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
4.3120 0.5043 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1952 -1.0268 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0628 -1.7841 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 1.8789 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 1.2525 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 0.5466 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5559 0.2589 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 -1.0968 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8797 -0.4963 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1185 -2.1240 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 -1.8282 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 -1.3900 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 -0.3664 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3309 -0.1595 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 0.9277 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 2.1790 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 1.2801 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 -0.6466 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7361 0.3585 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3724 1.7322 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8100 -3.1675 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1978 -2.6408 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 -2.4279 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 2.6351 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 1.7956 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9131 3.2437 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7466 1.5596 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0451 -0.1945 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0446 -0.1939 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 2.3033 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0567 2.3027 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 1.6579 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 14 2 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 7 2 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
19 29 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
ethyl 7-oxo-10H-1,10-phenanthroline-3-carboxylate
4.2 InChl
InChI=1S/C15H12N2O3/c1-2-20-15(19)10-7-9-3-4-11-12(18)5-6-16-14(11)13(9)17-8-10/h3-8H,2H2,1H3,(H,16,18)
4.3 InChlKey
PPYDAJKDCWICSS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN=C2C(=C1)C=CC3=C2NC=CC3=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
