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
2.6040 0.6317 2.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 -1.4191 -1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1045 1.3994 -0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 -2.1646 1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 -1.1946 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1773 1.5566 -0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 -0.3990 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 -0.2318 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 0.4106 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 -0.6218 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2322 -1.0455 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 -0.8537 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 1.0187 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 -0.0135 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 -0.3020 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9218 0.8067 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6631 -1.0156 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 1.1489 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8964 -0.4189 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 0.9619 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 1.7457 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 -1.8469 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 1.6594 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 -0.1826 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 0.6713 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 -2.0936 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 1.8010 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 2.8229 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 1.2248 2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 -1.8067 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3502 1.1437 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7743 -0.6176 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0414 2.5149 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 29 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 11 2 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 17 2 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 16 2 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+
4.3 InChlKey
CRBYNQCDRNZCNX-DUXPYHPUSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)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
