3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
1.1100 1.8581 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 -2.8941 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7754 2.3547 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 -1.9480 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5927 0.2693 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4270 -0.0980 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 -0.5339 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 0.3875 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 0.7874 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -0.8030 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2891 0.2599 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -1.5859 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 1.0646 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 1.5951 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 0.0161 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 -1.3062 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0038 0.2128 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 0.1862 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 0.0926 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 0.0659 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0713 0.0191 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 2.5288 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -2.1255 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 0.2679 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 0.2205 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9361 0.0571 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8823 0.0089 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0948 -2.9690 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0010 2.9436 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0754 -0.5750 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7536 -0.1149 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 12 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 10 2 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7,8-trihydroxy-3-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-15-12(13(9)19)10(17)5-11(18)14(15)20/h1-6,16-18,20H
4.3 InChlKey
ZKZCRGBCWBCSNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3O)O)O)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
