3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
2.9320 1.0862 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 -2.1739 -0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 0.8913 -0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 -0.5653 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 0.1347 -0.3161 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 0.7726 0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7090 1.2562 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 -0.7433 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -1.0571 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 0.2643 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2951 0.1343 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6041 1.2268 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 1.4275 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 2.1439 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -1.0519 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8724 -1.2730 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 -0.5370 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 1.2366 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 0.7199 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 0.8036 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 9 2 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetic acid
4.2 InChl
InChI=1S/C6H9NO4/c8-4-1-5(9)7(2-4)3-6(10)11/h4,8H,1-3H2,(H,10,11)
4.3 InChlKey
BMOXYLBGPIDAAN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(CN(C1=O)CC(=O)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