3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-1.0850 1.4388 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 1.4602 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 -1.3038 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 2.7901 0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 -2.6496 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 -0.6889 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 0.7045 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 -0.6239 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -1.4286 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2804 0.7657 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 1.4267 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 -1.3667 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 0.7545 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 -0.6396 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 -1.2375 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 1.5488 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7931 -0.4496 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6909 0.9408 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5727 1.2863 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 -2.7281 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 -2.4498 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7411 -2.3184 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 2.6328 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7713 -0.9197 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5894 1.5511 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1634 3.1122 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 2.2389 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 1.0069 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 0.5386 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 -3.0859 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 -3.1434 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6950 -3.0887 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 11 1 0 0 0 0
4 26 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 14 2 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-2,3-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O5/c1-18-11-7-9-12(16)8-5-3-4-6-10(8)20-14(9)13(17)15(11)19-2/h3-7,17H,1-2H3
4.3 InChlKey
HWDHDJJDOUMUHF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3O2)O)OC
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
