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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.4264
|2 doi
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|a pubmed25n0831.xml
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|a eng
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1 |
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|a Grimmer, Craig D
|e verfasserin
|4 aut
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|a Conformational analysis
|b ³JHCOC and ³JHCCC Karplus relationships for methylene ¹H nuclei
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 28.09.2015
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|a Date Revised 23.07.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2015 John Wiley & Sons, Ltd.
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|a NAMFIS (NMR Analysis of Molecular Flexibility In Solution) was applied to 1-[2-(benzyloxy)phenyl]ethanone using quantitative (1)H-(1)H NOE distances and (3)J proton-carbon coupling constant (CC) restraints for averaged methylene proton (3)J(HCOC) and (3)J(HCCC) pathways H2-(3)J-X imposed by density functional theory-generated Karplus relationships. Comparison of the NOE-only versus the NOE + CC conformational selections illustrates that the experimentally measured average (3)J coupling constants of methylene protons can be used for solution conformational analysis, potentially valuable in the study of small-molecule drugs and natural products which lack the typically studied H1-(3)J-X Karplus relationships
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|a Journal Article
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|a 13C
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|a 1H
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|a DFT
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|a Karplus
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| 650 |
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|a NMR
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| 650 |
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|a conformational analysis
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1 |
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|a Slabber, Cathryn A
|e verfasserin
|4 aut
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 53(2015), 8 vom: 25. Aug., Seite 590-5
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnas
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| 773 |
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|g volume:53
|g year:2015
|g number:8
|g day:25
|g month:08
|g pages:590-5
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|u http://dx.doi.org/10.1002/mrc.4264
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