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
-1.3568 -0.0343 0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -2.2847 -0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 2.3998 0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5832 0.3493 -1.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4630 -0.0666 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 -0.5359 2.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 0.0579 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 0.1024 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 -1.1413 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 1.2170 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 -0.1624 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 -1.1834 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 1.1746 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -0.0254 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 -0.0883 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 -0.2457 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 -0.2663 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7821 0.2414 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0793 -0.1150 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 0.3927 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1904 0.2145 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 -1.1809 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 0.5713 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -2.1219 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 2.0726 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 -0.5232 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9161 0.3899 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 -0.2537 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 0.6493 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1712 0.3323 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -2.1086 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 3.0872 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7844 -0.9742 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 8 2 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl] benzoate
4.2 InChl
InChI=1S/C15H12O6/c16-10-6-11(17)14(12(18)7-10)13(19)8-21-15(20)9-4-2-1-3-5-9/h1-7,16-18H,8H2
4.3 InChlKey
RJDUTONJXJJEBT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC(=O)C2=C(C=C(C=C2O)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
