3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
-3.3686 -1.9217 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3128 -0.9371 1.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9937 -0.4054 -1.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -1.6648 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 0.7609 -0.5183 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 1.7010 0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7196 0.5549 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 0.2896 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 0.4993 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 0.3810 0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0328 0.7004 -0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9539 1.4508 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5703 -0.6525 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4329 -0.7563 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 -0.1883 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 1.5407 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 -0.7046 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 1.0065 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8879 -0.4902 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 1.2442 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 0.1843 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 1.6856 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 1.1691 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9251 1.0229 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 2.5093 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 1.3945 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3444 2.4118 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5750 1.7497 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6012 -2.5878 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5913 -1.8742 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-5-(1-carboxyethylamino)pentanoic acid
4.2 InChl
InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)
4.3 InChlKey
DEGCDQUOHKYOQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)O)NCCCC(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
