Predicting NMR spectra by computational methods: structure revision of hexacyclinol.

Predicting NMR spectra by computational methods: structure revision of hexacyclinol. Research Abstract Details 

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Predicting NMR spectra by computational methods: structure revision of hexacyclinol. Abstract Text:

Scott D Rychnovsky,

[structure: see text] The structure of the natural product hexacyclinol was reassigned from endoperoxide 1 to the diepoxide 7 on the basis of calculated (13)C chemical shift data using HF/3-21G geometries and mPW1PW91/6-31G(d,p) GIAO NMR predictions. These predictions correlate very well with experimental data for three other highly oxygenated natural products, elisapterosin B, maoecrystal V, and elisabethin A. Hexacyclinol is proposed to arise from acid-catalyzed rearrangement of panepophenanthrin in the presence of methanol.

Predicting NMR spectra by computational methods: structure revision of hexacyclinol. Publishing Authors By Initials

SD Rychnovsky,

For similar polycyclic compounds research abstracts see: polycyclic compounds research

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Predicting NMR spectra by computational methods: structure revision of hexacyclinol. Journal Published:

PUBLICATION TYPE: Research Support, N.I.H., Extr

Journal: Organic letters

VOLUME: 8

Page Numbers: 2895-8

Journal Abbreviation: Org. Lett.

ISSN: 1523-7060

DAY: 22

MONTH: Jun

YEAR: 2006

Predicting NMR spectra by computational methods: structure revision of hexacyclinol. Information

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LANGUAGE: eng

NlmUniqueID: 100890393

Predicting NMR spectra by computational methods: structure revision of hexacyclinol. Keywords Mesh Terms:

KEYWORDS: Polycyclic Compounds

MESH TERMS: chemistry

Chemical & Substance for Abstract: Predicting NMR spectra by computational methods: structure revision of hexacyclinol. Information

Substance Name: hexacyclinol

Registry Number: 0

Grant and Affiliation Information for Predicting NMR spectra by computational methods: structure revision of hexacyclinol.

AFFILIATION: Department of Chemistry, 1102 Natural Sciences II, University of California-Irvine, 92697-2025, USA. srychnov@uci.edu

Country: United States

AGENCY: United States NIGMS

GRANT: GM-43854

ACRONYM: GM

MEDLINETA: Org Lett

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