3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
1.7760 -3.7816 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 -1.5656 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 0.6517 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -1.4830 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 -0.3330 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 0.3387 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4199 0.3362 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 0.3706 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9473 0.3686 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4920 1.0311 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 -0.3778 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -1.2807 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 0.7196 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 -2.0774 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -0.1386 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 0.4603 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4217 2.6814 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 -1.3731 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 -0.1958 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0359 1.3639 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0351 1.3612 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 -0.2000 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 -0.6534 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3081 0.9112 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3071 0.9078 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3343 -0.6554 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2219 2.0943 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5867 0.9797 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 -2.4897 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2792 2.7717 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2817 -0.1600 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5433 3.7603 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5354 2.2850 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 11 2 0 0 0 0
3 13 1 0 0 0 0
4 15 2 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-2-cyclohexyl-3H-imidazo[4,5-c]quinoline
4.2 InChl
InChI=1S/C16H16ClN3/c17-15-14-13(11-8-4-5-9-12(11)18-15)19-16(20-14)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,20)
4.3 InChlKey
QFTZGHMEQSNDMN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C2=NC3=C(N2)C(=NC4=CC=CC=C43)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
