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
4.2429 0.5949 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 2.6089 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2058 -2.6772 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 2.3734 0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3516 -3.1875 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 0.4675 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 -0.9141 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9437 0.8339 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1432 -0.5476 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 1.3919 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -1.4721 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 0.9836 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4744 -1.7796 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 0.1177 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 -1.2610 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 1.6993 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 -1.0637 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 1.1808 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 -0.1977 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 0.8487 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 -1.9263 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9181 2.7783 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6273 -2.1341 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 1.8529 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 -0.5987 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 2.6981 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 3.0475 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1806 -3.7667 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 -3.6268 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8844 1.2781 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 1.5614 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 -0.0848 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 15 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 19 1 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4-diamino-2-methoxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3
4.3 InChlKey
TUXJTJITXCHUEL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)N)C(=O)C3=CC=CC=C3C2=O)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
