3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-0.0001 -2.6715 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 2.6714 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 -2.8077 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -2.8077 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 2.8079 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 2.8080 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 0.6982 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 -0.6982 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 0.6981 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -1.4475 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 1.4474 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 -1.3965 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4866 1.3965 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 1.3964 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4866 -1.3964 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 -0.6967 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6936 0.6968 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 0.6967 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6937 -0.6967 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 -1.2234 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 1.2237 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 1.2235 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 -1.2234 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7402 -3.3783 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -3.2570 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 -3.2572 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 -3.3781 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 3.3783 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 3.2570 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 3.2575 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 3.3781 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4,5,8-tetraaminoanthracene-9,10-dione
4.2 InChl
InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2
4.3 InChlKey
JSFUMBWFPQSADC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N
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
