3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.9109 -0.7482 0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 0.0952 -1.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4622 -0.3115 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1091 0.0847 1.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 -0.5938 0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2526 -0.0373 -0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7317 0.2346 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 2.2732 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0497 1.4522 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 1.7188 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7179 -2.0672 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 3.7465 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 -2.6305 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 -2.2293 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 -0.3653 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2424 -0.6219 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 -0.5288 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 -0.1474 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -0.0969 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0152 0.1544 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 2.2013 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 1.8596 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 1.5837 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 2.2760 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3921 1.8603 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 -2.6440 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 4.1528 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 4.3386 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8845 3.8842 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 -3.7212 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7292 -2.4094 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 -2.2545 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 -1.7468 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 -3.2966 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -1.8972 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2484 -1.6936 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 -1.1261 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8538 0.9975 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 16 1 0 0 0 0
3 37 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 36 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] 2,2-dihydroxyacetate
4.2 InChl
InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
4.3 InChlKey
BWZMJRSMHQDFIT-KXUCPTDWSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C(O)O)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(O)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
