Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Juuso Lehtivarjo"'
Publikováno v:
Zeitschrift für Naturforschung B. 70:441-454
Selected dialkyl azulenedicarboxylates were prepared by carbo-bromination of alkyl azulenemonocarboxylates and subsequent alcoholysis or by alkoxycarbonylcarbene insertion of ethyl indane-2-carboxylate. The electrochemical behavior of the diesters wa
Autor:
James B. McAlpine, Matthias Niemitz, Shao-Nong Chen, Lucas R. Chadwick, Shunyan Mo, Tanja Gödecke, Jonathan Bisson, Aleksej Krunic, David C. Lankin, Taichi Inui, Juuso Lehtivarjo, Jimmy Orjala, Guido F. Pauli, Birgit U. Jaki, José G. Napolitano, Ryan J. Case, Samuli-Petrus Korhonen
Publikováno v:
Journal of Natural Products
The present study demonstrates the importance of adequate precision when reporting the δ and J parameters of frequency domain (1)H NMR (HNMR) data. Using a variety of structural classes (terpenoids, phenolics, alkaloids) from different taxa (plants,
Publikováno v:
Zeitschrift für Naturforschung B. 69:466-480
Five regio-isomeric alkyl azulenecarboxylates were prepared. Additional substituents such as tertbutyl groups or deuterium were introduced in certain positions of the azulene skeleton in order to facilitate the assignment of the proton hyperfine stru
Publikováno v:
Journal of Chemical Information and Modeling. 54:810-817
A data driven approach for small molecule J-coupling prediction is presented. The method is targeted for use as part of an automatic spectrum analysis, therefore emphasizing prediction coverage, maintainability, and speed in the design. The database
Autor:
Pekka Poutiainen, Pasi Soininen, Juuso Lehtivarjo, Pekka Laatikainen, Mika Tiainen, Olli Jääskeläinen, Reino Laatikainen, Tommi Hassinen, Samuli-Petrus Korhonen, Tuulia Tynkkynen, Topi K. Väisänen, Henri Martonen, Juha Jungman, Janne Weisell, Matthias Niemitz, Kari Tuppurainen
Publikováno v:
Journal of Chemical Information and Modeling. 54(2):419-430
A fast 3D/4D structure-sensitive procedure was developed and assessed for the chemical shift prediction of protons bonded to sp3carbons, which poses the maybe greatest challenge in the NMR spectral parameter prediction. The LPNC (Linear Prediction wi
Publikováno v:
Journal of Biomolecular NMR. 52:257-267
While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic i
Publikováno v:
Journal of biomolecular NMR. 45(4)
A 4D approach for protein 1H chemical shift prediction was explored. The 4th dimension is the molecular flexibility, mapped using molecular dynamics simulations. The chemical shifts were predicted with a principal component model based on atom coordi