3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
0.5629 -0.2945 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 0.3955 -1.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1424 -0.2471 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8423 -0.2851 -0.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4583 0.0526 -0.8597 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2017 0.6426 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7677 2.5058 -0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3493 1.5354 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 2.1126 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 -1.7477 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 2.6507 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3374 -2.0655 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 -2.6714 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8480 -0.0699 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 -0.5124 0.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7066 -2.0018 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 -0.1114 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 -0.5237 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 0.4567 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 0.4667 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8819 3.4990 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0460 1.6990 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 1.8589 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 2.3070 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 2.7479 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 -1.9379 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 3.4614 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 1.7458 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 2.9006 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4569 -3.1443 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 -1.5979 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -1.7486 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 -2.4395 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 -3.7159 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 -2.6218 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 0.0700 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 -2.3220 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 -2.2645 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 -2.5811 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 0.7179 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 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 13 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxypropanoate
4.2 InChl
InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3
4.3 InChlKey
UJNOLBSYLSYIBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C(C)O)C(C)C
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
