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
1.3172 1.6249 0.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9326 0.9333 -0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 -1.6630 0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 -0.1891 0.5047 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 -1.0112 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -0.7085 0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0521 -0.4246 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 -1.0567 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 0.8460 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 0.6750 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 0.9738 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 -2.0971 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 -0.6386 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 -0.7937 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 -2.0336 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9872 1.5971 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1274 -2.6112 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 -1.5112 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 -0.3777 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4771 1.7857 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 2.5178 0.7250 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
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)
4.3 InChlKey
SDMNFUKYUGGKNV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CNC=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