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
0.8996 -0.7694 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 0.0429 -1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 -0.3629 -0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4892 -0.5812 0.4467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2550 -0.0467 -0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7298 0.2608 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 2.2768 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0323 1.4422 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 1.7444 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7462 -2.0541 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0368 3.7499 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8985 -2.5957 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0365 -2.2243 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0771 -0.4068 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -0.6722 0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1464 0.1963 1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2884 -0.5101 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 -0.1639 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -0.0546 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 0.1760 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 2.1989 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 1.8342 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2447 1.5789 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3913 2.3110 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 1.8929 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8527 -2.6407 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 4.1406 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 4.3515 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 3.8935 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 -3.6865 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 -2.3677 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8722 -2.2094 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 -1.7325 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1805 -3.2916 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 -1.9081 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -1.7351 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2520 -0.0297 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0276 0.0509 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 1.2590 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 -0.9911 -0.9362 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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-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/t9-,10+,11+,12-/m1/s1
4.3 InChlKey
UJNOLBSYLSYIBM-NOOOWODRSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C(C)O)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](C)O)C(C)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
