3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-5.3700 0.9632 0.1572 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 1.8904 -0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4687 -2.8467 -0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9388 0.8785 0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3527 -2.5806 1.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8713 -1.1032 0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 0.7836 -1.1399 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5823 -0.6007 -0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4044 -0.9213 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1626 -0.1700 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 -1.6555 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 1.0803 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -0.7410 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 1.2124 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 1.7754 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -0.0458 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 2.8667 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 2.7715 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9495 0.2422 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0128 1.5355 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 1.1851 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 -0.8647 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 -0.0474 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 -0.4073 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8997 -2.1586 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0488 -3.0418 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 -0.5309 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 -0.7364 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1777 -1.9960 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5894 1.5279 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 -1.7193 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 2.7625 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -0.4892 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6932 -1.6909 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7568 3.6083 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 3.2223 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 2.4197 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3696 3.7650 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 1.8309 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 -0.3508 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8150 -0.9804 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5645 -3.9660 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 -3.3082 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 -2.5327 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
4 19 2 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 34 1 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[2-(5-acetylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C19H18N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11,17H,8-10H2,1H3,(H,21,23,24)
4.3 InChlKey
JMLKLMFMQRAJNI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
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
