Structure determination of butylone as a new psychoactivesubstance using chiroptical and vibrational spectroscopies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F18%3A43916406" target="_blank" >RIV/60461373:22310/18:43916406 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22330/18:43916406 RIV/60461373:22340/18:43916406 RIV/60461373:22810/18:43916406
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/epdf/10.1002/chir.22825" target="_blank" >https://onlinelibrary.wiley.com/doi/epdf/10.1002/chir.22825</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chir.22825" target="_blank" >10.1002/chir.22825</a>
Alternative languages
Result language
angličtina
Original language name
Structure determination of butylone as a new psychoactivesubstance using chiroptical and vibrational spectroscopies
Original language description
Recently, there has been a worldwide substantial increase in the consumptionof new psychoactive substances (NPS), compounds that mimic the structureof illicit drugs, such as amphetamines or ecstasy. The producers try to avoidthe law by a slight modification of illicit structures, thereby developing dozensof temporarily legal NPS every year. The current trends in the detection andmonitoring of such substances demand a fast and reliable analysis. Molecularspectroscopy represents a highly effective tool for the identification of NPSand chiroptical methods can provide further information on their 3D structure,which is the key for the determination of their biological activity. We presentthe first systematic study of NPS, specifically butylone, combining chiropticaland vibrational spectroscopies withab initiocalculations. According to densityfunctional theory calculations, 6 stable lowest energy conformers of butylonewere found and their molecular structure was described. For each conformer,the relative abundance based on the Boltzmann distribution was estimated,their population weighted spectra predicted and compared to the experimentalresults. Very good agreement between the experimental and the simulatedspectra was achieved, which allowed not only the assignment of the absoluteconfiguration, but also a precise description of the molecular structure.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
<a href="/en/project/LO1601" target="_blank" >LO1601: Prague University Analytical Centre II and III - NPU 2015-2020</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chirality
ISSN
0899-0042
e-ISSN
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Volume of the periodical
30
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
548-559
UT code for WoS article
000430466200004
EID of the result in the Scopus database
2-s2.0-85041713108