3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
17 17 0 1 0 0 0 0 0999 V2000
-0.4714 0.9622 -0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7155 0.5873 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 -0.1081 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 0.1367 -0.4022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3008 -1.2141 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1861 -1.2742 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 0.7403 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 0.1700 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 0.0853 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 -1.2472 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8461 -2.0432 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6991 -1.8766 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 -1.6362 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 0.8932 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 1.7349 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 0.3534 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 -0.2188 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 8 2 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-(aminomethyl)oxolan-2-one
4.2 InChl
InChI=1S/C5H9NO2/c6-3-4-1-2-5(7)8-4/h4H,1-3,6H2/t4-/m1/s1
4.3 InChlKey
XJNSEWOBVXGVCK-SCSAIBSYSA-N
4.4 Canonical SMILES
C1CC(=O)O[C@H]1CN
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