3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
-2.1248 0.9032 -0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 1.2267 1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4884 -0.7356 -0.2803 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9829 -0.7083 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 0.3895 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2619 -1.9407 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 0.3102 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2165 0.5550 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 -0.8030 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 -0.6018 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -1.6820 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 0.2887 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 1.3787 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 -1.9385 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 -1.9289 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7879 -2.8764 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 -0.6545 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 0.4365 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 1.0987 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 1.7372 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methylpentanoic acid
4.2 InChl
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
4.3 InChlKey
OVBFMEVBMNZIBR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(C)C(=O)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