3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.6081 1.5599 -0.4589 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 -2.5225 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0025 -0.8258 1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 3.3109 -0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 3.8051 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 1.2858 0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2019 -0.5617 -0.8899 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 0.0064 0.4205 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6888 -1.1929 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 -1.5476 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4125 0.0796 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3954 -0.9748 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6984 -2.4482 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -2.4867 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4859 -2.2032 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4282 -2.8644 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -1.3026 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3431 -2.7761 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -1.0035 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 2.2066 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4879 1.6708 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 3.1216 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2005 -0.1831 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 1.1784 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 0.7676 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3790 3.9004 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -0.0162 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2368 -2.0702 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0736 -1.0451 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 -0.2823 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3352 -2.9038 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3893 -3.0056 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 -2.8238 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 -3.9455 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9656 -2.3377 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6009 -0.8550 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 -3.5025 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9462 1.4833 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 3.2598 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2833 3.5486 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 -0.5770 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 1.8440 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4529 1.0909 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 4.9564 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 3.4992 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 4.3120 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 0 0 0 0
4 20 2 0 0 0 0
5 26 1 0 0 0 0
5 46 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 19 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 17 1 0 0 0 0
12 30 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 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
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[2-[5-(2-hydroxyethyl)pyridin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C19H20N2O4S/c22-9-7-14-1-4-15(20-12-14)8-10-25-16-5-2-13(3-6-16)11-17-18(23)21-19(24)26-17/h1-6,12,17,22H,7-11H2,(H,21,23,24)
4.3 InChlKey
TUXGNBJVZUQUKV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC2C(=O)NC(=O)S2)OCCC3=NC=C(C=C3)CCO
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
