Conformational Flexibility Of Musks

麝香香料代表了一类具有温暖、感官、动物和自然气味的香水，并于20世纪初被引入香水行业。在结构上，麝香气味的种类繁多，包括大环分子、多环苯衍生物、硝基芳烃和直链脂肪族化合物，因此对导致麝香气味的分子决定因素缺乏了解。此外，某些类别的麝香，如硝基麝香，已被证明是有毒的，而另一些类别，如多环麝香，则通过食物链导致生物积累和生物放大。大环麝香是可生物降解的，具有很强的嗅觉和固定性能，但其合成方法昂贵且复杂。香料行业对开发新的麝香很感兴趣，但这些分子的构象丰富，对其活性构象的了解非常有限。这个项目的目的是研究原形麝香的构象，并了解决定它们的相互作用。这对于理解气味识别，更广泛地说，对于合理设计和开发新的香味剂是必不可少的。为了实现我们的目标，我们将使用一种尖端的结构技术，宽带旋转光谱，它允许明确地识别样品中存在的不同构象，并与分子建模相结合。

Musk odorants represent a class of fragrances which exhibit a warm, sensual, animalistic and natural scent, and were introduced into the perfume industry at the beginning of 20th century. Structurally, musk odorants are remarkably diverse, including macrocyclic molecules, polycyclic benzene derivatives, nitro arenes, and linear aliphatic compounds, and therefore there is lack of knowledge of the molecular determinants that lead to musk odour. Moreover, some classes of musks such as nitro musks have been proved to be toxic, while other such as polycyclic musks resulted in bioaccumulation and biomagnification through the food chain. Macrocyclic musks, which are biodegradable and exhibit strong olfactory and fixative properties, have an expensive and complex synthesis. There is interest in the perfume industry to develop new musks, but these molecules are conformationally rich and there is very limited knowledge of their active conformations. This project aims to study the conformations of prototypical musks and gain an understanding of the interactions that determine them. This is essential for understanding odorant identification and, more broadly, for rational design and development of new odorants. To achieve our goals, we will use a cutting-edge structural technique, broadband rotational spectroscopy, which allows unambiguous identification of the different conformations present in a sample, in combination with molecular modelling.