3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
-6.1833 -0.5111 1.1812 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.3546 2.1827 -0.1759 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5219 1.0886 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 -0.7514 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 -1.2307 -0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 1.1578 -0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 1.4570 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8879 1.2974 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 1.2327 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1150 2.2059 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0615 2.1413 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9235 1.9834 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 0.5623 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6369 0.0446 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 -1.0941 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 -2.3568 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -0.0152 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -2.3631 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 -3.5505 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 -3.6044 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 -4.7715 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 -4.7981 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 1.3877 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7796 0.4541 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 2.5490 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 0.6820 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7898 2.7770 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6606 1.8434 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 2.4988 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3029 1.5297 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.2535 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 0.1846 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 1.4195 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7957 3.2541 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7487 2.0216 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6578 1.9118 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7391 3.1858 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3607 0.9775 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7574 2.6934 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 2.0714 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6337 -3.5336 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 2.0093 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3249 -3.6601 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 -5.6993 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 -5.7497 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4049 -0.4396 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 3.2836 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1662 3.6873 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 13 2 0 0 0 0
4 15 1 0 0 0 0
5 17 2 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclohexyl-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine
4.2 InChl
InChI=1S/C22H20Cl2N4/c23-16-11-10-14(12-17(16)24)25-22-20-19(15-8-4-5-9-18(15)26-22)27-21(28-20)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,25,26)(H,27,28)
4.3 InChlKey
UWJVRSIGHHSDSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C2=NC3=C(N2)C(=NC4=CC=CC=C43)NC5=CC(=C(C=C5)Cl)Cl
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
