Determination of the three-dimensional structure of anemoside A3 in solution by NMR and molecular simulation

Qian Li, Yan Hong Shi, Yong Guang Gao, Wen Cai Ye, Xin Sheng Yao

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Aim: To determine the 3D structure of anemoside A3 (3β,23-dihydroxyl-lup-20(29)-en-28-oic acid-3-O-α-L-rhanmopyranosyl(1→2) -α-L-arabinopyranoside) in the solution. Methods: A series of 1D and 2D NMR spectra of anemoside A3 we re recorded. Program Hyperchem 7.0 was used for constrained molecular simulation with constraints derived from NMR data. Results: All the proton and carbon signals were assigned. The calculation yielded a group of well-defined global minimum solution conformations. Conclusion: The results could be used for the study of structure-activity relationships of triterpenoid glycosides.

Original languageEnglish (US)
Pages (from-to)123-126
Number of pages4
JournalJournal of China Pharmaceutical University
Issue number2
StatePublished - Apr 1 2006
Externally publishedYes


  • Anemoside A
  • Molecular simulation
  • NMR
  • Three-dimensional structure
  • Triterpenoid glycoside


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