3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
2.8699 2.7916 -2.0326 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1718 -3.1363 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 2.7461 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -2.7474 0.7455 O 0 5 0 0 0 0 0 0 0 0 0 0
3.3567 -2.5506 1.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 0.8214 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 2.0507 0.7821 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 -2.1430 1.0068 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4810 0.3193 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 1.2032 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7816 0.7913 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2829 -1.0016 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 2.5016 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3671 -1.8587 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8475 -0.0872 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 0.8880 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 1.5870 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 -1.4005 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 2.8721 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 -0.2726 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 1.3602 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 -0.9611 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 0.6717 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7102 -0.4890 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3308 -3.9562 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3009 -1.4070 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -0.1230 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8932 3.2647 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8627 0.2486 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 -2.0072 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1845 3.8746 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9677 -0.6221 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0896 1.0266 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6397 -0.9994 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 -4.1113 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 -3.5638 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 -4.9382 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 19 2 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
4.2 InChl
InChI=1S/C17H12ClN3O4/c1-25-11-3-5-15-13(9-11)16(6-7-19-15)20-17(22)12-8-10(21(23)24)2-4-14(12)18/h2-9H,1H3,(H,19,20,22)
4.3 InChlKey
CVTZAGCRUDYUGB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
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
