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
-2.3428 4.5525 -1.0913 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.8371 -3.8055 -1.0487 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6594 -3.4367 0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6361 -0.6428 -1.1431 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 -0.7734 1.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 -3.1010 -0.0515 N 0 3 0 0 0 0 0 0 0 0 0 0
5.1781 2.5209 1.3794 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 0.1443 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 -0.0621 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8331 0.0944 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 -0.9452 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 -0.4485 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 -0.0413 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 -0.2760 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 -0.6741 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 0.4966 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -0.2345 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 -0.4692 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 0.4001 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2523 -1.8847 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 1.4817 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1476 1.7380 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4104 -1.8800 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4548 1.5633 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8943 2.8854 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0493 2.7976 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8141 -0.8794 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8619 0.2601 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6227 0.8750 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1794 -1.9496 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3684 -0.8170 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7562 -0.9091 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 0.1292 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -0.3017 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 -0.7874 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 -0.2119 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4228 -0.6349 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 1.8239 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 -2.7906 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 1.5210 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 3.6788 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 19 2 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
7 21 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
26 41 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile
4.2 InChl
InChI=1S/C19H15BrN4O2/c1-19(2,11-21)12-3-6-14(7-4-12)23-18-15-9-13(20)5-8-16(15)22-10-17(18)24(25)26/h3-10H,1-2H3,(H,22,23)
4.3 InChlKey
BFZRWFNXSNWGCF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC=C(C=C1)NC2=C3C=C(C=CC3=NC=C2[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
