3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-3.6504 1.7390 -0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 -0.5856 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 2.0021 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 0.2053 0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 0.8761 0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 -1.5226 -1.1554 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 -0.1455 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 -0.2577 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -0.8380 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5107 -0.9991 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 1.1233 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 0.8028 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -1.4246 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 0.6964 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7906 0.1565 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5057 -0.4705 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -1.5310 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 -0.9117 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 2.8959 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 -1.8110 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 -1.8041 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 1.4921 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9816 1.6851 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -2.2598 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4460 0.8629 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -2.4657 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0015 -1.2708 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 3.6233 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 2.6755 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3783 3.3654 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 -1.7287 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1621 -1.9689 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 -2.6601 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 9 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 21 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
15 18 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3,4-dimethoxyphenyl)-6H-imidazo[1,2-c]pyrimidin-5-one
4.2 InChl
InChI=1S/C14H13N3O3/c1-19-11-4-3-9(7-12(11)20-2)10-8-13-15-5-6-17(13)14(18)16-10/h3-8H,1-2H3,(H,16,18)
4.3 InChlKey
ILHZIBPAYVNPCB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=O)N2)OC
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
