3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 25 0 0 0 0 0 0 0999 V2000
-0.8728 1.6639 -1.4679 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 -1.6640 -1.4679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -0.0307 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 0.0307 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 0.7848 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4744 -0.7848 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 -0.9202 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 0.9202 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 0.7109 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8672 -0.7109 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7591 -0.9940 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 0.9939 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5096 -0.1784 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5096 0.1785 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -1.5639 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7974 1.5639 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4654 1.3401 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -1.3401 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2594 -1.6865 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 1.6865 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 -0.2359 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 0.2360 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5560 2.1389 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 -2.1389 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 23 1 0 0 0 0
2 6 1 0 0 0 0
2 24 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxyphenyl)phenol
4.2 InChl
InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H
4.3 InChlKey
IMHDGJOMLMDPJN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=CC=CC=C2O)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