3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-4.2915 1.2381 -1.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 -1.7031 -0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 1.4522 1.2292 O 0 5 0 0 0 0 0 0 0 0 0 0
6.5712 -0.4892 0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7386 0.1385 0.1667 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 1.4432 0.5999 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 1.5402 0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 0.4541 0.6242 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.2222 -0.5218 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2929 0.4810 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 -0.5816 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6804 0.4072 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 0.5783 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1892 0.2092 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4104 -0.7063 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 0.6721 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0282 -2.0200 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 -0.5117 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 -1.6799 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7660 -1.7460 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7454 1.5697 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 -0.7634 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7309 1.4721 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 -2.7195 2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4775 0.3871 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 1.3995 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9200 -0.3397 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 -0.0678 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4606 0.2062 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6359 -0.6817 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9822 -2.4783 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -2.2180 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 -1.3105 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 -2.4963 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3113 -2.6062 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2413 2.4512 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 2.2396 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4923 1.5127 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 2.3650 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8190 1.5169 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2046 -2.5891 3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 -3.7923 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 -2.3193 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 2.2768 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 2 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
6 37 1 0 0 0 0
7 10 2 0 0 0 0
7 21 1 0 0 0 0
8 25 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 21 2 0 0 0 0
14 23 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
17 24 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
26 44 1 0 0 0 0
M CHG 2 3 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
N-ethyl-8-nitro-7-oxo-N-propyl-10H-1,10-phenanthroline-3-carboxamide
4.2 InChl
InChI=1S/C18H18N4O4/c1-3-7-21(4-2)18(24)12-8-11-5-6-13-16(15(11)19-9-12)20-10-14(17(13)23)22(25)26/h5-6,8-10H,3-4,7H2,1-2H3,(H,20,23)
4.3 InChlKey
XUARBCHSPWMKRC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CC)C(=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
