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
-0.0135 1.2951 1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 2.6889 -0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 2.2751 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 -0.4527 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 -1.0882 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -0.1755 1.0464 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1252 0.0653 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 0.9770 0.4745 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1191 0.3010 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -1.5251 -2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 0.6900 -1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2499 -0.9010 2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 1.9350 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 1.5524 0.4782 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5388 0.0768 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 -0.7805 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 -0.3955 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 -2.1445 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 -1.7596 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 -2.6340 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 -2.0211 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 -1.3735 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 0.7023 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 0.5679 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 -0.7888 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 1.9131 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 0.9984 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 -0.5443 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 -1.9224 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5736 -1.1137 -3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6135 -2.3675 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 0.3238 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4886 1.5005 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 1.1269 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 -1.2164 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7131 -1.7920 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4022 -0.2445 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 1.8659 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 3.2187 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 -0.4096 2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1036 0.2615 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 -2.8254 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 -2.1416 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2070 -3.6962 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 39 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 11 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
4.2 InChl
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
4.3 InChlKey
WZHCOOQXZCIUNC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)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
