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Determination of the 18‐α/18‐β configuration of pentacyclic triterpenes. A multivariate data‐analytical approach
Author(s) -
Grahn Hans,
Masino Charles J.,
Nordén Bo,
Edlund Ulf
Publication year - 1988
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.1260261212
Subject(s) - chemistry , multivariate statistics , substituent , principal component analysis , terpene , multivariate analysis , biological system , computational chemistry , stereochemistry , statistics , mathematics , biology
It is shown that by using a multivariate statistical approach the analysis of the 13 C chemical shifts of variously substituted 18‐α/18‐β pentacyclic triterpenes can be significantly simplified. By examination of the components that result from a principal components data analysis, it is possible to separate configurational information from substituent induced changes. New structures can be predicted from the obtained model. The present approach minimizes the risk from incorrect assignments, or other errors, which are associated with large data tables.