3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
3.1041 -0.6619 0.6436 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 -1.5831 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4803 -1.2580 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 1.3483 -0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 1.2472 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 0.6622 -0.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9276 0.5919 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 0.5749 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -0.0316 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7481 -0.8065 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 -0.0835 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 1.1433 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 2.3233 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3001 0.7877 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 1.0158 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -0.1580 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 1.2277 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 0.9352 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4687 -0.2516 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 -2.5389 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 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 1 0 0 0 0
7 9 2 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
11 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-3-thiophen-3-ylpropanoic acid
4.2 InChl
InChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)
4.3 InChlKey
VOIZSAUUYAGTMS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CSC=C1CC(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