3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
22 21 0 1 0 0 0 0 0999 V2000
-2.3209 -1.5448 0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9985 0.3924 -0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8316 1.7464 0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 -0.3687 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 0.1860 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 0.3216 0.4847 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8672 -0.5059 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 0.0138 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -0.2408 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 -1.4447 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 -0.2756 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 1.2635 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 0.0443 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 0.2136 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -1.5876 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 -0.3439 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3058 1.0886 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -0.4941 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3356 -0.1635 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 2.2037 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 1.8675 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 -1.8988 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 9 2 0 0 0 0
3 6 1 0 0 0 0
3 20 1 0 0 0 0
3 21 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 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 9 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-aminohexanoic acid
4.2 InChl
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
4.3 InChlKey
LRQKBLKVPFOOQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(C(=O)O)N
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