3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 0 0 0 0 0 0999 V2000
-6.0385 -2.7866 -1.7527 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 3.3781 0.3161 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 -0.6225 0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 -1.6671 -0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 4.4775 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8010 0.2309 -0.3827 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 2.3372 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 0.3519 -0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 -0.7073 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 -1.1616 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 0.6717 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -1.1023 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 0.7001 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4364 -1.7443 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1101 -1.9339 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 0.9438 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5867 1.2271 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 3.2622 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 2.5914 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 0.7969 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7770 1.8750 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 -0.5485 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3783 -0.9660 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 -1.4356 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 -2.2706 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 -2.7400 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4174 -3.1576 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1886 -0.5293 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 -2.1867 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 0.9492 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1853 1.4298 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 -1.3630 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9777 -1.8470 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 1.6960 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 0.0296 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1186 -2.6035 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4946 -1.5447 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6243 -1.1986 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3289 -2.9396 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 2.7213 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 1.8713 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7323 -0.2808 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 -1.1281 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 -3.4303 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -4.1770 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 18 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 40 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3-chlorophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3H-thieno[3,2-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C19H18ClN3O3S/c20-13-3-1-2-12(10-13)14-11-27-16-15(14)21-18(22-17(16)24)23-6-4-19(5-7-23)25-8-9-26-19/h1-3,10-11H,4-9H2,(H,21,22,24)
4.3 InChlKey
NTVWCRAVMLTUON-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12OCCO2)C3=NC4=C(C(=O)N3)SC=C4C5=CC(=CC=C5)Cl
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
