Login / Signup

Triquinanes and Related Sesquiterpenes Revisited Computationally: Structure Corrections of Hirsutanols B and D, Hirsutenol E, Cucumin B, Antrodins C-E, Chondroterpenes A and H, Chondrosterins C and E, Dichrocephone A, and Pethybrene.

Andrei G KutateladzeDmitry M Kuznetsov
Published in: The Journal of organic chemistry (2017)
NMR data for 90+ natural sesquiterpenes possessing triquinane cores were examined with the help of a relatively fast parametric/DFT hybrid computational method, DU8+. Thirteen of these compounds, i.e., approximately 14% of the sample, required structure correction. This rate of misassignment is similar to the percentage of misassigned halogenated sesquiterpenes reported previously.
Keyphrases
  • magnetic resonance
  • electronic health record
  • molecular docking
  • density functional theory
  • big data
  • machine learning
  • mass spectrometry
  • molecular dynamics
  • molecular dynamics simulations