3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-2.4486 1.9432 -1.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 -1.6331 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7320 -1.6106 -1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 1.9868 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 0.1619 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 -0.2641 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7699 0.3962 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 -0.5013 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 0.9491 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8159 -0.8478 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 0.7603 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 -1.0606 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 -0.8327 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4916 0.9883 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 0.7265 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1900 -1.0704 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 0.1918 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9698 -0.2833 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 1.4031 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 -1.4813 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 1.3843 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 -1.8603 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9961 1.3315 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6671 -1.8533 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 0.3691 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0397 -0.4567 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 2.3751 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6660 -2.2744 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2191 -2.2681 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2312 2.4372 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C14H12O4/c15-10-6-9(7-11(16)8-10)4-5-12-13(17)2-1-3-14(12)18/h1-8,15-18H/b5-4+
4.3 InChlKey
DQULNTWGBBNZSC-SNAWJCMRSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)O)C=CC2=CC(=CC(=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C(=C1)O)/C=C/C2=CC(=CC(=C2)O)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