3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
-2.1389 1.6370 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 0.2475 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 0.2551 1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4789 -1.8922 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 0.1932 -1.2385 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -0.2355 0.8758 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -0.6086 0.6590 C 1 0 1 0 0 0 0 0 0 0 0 0
1.0032 -0.1458 -0.3839 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.1158 0.4356 -0.1257 C 1 0 0 0 0 0 0 0 0 0 0 0
2.4683 0.1136 -0.1051 C 1 0 0 0 0 0 0 0 0 0 0 0
0.1899 0.7243 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -0.9748 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 -0.7007 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9423 -1.0817 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6344 0.6584 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 -2.1720 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 -2.6140 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 0.0780 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 0.3697 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 2.3081 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
M ISO 5 6 13 7 13 8 13 9 13 10 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2,5-diamino-5-oxo(1,2,3,4,5-13C5)pentanoic acid
4.2 InChl
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1+1,2+1,3+1,4+1,5+1
4.3 InChlKey
ZDXPYRJPNDTMRX-WIAREEORSA-N
4.4 Canonical SMILES
C(CC(=O)N)C(C(=O)O)N
4.5 lsomeric SMILES
[13CH2]([13CH2][13C](=O)N)[13C@@H]([13C](=O)O)N
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