3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 23 0 0 0 0 0 0 0999 V2000
-0.5150 1.1856 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 -1.0724 -0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1156 -1.5861 -0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2185 -1.2858 0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 1.0949 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 0.9523 -0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5348 -1.3138 0.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 1.5116 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 1.1952 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9510 0.6534 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4263 -0.1719 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 -0.3407 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 -0.8222 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.5920 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 0.9970 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 1.7640 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 0.9766 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6937 1.0238 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 1.1616 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -0.6891 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 0.6096 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 -0.9965 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 -2.1996 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2864 -2.5410 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 13 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid
4.2 InChl
InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)
4.3 InChlKey
XKUKSGPZAADMRA-UHFFFAOYSA-N
4.4 Canonical SMILES
C(C(=O)NCC(=O)NCC(=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