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
5.8603 -1.0465 0.2165 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 -1.4682 0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1347 2.8009 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4800 -1.1773 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -2.5410 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4817 0.9213 0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4838 0.6694 0.4798 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1210 0.6146 0.2706 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1075 0.7921 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 0.1881 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2734 1.5832 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 0.9663 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 -1.1355 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3132 -0.9222 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5007 -0.4486 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 0.4078 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -1.6939 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 -0.5892 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8815 0.7727 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1320 1.5771 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 -0.6199 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -1.3485 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9055 -0.5754 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7201 -1.3018 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6561 1.3429 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4427 2.2315 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 0.7709 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9520 1.8610 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 0.3880 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 2.0007 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 -1.7450 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3471 1.4446 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 1.0339 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 -2.7296 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 0.2116 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -0.1843 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9763 0.9432 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0566 2.3532 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8407 -1.0693 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7351 -2.3523 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 2.3909 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5689 1.4792 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3679 2.8124 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6372 2.9075 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 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 15 2 0 0 0 0
5 22 2 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 32 1 0 0 0 0
7 21 2 0 0 0 0
7 25 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 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 26 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 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-ethylpyridin-2-yl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
4.3 InChlKey
IRNJSRAGRIZIHD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CN=C(C=C1)C(=O)COC2=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
