3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
0.6653 2.7708 -1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 -0.8890 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 0.4160 0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 -1.5821 -0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 -2.3419 -0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 -3.8460 -1.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 1.7930 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 2.8352 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -0.3316 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -0.3741 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -1.5721 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -0.0601 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7723 4.2422 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 2.6174 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 0.1149 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.1357 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 -2.5779 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 1.1946 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1702 -0.9045 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 1.3846 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6451 0.3364 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 -0.4950 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9959 -1.5948 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0098 1.9774 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 1.9060 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6409 5.0074 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 4.3795 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0076 4.4368 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 1.6682 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 3.3886 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6899 2.6754 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 1.0470 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 0.2468 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 3.3283 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 2.0504 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 -1.7021 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1352 2.3439 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 0.4804 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3467 -4.5643 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 -4.0355 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2890 0.4285 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 -0.3187 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0540 -1.3234 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 -2.5305 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6288 -1.7915 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 34 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 16 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
4.2 InChl
InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
4.3 InChlKey
BXNMTOQRYBFHNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCC1=NC2=C(N1CC(C)(C)O)C3=CC=CC=C3N=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
