Dpto. de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco UPV/EHU, Leioa, Spain.
Phys Chem Chem Phys. 2012 Apr 7;14(13):4398-409. doi: 10.1039/c2cp23583h. Epub 2012 Feb 22.
Propofol (2,6-diisopropylphenol) is a broadly used general anesthetic. By combining spectroscopic techniques such as 1- and 2-color REMPI, UV/UV hole burning, infrared ion-dip spectroscopy (IRIDS) obtained under cooled and isolated conditions with high-level ab initio calculations, detailed information on the molecular structure of propofol and on its interactions with water can be obtained. Four isomers are found for the bare propofol, while only three are detected for the monohydrated species and two for propofol·(H(2)O)(2). The isopropyl groups do not completely block the OH solvation site, but reduce considerably the strength of the hydrogen bonds between propofol and water. Such results may explain the high mobility of propofol in the GABA(A) active site, where it cannot form a strong hydrogen bond with the tyrosine residue.
异丙酚（2,6-二异丙基苯酚）是一种广泛使用的全身麻醉剂。通过结合光谱技术，如 1 色和 2 色 REMPI、UV/UV 光穴烧蚀、在冷却和隔离条件下获得的红外离子陷光谱（IRIDS）以及高级从头计算，我们可以获得关于异丙酚的分子结构及其与水相互作用的详细信息。裸异丙酚有四个异构体，而一水合物种只有三个，异丙酚·（H(2)O）(2)只有两个。异丙基基团并没有完全阻止 OH 溶剂化位点，但大大降低了异丙酚和水之间氢键的强度。这些结果可能解释了异丙酚在 GABA(A)活性位点中的高迁移率，在该位点中它不能与酪氨酸残基形成强氢键。
