3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-0.7664 -4.3312 -0.9441 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 3.8945 -0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 1.5409 -0.2184 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 3.0350 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 0.0759 0.6349 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -0.3275 2.2758 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 0.8083 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 -0.4836 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 1.0392 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 1.7525 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 0.0474 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3392 -0.5569 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 2.9456 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -0.0439 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.6265 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 -0.5397 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 1.1306 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 -0.8646 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5232 0.2480 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5437 -1.9814 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2747 1.3775 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 -1.6170 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -2.1977 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 -0.4027 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 -2.9420 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 -3.2338 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0344 3.8879 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -0.4734 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 2.4529 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 -1.3697 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 1.6196 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2143 0.1809 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5248 -0.1957 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6310 1.3071 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 -2.1060 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 -2.3725 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 -2.6218 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 2.0891 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5211 -1.4174 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0938 -2.4514 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 -4.2579 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
5 18 2 0 0 0 0
5 21 1 0 0 0 0
6 24 3 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 21 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 23 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 26 2 0 0 0 0
23 40 1 0 0 0 0
25 26 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
4.2 InChl
InChI=1S/C20H15BrN4O/c1-20(2,11-22)12-3-6-14(7-4-12)25-18-15-9-13(21)5-8-16(15)23-10-17(18)24-19(25)26/h3-10H,1-2H3,(H,24,26)
4.3 InChlKey
VDJPWUIERGLWRZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3NC2=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
