3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.6075 1.5008 0.0684 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 -2.1307 1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 2.1304 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1604 -1.5621 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 0.3439 -0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0565 -0.0049 -0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 2.1598 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -1.0172 -0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0370 0.5162 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 -1.5992 -0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1150 -0.6460 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7716 0.6450 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 -0.9279 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5217 1.3000 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 0.8637 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 0.8187 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 0.3839 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 -0.9013 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7086 0.1852 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 -2.1459 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1685 -0.3369 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4688 0.4244 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 -2.4524 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 -0.4035 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9684 -1.1223 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6087 0.4246 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6159 1.3411 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -0.7323 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -1.6182 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 2.1739 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 1.6597 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4954 -2.5760 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 -2.1629 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 -3.0250 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3620 -2.2486 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2156 1.5162 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5001 1.1779 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5558 0.9144 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3087 -0.2629 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 21 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 15 1 0 0 0 0
6 16 2 0 0 0 0
7 15 2 0 0 0 0
8 18 1 0 0 0 0
8 19 2 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 20 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[3-(3-hydroxypiperidin-1-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C13H17N5O3S/c1-7-10(22-13(14-7)15-8(2)19)11-16-12(17-21-11)18-5-3-4-9(20)6-18/h9,20H,3-6H2,1-2H3,(H,14,15,19)
4.3 InChlKey
WFQFHKQIDOCQTL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC(=O)C)C2=NC(=NO2)N3CCCC(C3)O
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
