龙涎香类化合物中基团的空间可接近性与其香气的关系

Relationship Between Steric Accessibilities of Functional Groups in Ambergrisoid Compounds and Their Aroma

摘要: 为了解龙涎香类化合物结构与其香气的关系,采用量子化学方法计算了28种有、无龙涎香气的十氢萘型和非十氢萘型化合物的氧原子的空间可接近性(SAO)和甲基基团的空间可接近性(SAM)参数,并探讨了这些化合物的SAO和SAM与龙涎香香气的关系。结果发现:①有龙涎香气化合物的SAO均大于7Å²,无龙涎香气化合物的SAO均小于7Å²;②有龙涎香气的十氢萘型化合物中2个环己烷环之间的SAM均大于26Å²,无龙涎香香气的SAM都小于26Å²。

Abstract: In order to investigate the relationship between molecular structures of ambergrisoid compounds and their aroma,the parameters of steric accessibility of oxygen atom(SAO) and methyl functional group(SAM) for 28 decalin-type and non-decalin-type compounds with or without ambergris aroma were calculated with quantum chemistry,and the relationship between the two parameters and ambergris aroma was discussed.The results showed that:1) The SAOs of compounds with ambergris aroma were more than 7Å²,while those of compounds without the aroma were less than 7Å².2) The SAMs of methyl groups between the two cyclohexane cycles in all decalin-type compounds with active ambergris aroma were more than 26Å²,while the SAMs of compounds without ambergris aroma were less than 26Å².