3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-2.5365 4.3097 0.8414 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7894 -4.3903 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2388 1.5995 -2.3233 O 0 5 0 0 0 0 0 0 0 0 0 0
3.7923 -0.5230 -2.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 -0.5715 1.4322 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4215 -1.3758 -1.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3427 0.4693 -1.7908 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2462 -0.8272 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1165 0.2042 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -0.2132 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2062 -0.1191 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 -2.1232 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 -0.0488 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 0.4996 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 0.3076 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 1.5269 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 -0.0214 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4195 0.3348 1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0703 0.9060 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -2.3425 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8017 2.5323 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 2.2210 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 0.8814 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 -3.2363 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3528 -0.6643 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -0.1956 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 1.7869 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 -0.1462 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 0.4801 2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 0.6880 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 -3.3273 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5782 2.9880 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 0.9922 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 1.8404 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7632 0.1125 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2607 -3.0307 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 24 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 11 2 0 0 0 0
6 20 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 19 1 0 0 0 0
12 20 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
16 21 2 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 22 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
6-bromo-4-(4-methyl-3-nitroanilino)quinoline-3-carbaldehyde
4.2 InChl
InChI=1S/C17H12BrN3O3/c1-10-2-4-13(7-16(10)21(23)24)20-17-11(9-22)8-19-15-5-3-12(18)6-14(15)17/h2-9H,1H3,(H,19,20)
4.3 InChlKey
JXNDRJOKVJEQMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC2=C3C=C(C=CC3=NC=C2C=O)Br)[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
