3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-3.0762 -4.1617 -0.3610 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6570 0.6553 -1.3031 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 1.6771 0.8946 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 3.3514 -0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 1.3638 1.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -0.6399 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 -0.3001 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 -0.9519 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6744 -1.9037 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 0.3356 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 -0.0109 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -0.2711 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 0.9854 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7063 -0.0105 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 0.3069 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 0.0467 -1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 0.3852 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 2.3174 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 0.4815 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 -1.3681 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 2.6075 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7256 -0.6045 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 -2.3370 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 -1.9544 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 -1.8151 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6460 -1.1863 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7580 -0.0932 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 -2.7633 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6986 -2.1770 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1218 -1.7476 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 -0.0208 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -0.4873 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 0.6586 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 0.5290 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 0.0656 -2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 -1.6845 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 3.6279 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6124 -0.3306 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 -2.6916 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 4.3121 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 3.1353 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 17 2 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 19 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile
4.2 InChl
InChI=1S/C19H17BrN4/c1-19(2,11-21)12-3-6-14(7-4-12)24-18-15-9-13(20)5-8-17(15)23-10-16(18)22/h3-10H,22H2,1-2H3,(H,23,24)
4.3 InChlKey
FVQNIUZKXMCFME-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC=C(C=C1)NC2=C3C=C(C=CC3=NC=C2N)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
