Quantum chemical calculation of1H and13C chemical shifts and1H-1H coupling constants in structural assignment of natural products / 国际药学研究杂志

ABSTRACT

Structure elucidation of natural products is invariably a task of primary importance for natural product chemists. Especially, the assignment of configuration for multichiral-center molecules, being one of the great challenge for natural product researchers, has received progressively increased attention. During the past decade, quantum chemical calculation of1H and13C chemical shifts and1H-1H spin-spin coupling constants (SSCC) has seen a marked increase in accuracy, affordability, and application. With the advances in theories and techniques, theoretical calculation assisting structural elucidation will undoubtedly become one of the standard tools in structure assignment for each of chemical laboratories. This mini review briefly describes their principles,advantages,and enumerates some representative structural-reassignment examples to elaborate the utility of these quantum chemical techniques in structural assignment.