3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
1.3720 3.4757 0.1517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7695 -2.3235 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3002 -0.8153 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3849 1.0213 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3823 -0.5251 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 -1.8606 -0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 -0.1243 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 1.6650 0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -0.4300 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 0.6295 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 0.2113 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 -0.0082 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 0.7646 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4949 -1.4339 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5595 -0.2489 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 -0.6740 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 0.3863 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 1.8313 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 -1.5413 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 -1.1163 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 -1.0214 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 1.2385 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 1.3117 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3311 0.8637 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3910 0.8602 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 -0.6723 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 -0.6122 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 1.9596 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5941 -1.9493 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7922 -0.7047 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2759 -2.2013 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4362 0.1587 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3295 -1.0254 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9323 0.5488 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 -2.7872 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7363 0.4397 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 2 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 13 2 0 0 0 0
5 16 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 35 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 36 1 0 0 0 0
8 17 1 0 0 0 0
8 18 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 18 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
15 34 1 0 0 0 0
16 17 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-6-[4-(dimethylamino)butylamino]-1,3-dihydroimidazo[4,5-b]pyrazin-2-one
4.2 InChl
InChI=1S/C11H17ClN6O/c1-18(2)6-4-3-5-13-8-7(12)14-9-10(15-8)17-11(19)16-9/h3-6H2,1-2H3,(H3,13,14,15,16,17,19)
4.3 InChlKey
YPOIUMRQWQZHGW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCCNC1=NC2=C(NC(=O)N2)N=C1Cl
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
