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Article: Assignment of the absolute configuration of (-)-linarinic acid by theoretical calculation and asymmetric total synthesis

TitleAssignment of the absolute configuration of (-)-linarinic acid by theoretical calculation and asymmetric total synthesis
Authors
KeywordsArticle
Calculation
Crystallography
Density Functional Theory
Drug Synthesis
Priority Journal
Theoretical Study
Issue Date2006
PublisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/tetasy
Citation
Tetrahedron Asymmetry, 2006, v. 17 n. 2, p. 179-183 How to Cite?
AbstractThe specific rotation of (-)-linarinic acid calculated using Hartree-Fock and density functional theory on 14 representative conformers of this molecule were all negative. The most stable conformer was found to be almost identical to the crystallographic structure. These results are consistent with the assumption that (-)-linarinic acid has a (1S)-configuration. An asymmetric total synthesis with starting products chosen on the basis of the theoretical calculations was found to corroborate the theoretical assignment. On the basis of the theoretical calculations of specific rotations and a total asymmetric synthesis, the absolute configuration of the natural product (-)-linarinic acid was determined to be 1S. © 2005 Elsevier Ltd. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/91064
ISSN
2015 Impact Factor: 2.108
2015 SCImago Journal Rankings: 0.806
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorCheng, Men_HK
dc.contributor.authorLi, Qen_HK
dc.contributor.authorLin, Ben_HK
dc.contributor.authorSha, Yen_HK
dc.contributor.authorRen, Jen_HK
dc.contributor.authorHe, Yen_HK
dc.contributor.authorWang, Qen_HK
dc.contributor.authorHua, Hen_HK
dc.contributor.authorRuud, Ken_HK
dc.date.accessioned2010-09-17T10:12:30Z-
dc.date.available2010-09-17T10:12:30Z-
dc.date.issued2006en_HK
dc.identifier.citationTetrahedron Asymmetry, 2006, v. 17 n. 2, p. 179-183en_HK
dc.identifier.issn0957-4166en_HK
dc.identifier.urihttp://hdl.handle.net/10722/91064-
dc.description.abstractThe specific rotation of (-)-linarinic acid calculated using Hartree-Fock and density functional theory on 14 representative conformers of this molecule were all negative. The most stable conformer was found to be almost identical to the crystallographic structure. These results are consistent with the assumption that (-)-linarinic acid has a (1S)-configuration. An asymmetric total synthesis with starting products chosen on the basis of the theoretical calculations was found to corroborate the theoretical assignment. On the basis of the theoretical calculations of specific rotations and a total asymmetric synthesis, the absolute configuration of the natural product (-)-linarinic acid was determined to be 1S. © 2005 Elsevier Ltd. All rights reserved.en_HK
dc.languageengen_HK
dc.publisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/tetasyen_HK
dc.relation.ispartofTetrahedron Asymmetryen_HK
dc.subjectArticleen_HK
dc.subjectCalculationen_HK
dc.subjectCrystallographyen_HK
dc.subjectDensity Functional Theoryen_HK
dc.subjectDrug Synthesisen_HK
dc.subjectPriority Journalen_HK
dc.subjectTheoretical Studyen_HK
dc.titleAssignment of the absolute configuration of (-)-linarinic acid by theoretical calculation and asymmetric total synthesisen_HK
dc.typeArticleen_HK
dc.identifier.emailLin, B:blin@hku.hken_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.tetasy.2005.11.029en_HK
dc.identifier.scopuseid_2-s2.0-32444434914en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-32444434914&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume17en_HK
dc.identifier.issue2en_HK
dc.identifier.spage179en_HK
dc.identifier.epage183en_HK
dc.identifier.isiWOS:000235579500004-

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