3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
22 24 0 0 0 0 0 0 0999 V2000
0.0000 1.3770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3770 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 0.6993 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1588 -0.6993 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1588 0.6993 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1588 -0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 1.3792 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3751 -1.3792 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3750 1.3793 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3750 -1.3792 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5882 0.6934 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5882 -0.6934 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 0.6934 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 -0.6935 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 2.4673 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 -2.4674 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 2.4674 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3876 -2.4674 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 1.2417 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 -1.2415 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 1.2416 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5251 -1.2417 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 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
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 2 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenazine
4.2 InChl
InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
4.3 InChlKey
PCNDJXKNXGMECE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=C3C=CC=CC3=N2
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