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
-1.2945 -0.0070 1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 -0.6822 0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 -0.2301 -0.7666 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 0.3088 0.3693 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4253 0.0869 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 -0.8802 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 1.6520 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -0.0469 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5172 -0.2014 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 0.3644 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5822 -1.7969 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6914 -1.0421 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 1.6370 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 1.9092 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 2.4634 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 0.0514 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7381 -0.0252 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 0.0798 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 -1.5131 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4191 -0.3131 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
6 11 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
7 15 1 0 0 0 0
8 17 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-(1H-imidazol-5-yl)propan-1-amine
4.2 InChl
InChI=1S/C6H11N3/c1-5(2-7)6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)
4.3 InChlKey
UTXDPIGHIUIJIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CN)C1=CN=CN1
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