3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-0.2377 4.5146 0.9355 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 -3.6971 0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 -1.3247 0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 -2.6798 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 0.4693 -0.6347 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6901 -0.0155 -2.2873 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9367 -0.4977 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 -1.3550 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 -0.9323 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1474 0.8941 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 -2.7011 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 0.2586 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 -0.1569 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 1.3218 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 0.1095 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 -1.5866 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 -0.8574 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3006 0.4972 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 -1.1989 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -3.8226 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 1.8757 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6114 -0.5402 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 1.7545 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 2.6854 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5208 3.2345 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 3.6406 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2567 0.1099 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2878 0.5861 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 -2.3816 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 -1.4873 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 1.2965 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 -1.7359 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -4.7413 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 -3.7363 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 -3.8624 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 1.5903 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 -0.4341 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6456 -0.1806 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 -1.6079 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 2.4299 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4028 1.9270 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8687 2.0610 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 3.0292 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 4.6933 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 14 2 0 0 0 0
5 17 1 0 0 0 0
6 27 3 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 17 2 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
4.2 InChl
InChI=1S/C21H17BrN4O/c1-21(2,12-23)13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-17(16)24-11-18(19)25(3)20(26)27/h4-11H,1-3H3
4.3 InChlKey
AEWUWGWDTHMGQU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)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
