Computer-aided structure elucidation of neolignans

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dc.contributor.authorCostantin M.B.
dc.contributor.authorFerreira M.J.P.
dc.contributor.authorRodrigues G.V.
dc.contributor.authorEmerenciano V.P.
dc.date.accessioned2024-03-13T01:33:01Z
dc.date.available2024-03-13T01:33:01Z
dc.date.issued2010
dc.description.abstractThis paper describes a new module of the expert system SISTEMAT used for the prediction of the skeletons of neolignans by 13C NMR, 1H NMR and botanical data obtained from the literature. SISTEMAT is composed of MACRONO, SISCONST, C13MACH, H1MACH and SISOCBOT programs, each analyzing data of the neolignan in question to predict the carbon skeleton of the compound. From these results, the global probability is computed and the most probable skeleton predicted. SISTEMAT predicted the skeletons of 75% of the 20 neolignans tested, in a rapid and simple procedure demonstrating its advantage for the structural elucidation of new compounds.
dc.description.firstpage755
dc.description.issuenumber5
dc.description.lastpage762
dc.description.volume5
dc.identifier.doi10.1177/1934578x1000500516
dc.identifier.issn1555-9475
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/37267
dc.relation.ispartofNatural Product Communications
dc.rightsAcesso Aberto
dc.subject.otherlanguageComputer-aided analysis
dc.subject.otherlanguageNeolignans
dc.subject.otherlanguageNMR
dc.subject.otherlanguageSISTEMAT
dc.titleComputer-aided structure elucidation of neolignans
dc.typeArtigo
local.scopus.citations2
local.scopus.eid2-s2.0-77954133067
local.scopus.updated2024-05-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=77954133067&origin=inward
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