Application of Quantum Chemical Calculation of Nuclear Magnetic Resonance Parameters in the Structure Elucidation of Natural Products

Abstract

With the continuous development of quantum chemical theories and advances in computer hardware and software, the methods for quantum chemical calculation of nuclear magnetic resonance parameters (qcc-NMR) are improved significantly in the past decade. With these methods, accurate calculated results can often be obtained at a relatively low cost. Furthermore, the methods for result analysis have been advanced from simple statistical parameters to more sophisticated procedures based on more complicated statistical methods or artificial neuron networks, etc. These advances make qcc-NMR a significant complement to traditional spectrometric methods, and more and more useful in natural product research. In this paper, the application of qcc-NMR in natural product research is reviewed. Representative researches featuring the use of qcc-NMR are highlighted.

Keywords

• quantum chemical calculation
• nuclear magnetic resonance (NMR) parameters
• natural product
• structure elucidation
• DP4 probability analysis