3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 28 0 0 0 0 0 0 0999 V2000
-0.0004 -2.3654 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 2.9787 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -2.4514 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 -2.4516 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -0.3917 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 -0.3919 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 1.0047 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 1.0045 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -1.1410 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 1.7540 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 -1.0899 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 -1.0902 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 1.7029 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4868 1.7028 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 -0.3901 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6936 -0.3905 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 1.0032 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6937 1.0030 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 2.7893 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5138 2.7891 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 -0.9159 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 -0.9254 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 1.5458 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 1.5454 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 -2.7279 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 -2.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 11 1 0 0 0 0
3 25 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 9 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 10 1 0 0 0 0
8 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,8-dihydroxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
4.3 InChlKey
QBPFLULOKWLNNW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
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 |
何首乌 |
Tuber Fleeceflower |
Polygonum multiflorum |
化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
黎辣根 |
Oriental Buckthorn |
Rhamnus crenata |
牛耳大黄 |
Crisped Dock |
Rumex crispus |
铁刀木 |
Siamese Senna |
Cassia siamea |
望江南 |
Coffee Senna |
Cassia occidentalis |
掌叶大黄 |
Sorrel Rhubarb |
Rheum palmatum |
7. 相关靶点
8. 相关疾病