3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
4.1689 -0.0266 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3646 0.0286 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -0.7256 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 0.0149 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 1.2158 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 -1.2001 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1717 1.1377 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 -1.0660 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 1.2018 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 -1.2142 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -0.0131 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 0.6467 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 2.1900 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 -2.1650 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8189 2.1586 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 -2.0928 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 2.1439 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 -2.1633 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 1.2118 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4931 0.8904 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 8 2 0 0 0 0
3 12 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
12 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-imidazol-1-ylphenol
4.2 InChl
InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
4.3 InChlKey
CYKCUAPYWQDIKR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1N2C=CN=C2)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