3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
1.5993 -2.4995 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 1.6694 -0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 0.1522 1.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 -1.2561 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 -0.4985 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7734 -1.6953 -0.4217 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7084 -0.1096 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7572 0.6201 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 -0.5691 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 1.0372 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 0.4271 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 2.7222 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -0.6486 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 -2.1494 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 0.4110 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -1.1227 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 -2.3500 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 -1.0093 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 0.5324 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -0.9870 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 -0.0399 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0990 -0.0282 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 1.5115 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4387 0.1655 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 1.7142 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6901 1.5563 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 -2.8198 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 3.6553 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 2.5293 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 2.8238 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-hydroxyoctanoate
4.2 InChl
InChI=1S/C9H18O3/c1-3-4-5-6-8(10)7-9(11)12-2/h8,10H,3-7H2,1-2H3
4.3 InChlKey
FHWBTAQRRDZDIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(CC(=O)OC)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
