3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.6788 -1.7437 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 0.7432 -0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 2.2936 -0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6129 2.3444 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -2.0124 -0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4901 0.9742 0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 0.3217 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 -1.0678 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8826 0.3807 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 1.1232 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8409 -1.0122 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 0.9381 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 -1.8480 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 0.1533 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9254 -1.2371 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1061 1.0554 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 -1.7370 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 0.3258 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -1.0677 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 1.0722 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -2.9316 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 2.1409 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 -2.8228 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 -1.6384 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 2.5124 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7848 -2.9482 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0896 0.1653 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 1.7487 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 1.5760 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 1.9327 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 10 2 0 0 0 0
5 15 1 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,7-trihydroxy-2-methoxyxanthen-9-one
4.2 InChl
InChI=1S/C14H10O6/c1-19-14-8(16)5-10-11(13(14)18)12(17)7-4-6(15)2-3-9(7)20-10/h2-5,15-16,18H,1H3
4.3 InChlKey
GLXRAYJUKLGHEP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 蝉翼藤 |
Cicadawingvine |
Securidaca inappendiculata |
7. 相关靶点
8. 相关疾病
