Computational methods for NMR and MS for structure elucidation I: Software for basic NMR
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2020 |
| Outros Autores: | , , , , , , |
| Tipo de documento: | Capítulo de livro |
| Idioma: | eng |
| Título da fonte: | Repositório Institucional da UNESP |
| Texto Completo: | http://dx.doi.org/10.1515/9783110579352-008 http://hdl.handle.net/11449/245952 |
Resumo: | Structure elucidation is an important and sometimes time-consuming step for natural products research. This step has evolved in the past few years to a faster and more automated process due to the development of several computational programs and analytical techniques. In this paper, the topics of NMR prediction and CASE programs are addressed. Furthermore, the elucidation of natural peptides is discussed. |
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Computational methods for NMR and MS for structure elucidation I: Software for basic NMRCASEMass spectrometryNuclear magnetic resonanceStructure elucidation is an important and sometimes time-consuming step for natural products research. This step has evolved in the past few years to a faster and more automated process due to the development of several computational programs and analytical techniques. In this paper, the topics of NMR prediction and CASE programs are addressed. Furthermore, the elucidation of natural peptides is discussed.Laboratory of Medicinal and Computational Chemistry (LQMC) Centre for Research and Innovation in Biodiversity and Drug Discovery Physics Institute of São Carlos University of São Paulo (USP), Avenida João Dagnone, no 1100Nuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of organic Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni 55Scientific and Technological Bioresource Nucleus (BIOREN) Universidad de La Frontera (UFRO)Medway Metabonomics Research Group University of Greenwich (UoG)Nuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of organic Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni 55Universidade de São Paulo (USP)Universidade Estadual Paulista (UNESP)Universidad de La Frontera (UFRO)University of Greenwich (UoG)Valli, MariliaRusso, Helena Mannochio [UNESP]Pilon, Alan Cesar [UNESP]Pinto, Meri Emili Ferreira [UNESP]Dias, Nathalia B.Freire, Rafael TeixeiraCastro-Gamboa, Ian [UNESP]da Silva Bolzani, Vanderlan [UNESP]2023-07-29T12:27:42Z2023-07-29T12:27:42Z2020-02-24info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/bookPart177-203http://dx.doi.org/10.1515/9783110579352-008Volume 1: Fundamental Concepts, p. 177-203.http://hdl.handle.net/11449/24595210.1515/9783110579352-0082-s2.0-85138543450Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengVolume 1: Fundamental Conceptsinfo:eu-repo/semantics/openAccess2023-07-29T12:27:42Zoai:repositorio.unesp.br:11449/245952Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:41:30.934750Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
| dc.title.none.fl_str_mv |
Computational methods for NMR and MS for structure elucidation I: Software for basic NMR |
| title |
Computational methods for NMR and MS for structure elucidation I: Software for basic NMR |
| spellingShingle |
Computational methods for NMR and MS for structure elucidation I: Software for basic NMR Valli, Marilia CASE Mass spectrometry Nuclear magnetic resonance |
| title_short |
Computational methods for NMR and MS for structure elucidation I: Software for basic NMR |
| title_full |
Computational methods for NMR and MS for structure elucidation I: Software for basic NMR |
| title_fullStr |
Computational methods for NMR and MS for structure elucidation I: Software for basic NMR |
| title_full_unstemmed |
Computational methods for NMR and MS for structure elucidation I: Software for basic NMR |
| title_sort |
Computational methods for NMR and MS for structure elucidation I: Software for basic NMR |
| author |
Valli, Marilia |
| author_facet |
Valli, Marilia Russo, Helena Mannochio [UNESP] Pilon, Alan Cesar [UNESP] Pinto, Meri Emili Ferreira [UNESP] Dias, Nathalia B. Freire, Rafael Teixeira Castro-Gamboa, Ian [UNESP] da Silva Bolzani, Vanderlan [UNESP] |
| author_role |
author |
| author2 |
Russo, Helena Mannochio [UNESP] Pilon, Alan Cesar [UNESP] Pinto, Meri Emili Ferreira [UNESP] Dias, Nathalia B. Freire, Rafael Teixeira Castro-Gamboa, Ian [UNESP] da Silva Bolzani, Vanderlan [UNESP] |
| author2_role |
author author author author author author author |
| dc.contributor.none.fl_str_mv |
Universidade de São Paulo (USP) Universidade Estadual Paulista (UNESP) Universidad de La Frontera (UFRO) University of Greenwich (UoG) |
| dc.contributor.author.fl_str_mv |
Valli, Marilia Russo, Helena Mannochio [UNESP] Pilon, Alan Cesar [UNESP] Pinto, Meri Emili Ferreira [UNESP] Dias, Nathalia B. Freire, Rafael Teixeira Castro-Gamboa, Ian [UNESP] da Silva Bolzani, Vanderlan [UNESP] |
| dc.subject.por.fl_str_mv |
CASE Mass spectrometry Nuclear magnetic resonance |
| topic |
CASE Mass spectrometry Nuclear magnetic resonance |
| description |
Structure elucidation is an important and sometimes time-consuming step for natural products research. This step has evolved in the past few years to a faster and more automated process due to the development of several computational programs and analytical techniques. In this paper, the topics of NMR prediction and CASE programs are addressed. Furthermore, the elucidation of natural peptides is discussed. |
| publishDate |
2020 |
| dc.date.none.fl_str_mv |
2020-02-24 2023-07-29T12:27:42Z 2023-07-29T12:27:42Z |
| dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
| dc.type.driver.fl_str_mv |
info:eu-repo/semantics/bookPart |
| format |
bookPart |
| status_str |
publishedVersion |
| dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1515/9783110579352-008 Volume 1: Fundamental Concepts, p. 177-203. http://hdl.handle.net/11449/245952 10.1515/9783110579352-008 2-s2.0-85138543450 |
| url |
http://dx.doi.org/10.1515/9783110579352-008 http://hdl.handle.net/11449/245952 |
| identifier_str_mv |
Volume 1: Fundamental Concepts, p. 177-203. 10.1515/9783110579352-008 2-s2.0-85138543450 |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
Volume 1: Fundamental Concepts |
| dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
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openAccess |
| dc.format.none.fl_str_mv |
177-203 |
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Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
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Universidade Estadual Paulista (UNESP) |
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UNESP |
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UNESP |
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Repositório Institucional da UNESP |
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Repositório Institucional da UNESP |
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Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
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1808129347134947328 |