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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.2475
|2 doi
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|a pubmed24n0632.xml
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|a (DE-627)NLM189688033
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|a (NLM)19569076
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Cort, John R
|e verfasserin
|4 aut
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|a (1)H and (13)C NMR chemical shift assignments and conformational analysis for the two diastereomers of the vitamin K epoxide reductase inhibitor brodifacoum
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|c 2009
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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
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|2 rdacarrier
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|a Date Completed 26.01.2010
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|a Date Revised 25.11.2016
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright (c) 2009 John Wiley & Sons, Ltd.
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|a Proton and (13)C NMR chemical shifts and (1)H-(1)H scalar couplings for the two diastereomers of the potent vitamin K epoxide reductase (VKOR) inhibitor brodifacoum have been determined at 293 K from acetone solutions containing both diastereomers. To facilitate difficult assignments, homo- and heteronuclear correlation spectra were acquired at 750 and 900 MHz over 268-303 K temperature range. Conformations of both diastereomers inferred from the scalar couplings and 1-D NOE measurements reveal that one diastereomer (SS/RR) adopts a strained geometry in the cyclohexene ring system of the tetralin group. The NMR spectra also show evidence of line broadening due to conformational exchange at room temperature for the SR/RS diastereomer. These assignments and conformational analyses may be useful in studies of biomolecular interactions of brodifacoum with target proteins such as VKOR and in source determination of brodifacoum
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|a Journal Article
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a 4-Hydroxycoumarins
|2 NLM
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| 650 |
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|a Carbon Isotopes
|2 NLM
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| 650 |
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|a Enzyme Inhibitors
|2 NLM
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| 650 |
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|a Protons
|2 NLM
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| 650 |
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|a bromfenacoum
|2 NLM
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|a A25P3CP5S7
|2 NLM
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|a Mixed Function Oxygenases
|2 NLM
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|a EC 1.-
|2 NLM
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|a Vitamin K Epoxide Reductases
|2 NLM
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|a EC 1.17.4.4
|2 NLM
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| 700 |
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|a Cho, Herman
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 47(2009), 10 vom: 05. Okt., Seite 897-901
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:47
|g year:2009
|g number:10
|g day:05
|g month:10
|g pages:897-901
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|u http://dx.doi.org/10.1002/mrc.2475
|3 Volltext
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