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
2.2311 1.4080 -0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 -1.8722 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 -0.4641 -0.2701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5441 0.3469 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8888 -0.1508 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0158 0.0659 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 0.6663 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -0.4045 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 1.3938 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5793 0.3467 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8926 -0.0882 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 -1.2016 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 0.0434 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -0.5375 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9450 1.7224 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9951 0.3012 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 0.5927 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 -1.9591 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -2.3922 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0853 1.6888 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 3 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 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
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-aminopentan-1-ol
4.2 InChl
InChI=1S/C5H13NO/c1-2-3-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
4.3 InChlKey
ULAXUFGARZZKTK-YFKPBYRVSA-N
4.4 Canonical SMILES
CCCC(CO)N
4.5 lsomeric SMILES
CCC[C@@H](CO)N
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