3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
2.4461 2.1629 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0964 2.3480 -0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 -2.9555 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 0.5413 -0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 2.7073 -0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -1.1478 0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 0.2531 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -1.1327 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 0.5256 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 -0.8602 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2241 1.1329 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 -1.7400 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 0.8161 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9464 -1.9554 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -1.3902 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3684 -0.0075 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 1.3484 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 -1.4232 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -0.5997 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 0.7831 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 -2.2849 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 2.8783 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -3.0353 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 -2.5007 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 1.4123 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 -2.0503 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 -3.3413 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -2.1639 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 1.4999 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 3.0820 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 2.6962 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 2.5980 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 3.9463 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2855 -2.1152 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 19 1 0 0 0 0
6 34 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
13 16 2 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6,8-trihydroxy-1-methoxy-3-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O6/c1-6-3-8-12(16(22-2)13(6)19)15(21)11-9(14(8)20)4-7(17)5-10(11)18/h3-5,17-19H,1-2H3
4.3 InChlKey
JGWNHIDADWFGIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=C(C=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
