3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.5535 2.6724 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 -2.6722 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 0.6982 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 -0.6982 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8258 0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8258 -0.6982 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 0.6967 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 -0.6967 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 1.4475 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 -1.4474 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 1.3964 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 -1.3964 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 1.3964 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0393 -1.3965 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4227 1.4638 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4227 -1.4638 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 0.6966 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2463 -0.6968 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 2.4837 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 -2.4837 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0663 2.4828 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 -2.4829 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0118 1.2320 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2492 2.5457 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 1.2320 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 -2.5456 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 -1.2310 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0103 -1.2329 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 1.2389 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 -1.2392 -0.0012 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 4 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 2 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dimethylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-8H,1-2H3
4.3 InChlKey
KIJPZYXCIHZVGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C)C(=O)C3=CC=CC=C3C2=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
