3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-2.8989 -4.7085 0.5633 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.3368 3.6950 -0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 2.6557 1.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 -0.1341 -2.3909 O 0 5 0 0 0 0 0 0 0 0 0 0
3.0616 -2.2138 -2.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1569 -0.0563 1.4567 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 1.1339 -0.9628 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 -1.1296 -1.8335 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2491 0.3299 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 -0.6115 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 1.6639 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 -0.4880 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 -0.1598 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 -1.9695 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5538 -0.5967 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 -1.3456 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -1.0254 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -0.8081 2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 2.0108 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 -1.0956 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3213 -1.2372 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0363 -2.8836 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 2.6882 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -2.4457 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1233 -1.8084 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 4.7660 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 5.7742 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 -0.0074 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -2.3282 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 -0.3499 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 -0.7277 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 3.0330 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 -0.7778 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 -1.4825 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8382 -3.1395 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 -2.7346 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 -1.0410 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6805 -2.0148 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 5.2450 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 4.3673 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 6.6085 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 6.1664 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 5.3034 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 23 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 12 1 0 0 0 0
6 28 1 0 0 0 0
7 13 2 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 19 2 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 20 1 0 0 0 0
14 22 2 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
16 25 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 24 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 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 6-bromo-4-(4-methyl-3-nitroanilino)quinoline-3-carboxylate
4.2 InChl
InChI=1S/C19H16BrN3O4/c1-3-27-19(24)15-10-21-16-7-5-12(20)8-14(16)18(15)22-13-6-4-11(2)17(9-13)23(25)26/h4-10H,3H2,1-2H3,(H,21,22)
4.3 InChlKey
DTZJZEWVCXUFAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN=C2C=CC(=CC2=C1NC3=CC(=C(C=C3)C)[N+](=O)[O-])Br
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
