3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-2.3804 2.4082 0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 2.8219 -2.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -0.8649 1.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 -0.1785 -0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 2.5822 -0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 -0.7988 3.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -4.1215 -1.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 -4.6050 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 0.2172 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -0.7736 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 0.0037 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 1.4268 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 0.3405 1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 0.9192 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4162 -0.5549 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 1.6455 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 0.6546 -2.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -2.0551 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 0.0885 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 2.3042 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 -0.5886 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 0.6430 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 2.8587 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2709 2.0282 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 -2.5410 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 -3.8606 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 0.1753 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1781 -1.3143 -3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 0.8114 -3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 -2.6281 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 -0.9896 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 2.9655 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 3.9394 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 3.1676 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1957 -1.9877 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 2.7927 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1631 -1.2537 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8586 -1.1029 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 3.5507 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 -4.9910 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 34 1 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 37 1 0 0 0 0
4 22 1 0 0 0 0
4 38 1 0 0 0 0
5 24 1 0 0 0 0
5 39 1 0 0 0 0
6 21 2 0 0 0 0
7 26 1 0 0 0 0
7 40 1 0 0 0 0
8 26 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
18 25 2 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
25 26 1 0 0 0 0
25 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-[6-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
4.2 InChl
InChI=1S/C18H14O8/c19-12-4-1-9(8-14(12)21)7-11(18(25)26)16-10(3-6-15(22)23)2-5-13(20)17(16)24/h1-8,19-21,24H,(H,22,23)(H,25,26)/b6-3+,11-7+
4.3 InChlKey
OAHRXWZJURTMHG-ACIWFXKJSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=C(C2=C(C=CC(=C2O)O)C=CC(=O)O)C(=O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C(\C2=C(C=CC(=C2O)O)/C=C/C(=O)O)/C(=O)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
