Stereochemical determination of NMR chemical shifts in marine terpenoids, antheliol and sangiangol B, using DFT calculations.

Novriyandi Hanif Fabians Faisal Dinelsa Henny Dwi Yanti Anggia Murni Junichi Tanaka

Published in: Natural product research (2022)

Stereochemical determination of the flexible trinor-guaiane sesquiterpenoid, antheliol ( 1a ) and the flexible diterpenoid, sangiangol B ( 2a ), isolated from a marine soft coral, Anthelia sp., was supported by quantum chemical calculations of NMR chemical shifts at DFT levels. The relative configuration of antheliol is now revealed, as 1 S* , 4 S* , 7 S* , 10 R* as in 1b , whereas sangiangol B ( 2c ) has complete stereochemistry as 1 S* , 7 R* , 8 R* , 10 R* , 11 R* , 12 S* .

Keyphrases

density functional theory
molecular dynamics
solid state
magnetic resonance
high resolution
molecular dynamics simulations
solid phase extraction
molecular docking
monte carlo
single cell
quantum dots
simultaneous determination
liquid chromatography