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http://hdl.handle.net/10261/213239
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Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Domínguez, Humberto J. | es_ES |
dc.contributor.author | Crespín, Guillermo D. | es_ES |
dc.contributor.author | Santiago-Benítez, Adrián J. | es_ES |
dc.contributor.author | Gavín, José A. | es_ES |
dc.contributor.author | Norte, Manuel | es_ES |
dc.contributor.author | Fernandez, Jose Javier | es_ES |
dc.contributor.author | Hernández Daranas, Antonio | es_ES |
dc.date.accessioned | 2020-06-03T13:40:51Z | - |
dc.date.available | 2020-06-03T13:40:51Z | - |
dc.date.issued | 2014-01-07 | - |
dc.identifier.citation | Marine Drugs 12(1): 176-192 (2014) | es_ES |
dc.identifier.issn | 1660-3397 | - |
dc.identifier.uri | http://hdl.handle.net/10261/213239 | - |
dc.description.abstract | Marine organisms are an increasingly important source of novel metabolites, some of which have already inspired or become new drugs. In addition, many of these molecules show a high degree of novelty from a structural and/or pharmacological point of view. Structure determination is generally achieved by the use of a variety of spectroscopic methods, among which NMR (nuclear magnetic resonance) plays a major role and determination of the stereochemical relationships within every new molecule is generally the most challenging part in structural determination. In this communication, we have chosen okadaic acid as a model compound to perform a computational chemistry study to predict 1H and 13C NMR chemical shifts. The effect of two different solvents and conformation on the ability of DFT (density functional theory) calculations to predict the correct stereoisomer has been studied | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Molecular Diversity Preservation International | es_ES |
dc.relation.isversionof | Publisher's version | es_ES |
dc.rights | openAccess | es_ES |
dc.subject | Quantum mechanical calculations | es_ES |
dc.subject | Nuclear magnetic resonance | es_ES |
dc.subject | Chemical shifts | es_ES |
dc.subject | Marine toxin | es_ES |
dc.subject | Structure determination | es_ES |
dc.subject | Stereochemistry | es_ES |
dc.title | Stereochemistry of Complex Marine Natural Products by Quantum Mechanical Calculations of NMR Chemical Shifts: Solvent and Conformational Effects on Okadaic Acid | es_ES |
dc.type | artículo | es_ES |
dc.identifier.doi | 10.3390/md12010176 | - |
dc.description.peerreviewed | Peer reviewed | es_ES |
dc.relation.publisherversion | https://doi.org/10.3390/md12010176 | es_ES |
dc.identifier.e-issn | 1660-3397 | - |
dc.rights.license | https://creativecommons.org/licenses/by/4.0/ | es_ES |
dc.contributor.funder | Ministerio de Asuntos Económicos y Transformación Digital (España) | es_ES |
dc.contributor.funder | CSIC - Instituto Español de Oceanografía (IEO) | es_ES |
dc.relation.csic | No | es_ES |
oprm.item.hasRevision | no ko 0 false | * |
dc.identifier.funder | http://dx.doi.org/10.13039/501100011034 | es_ES |
dc.identifier.pmid | 24402177 | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.cerifentitytype | Publications | - |
item.openairetype | artículo | - |
item.languageiso639-1 | en | - |
item.grantfulltext | open | - |
Aparece en las colecciones: | (IPNA) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
Marine Drugs 12 1 176.pdf | Artículo principal | 1,39 MB | Adobe PDF | Visualizar/Abrir |
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