3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
3.5887 1.7308 0.0129 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 -2.0403 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8145 0.2525 0.3572 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 0.0466 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9796 0.0811 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5600 0.0176 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 0.1948 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 0.0487 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 0.1681 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0658 -0.0748 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2206 -0.0115 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 -0.8640 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7785 -0.4399 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8987 0.8903 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0821 -0.8287 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 0.9271 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 -0.8275 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.9292 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 0.8732 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -0.8863 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 1.1221 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 -0.6281 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6028 -0.7731 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6793 0.9841 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 -0.7687 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 0.9882 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1129 -1.0220 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1764 0.7323 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1753 -0.1024 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2214 0.9393 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1571 -0.8242 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4852 -1.1403 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 1.4163 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-octyl-1,2-thiazol-3-one
4.2 InChl
InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
4.3 InChlKey
JPMIIZHYYWMHDT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCN1C(=O)C=CS1
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
