3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
0.7592 -1.0616 1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 1.3183 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5623 -0.1250 0.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 -0.2900 -0.8856 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1731 0.2053 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 -0.4565 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 1.6567 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 -0.5613 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4788 -0.8233 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 0.1373 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 0.1920 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1337 2.1511 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 2.2210 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1639 1.7182 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 -1.6082 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 -0.5520 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 -0.1234 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 0.2518 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -1.7438 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -1.0350 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 1.9253 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 9 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 8 1 0 0 0 0
5 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-methylpropanoylamino)acetic acid
4.2 InChl
InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)
4.3 InChlKey
DCICDMMXFIELDF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)NCC(=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