3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.3705 2.0865 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8106 -1.2055 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3150 -2.0787 -0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2342 2.5508 0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -0.2293 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 -0.3815 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 0.7757 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 0.0876 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 -0.7098 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 -1.5623 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0886 0.4475 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 0.9454 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 -1.3978 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 -1.8902 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4901 -0.8852 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 -1.0872 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8381 1.2561 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 0.2397 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 3.0382 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 1.0449 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4192 -1.6690 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 -2.3713 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 1.1816 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7644 1.7620 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 -2.4344 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 -2.9298 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8491 0.4818 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 4.0259 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 3.0582 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9443 2.8908 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3294 -0.3915 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8592 -2.9324 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 3.1210 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C15H14O4/c1-19-15-9-12(16)5-4-11(15)3-2-10-6-13(17)8-14(18)7-10/h2-9,16-18H,1H3/b3-2+
4.3 InChlKey
CFQSTARVCGBYNJ-NSCUHMNNSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)O)C=CC2=CC(=CC(=C2)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)O)/C=C/C2=CC(=CC(=C2)O)O
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
