3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-0.8767 0.1469 0.7112 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -0.3381 -0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 -3.5994 -0.9069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -2.9879 -1.8519 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4252 2.1153 -1.7989 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -1.1419 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 0.5824 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 1.9375 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 0.9478 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -1.4177 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 -2.0831 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0782 2.0927 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 1.5239 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 -3.3250 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9291 -2.6718 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 3.5096 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 -1.8096 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 2.1027 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 1.4773 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 -4.2822 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0476 3.6541 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4622 -2.7932 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 2.5883 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 2.6349 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 2.0095 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 -4.0278 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 3.1547 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 2.1701 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 2.6769 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 1.7856 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 0.3480 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 1.3752 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2013 1.8443 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 3.7586 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9840 4.2303 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6885 -0.8809 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 2.1429 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 1.0580 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 -5.2583 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1610 3.4446 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3984 4.6741 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6932 2.9666 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 -2.6016 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1302 3.0805 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 1.9717 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0438 -4.7996 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 -3.9036 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 -2.3070 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0900 3.8305 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 3.7665 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 1.5520 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2075 2.5559 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
3 15 2 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
4 48 1 0 0 0 0
5 27 1 0 0 0 0
5 51 1 0 0 0 0
5 52 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 24 1 0 0 0 0
18 37 1 0 0 0 0
19 25 2 0 0 0 0
19 38 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine
4.2 InChl
InChI=1S/C22H25N5/c1-2-3-8-19-26-20-21(17-6-4-5-7-18(17)25-22(20)24)27(19)14-16-11-9-15(13-23)10-12-16/h4-7,9-12H,2-3,8,13-14,23H2,1H3,(H2,24,25)
4.3 InChlKey
SDSKFWHQCNBICO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)CN)C4=CC=CC=C4N=C2N
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
