3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-2.7748 0.2557 0.1907 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 -1.3924 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 0.7704 0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 0.5278 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 -0.5423 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 0.1386 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -0.8537 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 -0.1754 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -1.2395 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5135 2.1307 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0782 -0.2397 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 3.0235 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 -1.2894 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1202 -1.1143 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 1.4530 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -1.4775 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5017 -0.2040 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 0.9525 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -0.7379 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 -1.6671 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 0.0238 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 0.7409 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -0.5143 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 -1.3896 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 -2.1960 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 2.1331 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2549 2.5455 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2608 3.1123 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 2.6390 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 4.0288 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 -1.5995 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 -2.0719 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4400 -0.8291 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4747 -0.3554 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6186 -2.0567 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 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
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-ethyl N-cyclohexyl-N-ethylcarbamothioate
4.2 InChl
InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
4.3 InChlKey
DFCAFRGABIXSDS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1CCCCC1)C(=O)SCC
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
