3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
-3.9967 0.9258 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 -1.2151 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 -0.4572 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 0.2705 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 -0.2134 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 0.5910 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 1.0919 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -1.2769 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 -0.0110 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5735 1.2786 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -0.9842 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 1.1916 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5419 1.2259 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 -1.4260 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 1.9624 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 -2.3075 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 2.2769 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 -1.7780 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8896 0.5204 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 9 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(pyridin-4-ylamino)acetic acid
4.2 InChl
InChI=1S/C7H8N2O2/c10-7(11)5-9-6-1-3-8-4-2-6/h1-4H,5H2,(H,8,9)(H,10,11)
4.3 InChlKey
GEQSSRNYNMKRHP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CN=CC=C1NCC(=O)O
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