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
2.3887 -2.8411 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -2.3427 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 2.9311 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -2.0179 0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7284 -0.2600 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 0.7775 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 -0.6005 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -0.1893 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 1.1887 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 -1.1342 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5402 1.7225 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 1.2704 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 -1.4856 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 -0.6822 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 0.3849 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9204 2.0737 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -0.9901 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 0.2032 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2234 1.5783 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4566 0.9108 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3846 -0.4974 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 2.3410 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 3.1501 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 -1.6818 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0596 2.2720 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8330 1.0939 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 0.2029 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5003 1.8471 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 -3.0860 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 -2.5440 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3889 -0.8756 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 -1.2473 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4728 0.4327 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 29 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 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
1,8-dihydroxy-2-methoxy-6-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O5/c1-7-5-9-12(10(17)6-7)16(20)13-8(14(9)18)3-4-11(21-2)15(13)19/h3-6,17,19H,1-2H3
4.3 InChlKey
OOGRUKBFJVRVRU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)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
