3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
2.4178 2.4650 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 2.4865 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -2.8527 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6864 0.9836 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 2.6828 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1724 -1.3479 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 0.4599 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9974 -0.9353 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4862 0.5694 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 -0.8257 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1821 1.2632 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 -1.6291 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 -1.6851 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 1.1052 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -1.0380 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 0.3542 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 1.3193 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7888 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 -0.7199 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 0.6722 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 -2.7717 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 -2.5567 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 1.2444 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2635 -1.6372 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 -2.9307 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 -1.6417 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 2.8902 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5332 1.9444 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 2.9997 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0286 -2.3099 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 28 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 31 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 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 17 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
13 15 2 0 0 0 0
13 22 1 0 0 0 0
14 16 2 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 23 1 0 0 0 0
19 20 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2,6,8-tetrahydroxy-3-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C15H10O6/c1-5-2-7-11(15(21)12(5)18)14(20)10-8(13(7)19)3-6(16)4-9(10)17/h2-4,16-18,21H,1H3
4.3 InChlKey
LAOFTEMTSXNIIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1O)O)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
