3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
5.9078 -0.1366 0.4187 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 2.3633 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -0.9528 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7404 -2.4027 -0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2391 0.3835 0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4728 -1.8773 -0.7851 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8950 2.0494 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 0.6067 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 2.4790 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 -1.9702 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 -3.3700 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 -0.3656 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 -1.6842 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 2.0990 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 -0.9101 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 1.5573 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 2.5475 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0834 1.3795 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 -4.0451 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 2.2766 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2807 1.1087 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 1.2740 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 0.1812 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5366 -0.9186 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7855 -1.6723 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 2.6734 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3373 2.2180 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 3.5253 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 1.8465 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 -3.3881 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -3.9586 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 -0.1297 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 -2.4798 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 -1.0693 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 3.1351 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 1.0265 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3543 2.6380 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 0.5464 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5773 -4.0838 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4146 -5.0704 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 -3.5056 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 2.0445 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 -2.7150 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 8 2 0 0 0 0
5 15 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 19 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E)-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C19H18N2O3S/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/h3-8,11-12H,2,9-10H2,1H3,(H,21,22,23)/b17-11+
4.3 InChlKey
YNTUJOCADSTMCL-GZTJUZNOSA-N
4.4 Canonical SMILES
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)C=C3C(=O)NC(=O)S3
4.5 lsomeric SMILES
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)/C=C/3\C(=O)NC(=O)S3
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
