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
-0.9684 1.4183 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 -0.5493 -0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -2.3232 -0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 -2.6437 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7036 2.1715 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 2.5261 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 -0.5038 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 0.8684 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 -0.8200 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0484 0.5707 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 -1.4285 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 -0.9884 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 1.7642 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9120 -0.0887 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 1.2851 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 -1.6174 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3090 1.1696 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -1.0134 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4572 0.3773 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -0.1748 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1672 2.8345 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0282 -2.7018 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 -1.6272 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4442 0.8309 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 -2.4415 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 3.0762 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3829 2.7551 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 0.0189 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6472 0.7009 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7461 -1.0037 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 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 11 2 0 0 0 0
5 15 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 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
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-trihydroxy-2-methoxyxanthen-9-one
4.2 InChl
InChI=1S/C14H10O6/c1-19-14-8(16)5-9-10(12(14)18)11(17)6-3-2-4-7(15)13(6)20-9/h2-5,15-16,18H,1H3
4.3 InChlKey
JAOZFCHZESUBKS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)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
