3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
-1.4271 -0.8581 1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 0.6587 0.8477 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 1.4115 -0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -0.8061 -0.6803 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3729 -1.6664 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 1.3389 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 0.5954 -0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0019 0.5465 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 -0.6948 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -0.3419 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 -0.1836 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 2.2868 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 1.5939 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3471 0.3713 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 1.2431 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8891 -0.6888 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 1.6196 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 0.8935 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 -0.2961 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 -1.5152 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5923 -2.5745 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 10 1 0 0 0 0
4 11 2 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 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
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
10 16 1 0 0 0 0
11 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-(1H-imidazol-5-yl)propanamide
4.2 InChl
InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1
4.3 InChlKey
UMMQVDUMUMBTAV-YFKPBYRVSA-N
4.4 Canonical SMILES
C1=C(NC=N1)C[C@@H](C(=O)N)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