3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-5.0292 1.0875 0.1775 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 1.7558 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2929 -2.6972 -0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5995 1.0998 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6189 -0.9104 0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 0.5301 -1.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3099 -0.4957 -0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1474 -0.8907 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 -0.1835 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 -1.5050 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 1.0398 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0255 -0.7677 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 2.6209 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 1.1177 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 2.5854 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 1.6941 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -0.1133 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 1.2569 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6386 0.4300 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -1.2021 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8107 0.8528 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 -2.5560 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 -0.4093 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 -0.6911 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0818 -3.6488 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 -0.4106 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 -0.7241 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9676 -1.9727 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 1.4972 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -1.7248 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 2.9944 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 3.3246 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 3.6003 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 2.2145 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1966 2.6620 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 -0.5671 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4656 -1.4643 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 1.4798 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8899 -2.5761 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6182 -2.7816 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7453 -0.7646 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0725 -1.2625 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 -3.6851 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 -4.6267 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 -3.4770 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 10 2 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 18 2 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
4.3 InChlKey
HYAFETHFCAUJAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=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
