3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
4.2245 1.6975 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0910 -0.7659 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0665 1.5359 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 -2.1652 0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0
6.1005 -0.0170 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -1.4879 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0831 -1.1244 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 -0.9645 0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0
1.1229 -0.1995 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 -0.0467 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 0.9355 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 1.2642 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4380 2.2210 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 2.3806 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 0.7492 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 1.4220 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9171 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 0.3121 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 -1.6685 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4213 -0.9295 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4653 0.4519 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5227 -0.7598 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0217 -2.1891 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0741 3.1010 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 3.3887 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 -2.3012 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 2.4229 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3127 -2.7205 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9851 -1.8568 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8842 -0.2396 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8836 -0.2401 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6519 -2.7261 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 -2.7265 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1148 -2.2218 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
7 10 2 0 0 0 0
7 20 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxylate
4.2 InChl
InChI=1S/C15H11N3O5/c1-2-23-15(20)9-5-8-3-4-10-13(12(8)16-6-9)17-7-11(14(10)19)18(21)22/h3-7H,2H2,1H3,(H,17,19)
4.3 InChlKey
SVVWANINJIPEPI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN=C2C(=C1)C=CC3=C2NC=C(C3=O)[N+](=O)[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
