3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 0 0 0 0 0 0999 V2000
-1.3675 3.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 3.0192 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 0.6186 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 1.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 1.8487 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 0.6392 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 0.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 -0.5924 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5976 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 1.8462 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 2.9992 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 2.9991 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9795 -1.1477 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9794 -1.1477 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9792 -1.1475 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9793 -1.1476 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7506 -2.3101 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 -2.3100 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 -2.3099 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7503 -2.3100 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 -2.8912 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 -2.8912 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 -1.5571 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 -1.5570 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 1.9031 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 1.9029 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 3.9753 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 3.9752 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 -0.7072 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 -0.7072 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6861 -0.7069 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 -0.7071 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0508 -2.7629 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0507 -2.7628 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 -2.7626 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0502 -2.7628 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 -3.7963 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7361 -3.7963 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 15 1 0 0 0 0
2 6 2 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7-diphenyl-1,10-phenanthroline
4.2 InChl
InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H
4.3 InChlKey
DHDHJYNTEFLIHY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5
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
