3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.3589 2.3228 -1.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 0.0508 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -2.0758 -0.6298 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 -0.8305 0.7531 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 -1.9593 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 -3.8543 -0.8446 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 1.3745 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 2.4464 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 -0.4120 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 -0.9789 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 -1.7398 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8178 0.1800 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 3.8424 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 2.3304 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 -0.8299 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 -0.6699 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 -2.5067 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 1.5248 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 -0.1188 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1073 -0.6715 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1870 2.0369 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3076 1.2161 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8485 -0.6777 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 1.6428 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 1.3372 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3305 3.9899 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 4.6231 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 4.0083 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 1.3856 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9832 2.4037 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7691 3.1220 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 0.0704 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3435 -1.6728 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4863 3.0227 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1104 2.1971 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 -1.7089 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0722 -0.7327 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5021 -1.4803 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3157 0.2772 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 3.0666 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 1.6112 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -4.3963 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6816 -4.2746 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 -1.6239 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5059 0.1363 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9227 -0.5475 1.7160 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 7 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 10 2 0 0 0 0
3 11 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
4 36 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 42 1 0 0 0 0
6 43 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 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
4.2 InChl
InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)
4.3 InChlKey
FHJATBIERQTCTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNCC1=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
