论文标题
使用1H-15N HMBC暴露2D NMR光谱中小柔性分子的隐藏替代构象
Exposing Hidden Alternative Conformations of Small Flexible Molecules in 2D NMR Spectroscopy Using 1H-15N HMBC
论文作者
论文摘要
二维1H-15N HMBC NMR光谱在氯仿中溶解的众所周知的抗惊厥药 - 肉骨疗法，记录在NMR光谱仪上，并从量子化学计算中获得，证明饱和溶液中隐藏构象异构体的存在。环电流的影响较弱，用于溶解在饱和溶液中的卡马西平的隐藏构象，这为发现隐藏构型提供了一种简单的方法。在三种不同的溶剂中发现了隐藏的构象体：二甲基磺代，氯仿和二氯甲烷。
Two-dimensional 1H-15N HMBC NMR spectra of a well-known anticonvulsant-carbamazepine-dissolved in chloroform, recorded on an NMR spectrometer and obtained from quantum-chemical calculations prove the existence of hidden conformers in saturated solutions. A weaker influence of ring currents was revealed for the hidden conformation of carbamazepine dissolved in saturated solution, which provides a simple approach for discovering hidden conformations. Hidden conformers were found in three different solvents: dimethyl sulfoxide, chloroform, and dichloromethane.
