3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.5043 2.4090 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 -2.9084 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 2.2452 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 -1.1423 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 0.5706 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 -0.8192 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 0.3216 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 -1.0681 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 1.1918 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 1.3841 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 -1.6893 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3764 -1.3955 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 0.8977 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 0.8058 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 -1.8817 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 -0.5810 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 2.8797 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 0.0833 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8424 -1.3035 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 -2.4761 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2691 1.4223 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4932 -2.9655 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 3.3128 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 3.2598 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 3.2599 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 0.5231 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 -1.9354 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 2.7241 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 -2.1106 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8-dihydroxy-1-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C15H10O4/c1-7-5-8(16)6-10-12(7)15(19)13-9(14(10)18)3-2-4-11(13)17/h2-6,16-17H,1H3
4.3 InChlKey
BXWJOXJOMFDQNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1C(=O)C3=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
