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
0.0377 0.9295 -0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 -2.5406 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9093 -1.8788 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 -2.8500 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 2.8530 -0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 0.2358 2.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -0.5292 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3189 0.7360 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 -0.1830 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 0.1650 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 -1.7138 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 -1.4562 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 -0.6658 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 1.8751 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 1.7431 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0941 0.4751 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 0.3606 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 0.3000 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 0.6902 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2764 0.6295 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0055 0.8247 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 2.8640 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 0.3704 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 0.1521 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 0.8452 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 0.7342 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0595 1.0813 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 -2.2374 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 -2.5947 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2329 2.5775 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 0.4074 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 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 11 2 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 17 1 0 0 0 0
10 18 2 0 0 0 0
11 12 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
15 16 2 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
4.3 InChlKey
WCNLFPKXBGWWDS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)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
