179 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 -0.4343 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9642 -0.4825 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 0.5285 -1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3405 0.5863 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 -0.5472 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 0.9945 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 0.5094 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 -1.5865 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 -1.1429 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6309 2.2334 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7217 3.2340 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 -1.8794 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 1.7975 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 1.1395 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -3.5628 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -2.8948 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4339 -3.7886 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 3.0764 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 4.0873 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 3.1109 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -2.7432 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 -1.4404 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 2.8934 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9463 -0.7671 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0865 0.4799 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 1.5427 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 0.1828 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 0.5860 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2884 -1.4532 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 36 1 0 0 0 0
2 7 1 0 0 0 0
2 38 1 0 0 0 0
3 17 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
14 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 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 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
7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
4.2 InChl
InChI=1S/C15H26O3/c1-10(9-16)11-4-6-14(2,17)12-5-7-15(3,18)13(12)8-11/h8,10,12-13,16-18H,4-7,9H2,1-3H3
4.3 InChlKey
HGTYONRZAFAQIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CO)C1=CC2C(CCC2(C)O)C(CC1)(C)O
4.5 lsomeric SMILES
-
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
