Chinese Journal of Magnetic Resonance ›› 2017, Vol. 34 ›› Issue (3): 311-322.doi: 10.11938/cjmr20162521

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Assignments of 1H and 13C NMR Signals of 26 Metabolites Associated with the Shikimate Pathway

LIU Fu-fa1,2, YANG Xiao-yan1,2, HAO Fu-hua1, WANG Yu-lan1, TANG Hui-ru3   

  1. 1. CAS Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecu lar Physics, National Center for Magnetic Resonance in Wuhan(Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences), Wuhan 430071, China;
    2. University of Chinese Academy of Sciences, Beijing 100049, China;
    3. School of life Sciences, Fudan University, Shanghai 200438, China
  • Received:2016-01-22 Revised:2017-07-16 Online:2017-09-05 Published:2017-09-05

Abstract: Shikimate metabolic pathway exists in plants, microorganisms and parasites as an important route for biosynthesis of aromatic amino acids, antibiotics, plant hormones and secondary metabolites with essential physiological activities. Although the NMR data and assignments of relevant metabolites are available in the literature, these data were not easily adaptable to modern metabonomics studies, in which water and acetonitrile were frequently used as solvents. In addition, the NMR data for some of the metabolites, such as 5-hydroxyindoleacetic acid and indolelactic acid, were either incomplete or incompletely assigned, especially for the quaternary carbons. With 1H NMR and 1H-13C HMBC two-dimensional NMR, we completely assigned the 1H and 13C NMR signals of 26 metabolites associated with the shikimate pathway, including 2 non-aromatic carboxylic acids, 2 plant hormones, 3 essential aromatic amino acids, and 19 plant secondary metabolites. A databank was constructed for the 1H and 13C NMR spectra of these metabolites in D2O and acetonitrile, providing a systematic and useful data collection for phytochemistry and metabonomics studies.

Key words: NMR, shikimate pathway, metabolite assignment

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