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
1.4070 -2.0221 -0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 1.1242 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 -0.8057 0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 -0.3924 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1603 0.3980 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 0.1550 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5245 -0.1259 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 -0.6720 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6638 0.6501 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 0.1098 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9053 -0.1598 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 1.7409 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0785 -1.4387 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0391 -0.3820 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 0.3661 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 1.4513 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 0.1754 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 1.1952 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -0.0462 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6092 -1.1895 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -0.6661 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5739 0.5870 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 1.7104 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1320 -0.9407 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8218 0.6797 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1581 0.1856 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3247 -2.0375 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 2.7565 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1743 1.1866 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 1.7965 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 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 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 10 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
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 2-hydroxyoctanoate
4.2 InChl
InChI=1S/C9H18O3/c1-3-4-5-6-7-8(10)9(11)12-2/h8,10H,3-7H2,1-2H3
4.3 InChlKey
FPELLQRUGGAXFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(C(=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
