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This involves a multistep procedure starting from molecular mechanics and ending with a large basis set density functional model to obtain accurate Boltzmann conformer weights, followed by empirically corrected density functional NMR calculations for the individual conformers. The accuracy of the protocol (average rms <4 ppm) was determined by application to ∼925 diverse natural products, the structures of which have been confirmed either by X-ray crystallography or independent synthesis. The protocol was then applied to ∼ 2275 natural products, the structures of which were elucidated mainly by NMR and MS data. Five to ten percent of the latter compounds exhibited rms errors significantly in excess of 4 ppm, suggesting possible structural or signal assignment errors. Both data sets are available from an online browser ( NMR.wavefun.com ). The procedure can be and has been fully automated and is practical using present-generation personal computers, requiring a few hours or days depending on the size of the molecule and number of accessible conformers."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1383388844346574469","@type":"Researcher","foaf:name":[{"@value":"Warren Hehre"}],"jpcoar:affiliationName":[{"@value":"Wavefunction, Inc., 18401 Von Karman Avenue, Suite 370, Irvine, California 92612-1542, United States"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388844346574466","@type":"Researcher","foaf:name":[{"@value":"Phillip Klunzinger"}],"jpcoar:affiliationName":[{"@value":"Wavefunction, Inc., 18401 Von Karman Avenue, Suite 370, Irvine, California 92612-1542, United States"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388844346574470","@type":"Researcher","foaf:name":[{"@value":"Bernard Deppmeier"}],"jpcoar:affiliationName":[{"@value":"Wavefunction, Inc., 18401 Von Karman Avenue, Suite 370, Irvine, California 92612-1542, United States"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388844346574464","@type":"Researcher","foaf:name":[{"@value":"Andy Driessen"}],"jpcoar:affiliationName":[{"@value":"Wavefunction, Inc., 18401 Von Karman Avenue, Suite 370, Irvine, California 92612-1542, United States"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388844346574467","@type":"Researcher","foaf:name":[{"@value":"Noritaka Uchida"}],"jpcoar:affiliationName":[{"@value":"Wavefunction Japan, 3-5-2, Koji-Machi, Chiyoda-Ku, Tokyo 102-0083, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388844346574465","@type":"Researcher","foaf:name":[{"@value":"Masaru Hashimoto"}],"jpcoar:affiliationName":[{"@value":"Faculty of Agriculture and Life Science, Hirosaki University, 3-Bunkyo-cho, Hirosaki 036-8561, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388844346574471","@type":"Researcher","foaf:name":[{"@value":"Eri Fukushi"}],"jpcoar:affiliationName":[{"@value":"Graduate School of Agriculture, Hokkaido University, Sapporo 060-8589, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388844346574468","@type":"Researcher","foaf:name":[{"@value":"Yusuke Takata"}],"jpcoar:affiliationName":[{"@value":"Graduate School of Agriculture, Hokkaido University, Sapporo 060-8589, Japan"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"01633864"},{"@type":"EISSN","@value":"15206025"}],"prism:publicationName":[{"@value":"Journal of Natural Products"}],"dc:publisher":[{"@value":"American Chemical Society (ACS)"}],"prism:publicationDate":"2019-07-19","prism:volume":"82","prism:number":"8","prism:startingPage":"2299","prism:endingPage":"2306"},"reviewed":"false","dc:rights":["https://doi.org/10.15223/policy-029","https://doi.org/10.15223/policy-037","https://doi.org/10.15223/policy-045"],"url":[{"@id":"https://pubs.acs.org/doi/pdf/10.1021/acs.jnatprod.9b00603"}],"createdAt":"2019-07-19","modifiedAt":"2023-04-22","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1050299207439586688","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"“Fruiting Liquid” of Mushroom-Forming Fungi, A Novel Source of Bioactive Compounds : Fruiting-Body Inducer and HIF and Axl Inhibitors"}]},{"@id":"https://cir.nii.ac.jp/crid/1050585658871492224","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Evaluation of quantum chemistry calculation methods for conformational analysis of organic molecules using A-value estimation as a benchmark test"},{"@value":"Evaluation of quantum chemistry calculation methods for conformational analysis of organic molecules using <i>A</i>-value estimation as a benchmark test"}]},{"@id":"https://cir.nii.ac.jp/crid/1360002219097142272","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Four Stereoisomers of 2-Aminomethyl-1-cyclopropanecarboxylic Acid: Synthesis and Biological Evaluation"}]},{"@id":"https://cir.nii.ac.jp/crid/1360009142848807936","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"DFT supported structural elucidations of seiridiasteriscane A, unique 15-nor-asteriscane and novel pestalotiopsin Congeners from Seiridium sp. 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