3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.6100 1.7073 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 -0.5504 -0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2664 -2.2028 -0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 -2.3726 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 2.1930 -0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3452 1.5218 0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 -0.4710 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7820 -0.2969 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 0.9229 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6137 1.0869 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -1.1547 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 -1.2016 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 -0.8552 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 1.9199 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 1.5925 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 -0.0178 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1243 -0.5271 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 1.3671 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 0.8672 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 -2.6946 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 -0.8339 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 2.9991 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 2.6791 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0604 -1.0806 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 -3.0621 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5247 -3.0819 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -3.1253 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 -2.3764 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 3.1163 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0648 0.8675 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 -1.5311 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 0.0893 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0373 -1.2959 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 11 2 0 0 0 0
5 18 1 0 0 0 0
5 29 1 0 0 0 0
6 19 1 0 0 0 0
6 30 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
12 17 2 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,6-trihydroxy-2-methoxy-8-methylxanthen-9-one
4.2 InChl
InChI=1S/C15H12O6/c1-6-3-7(16)4-9-11(6)13(18)12-10(21-9)5-8(17)15(20-2)14(12)19/h3-5,16-17,19H,1-2H3
4.3 InChlKey
IMMSZLMLFUYPBT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)OC)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
