3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
6.9919 0.0002 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9919 0.0004 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 0.0000 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 0.0001 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -0.0003 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 -0.0002 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 1.2080 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6974 1.2081 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 -1.2079 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6975 -1.2079 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 1.0458 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 1.0455 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 -1.0463 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -1.0458 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9341 1.0460 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9329 1.0458 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9332 -1.0460 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9344 -1.0456 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 0.0000 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6310 0.0002 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 2.1725 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 2.1726 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 -2.1724 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 -2.1723 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 1.8653 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 1.8648 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0388 -1.8659 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 -1.8651 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4666 1.8631 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4707 1.8596 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4711 -1.8599 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4670 -1.8624 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3074 0.7972 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3076 -0.7963 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 33 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 11 2 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-hydroxyphenyl)phenyl]phenol
4.2 InChl
InChI=1S/C18H14O2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12,19-20H
4.3 InChlKey
FVIAPUZAEIMEEW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)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
