3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.5661 -0.5195 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5032 -0.2645 -2.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 -0.5116 0.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3155 0.9433 0.6753 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3064 -1.2270 0.4699 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2442 -1.1001 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 1.1668 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 0.0741 -1.0828 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3418 -0.2145 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2582 1.9460 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 -0.5315 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 1.5973 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -2.5778 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 -0.5782 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 3.0345 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7404 0.0026 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 -1.2401 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 0.9797 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -1.3689 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 -0.8022 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 -2.1921 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 1.8808 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 1.5653 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 -0.4340 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 -0.2404 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 2.1229 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 1.9434 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 -2.4971 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 -3.0014 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 -3.2889 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 -1.1574 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 3.2568 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 3.7278 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 -0.7940 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4738 0.5169 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3946 0.7450 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 -1.9301 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 -1.8330 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3996 -0.4910 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
12 26 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 16 1 0 0 0 0
14 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5S,8R)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
4.2 InChl
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15+/m0/s1
4.3 InChlKey
DEBDFZGNZTYPMF-NZBPQXDJSA-N
4.4 Canonical SMILES
CC1CCC2C13CC(=C(C)C)C(O3)(CC2=C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(CC2=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
7. 相关靶点
8. 相关疾病
