3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
2.0718 1.5661 0.6499 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 0.3744 -0.5881 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 1.6997 1.3038 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 0.8843 -1.3681 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9251 2.4937 -0.2665 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 -0.0893 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 -0.8128 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 -0.3879 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 -1.9744 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 -1.4164 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 -2.3375 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -0.8209 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 -0.1475 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 -0.3142 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 -1.1734 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 0.2543 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 -2.5697 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1893 -1.5894 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 -2.0989 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 -3.1959 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 -1.7936 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
4 5 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(prop-2-enylpentasulfanyl)prop-1-ene
4.2 InChl
InChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2
4.3 InChlKey
CPDTWYIIHJBBCB-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCSSSSSCC=C
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