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Assignment of absolute configuration of 8α‐hydroxy‐13‐hydroperoxylabd‐14,17‐dien‐19,16;23,6α‐diolide by computed NMR chemical shifts
Author(s) -
Amini Saeed K.
Publication year - 2013
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.3948
Subject(s) - chemistry , chemical shift , ab initio , absolute configuration , computational chemistry , carbon 13 nmr , stereochemistry , organic chemistry
Unassigned configurations of 8α‐hydroxy‐13‐hydroperoxylabd‐14,17‐dien‐19,16;23,6α‐diolide, extracted from Iranian salvia, in the C13 and C16 were assigned as S and R , respectively. Extensive ab initio calculations followed by chemical shift predictions were employed in this assignment. Predicted chemical shifts were correlated to experimental ones in order to find the correct configuration, shown here. Copyright © 2013 John Wiley & Sons, Ltd.