Title of article
Calculated NMR as a tool for structural elucidation of jungianol and mutisianthol
Author/Authors
Gil V.J. da Silva، نويسنده , , ?lvaro Cunha Neto، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2005
Pages
5
From page
7763
To page
7767
Abstract
Theoretical methods were used for the correct structure assignments of the natural products jungianol and mutisianthol. A three stage protocol for the calculation was used: a conformational search using molecular mechanics (MM3), a DFT (B3LYP) structure optimization and ab initio (HF/GIAO) or DFT (B3LYP/GIAO) calculation of magnetic properties.
Keywords
GIAO , sesquiterpene , Chemical shift calculation , NMR , Structural elucidation
Journal title
Tetrahedron
Serial Year
2005
Journal title
Tetrahedron
Record number
1088995
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