3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
-1.0150 1.5088 -1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 1.2367 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 -1.4257 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 -0.1097 -0.5369 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 -1.2194 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 -0.7340 -0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9527 -0.5518 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 -0.9970 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 0.6452 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 0.7518 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 0.8951 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2494 -2.3061 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6409 -1.0262 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 -0.9365 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 -1.8626 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9293 1.2614 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6074 -2.4321 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4614 -1.1722 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8131 -0.1847 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 1.6957 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 2.4675 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 10 2 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 6 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 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
11 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-3-(1H-pyrrol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C7H10N2O2/c8-6(7(10)11)3-5-1-2-9-4-5/h1-2,4,6,9H,3,8H2,(H,10,11)/t6-/m1/s1
4.3 InChlKey
SDMNFUKYUGGKNV-ZCFIWIBFSA-N
4.4 Canonical SMILES
C1=CNC=C1CC(C(=O)O)N
4.5 lsomeric SMILES
C1=CNC=C1C[C@H](C(=O)O)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