Small molecule analysis

Analysis of small molecules is performed at all sites in the SwedNMR network but are a main focus in term of user support in Gothenburg, Umeå and Uppsala. Small molecule analysis covers a wide array of applications, from structure determination of natural products, dynamics, fragment-based screening (FBS) and other interaction studies between small and large molecules. We support users from both academia and industry and welcome projects in all small molecule applications.

University of Gothenburg

The Swedish NMR Centre at the University of Gothenburg has setups for acquisition of 1H, 13C, 15N, 31P and 19F spectra for organic molecules using cryogenically cooled probes (at 600 - 900 MHz) with great sensitivity, with one instrument specifically dedicated to 13C-detected experiments. We also have a BBO probe at 600 MHz for non-routine nuclei (e.g. 11B).

We perform structure elucidations, diffusion measurements and analysis, fragment based screens by NMR, interaction studies and methods development, including multiple solvent suppression and the use of non-uniform sampling.

Open

Contact person: Zoltan Takacs

E-mail: zoltan.takacs@gu.se

For more information: SNC GU Small molecule NMR

Zoltan Takacs

Umeå University

At Umeå University, one of our focus areas is fragment-based screening (FBS) using a 600 MHz spectrometer with a cooled SampleJet and liquid handling systems for sample preparation. Two different fragment libraries are available in-house, one general purpose library consisting of 800 fragments and a smaller, fluorinated library consisting of 460 fragments. We also have experience with general protein-ligand interaction studies, non-standard nuclei in both solution- and solid-state, and structure determination of small organic molecules and peptides. We also have a unique setup for deuerium isotopomer studies with a 2H-observe DUX cryo-probe.

Open

Mattias Hedenström

Contact person: Mattias Hedenström

E-mail: mattias.hedenstrom@umu.se

For more information: NMR Core facility

Uppsala University

The NMR center at Uppsala University is equipped with two Bruker Avance Neo spectrometers (500 and 600 MHz) equipped with TXO and TCI cryo-probes, and two Varian MR400-DD2 spectrometers using OneNMR probes (broadband).

In addition to routine ¹H, ¹³C, ³¹P, ¹⁵N, and ¹⁹F NMR experiments, spectra involving uncommon heteronuclei, for example, ¹¹B, ⁷Li, ²³Na, and ²⁹Si NMR can be acquired. Besides standard bio- and small molecule NMR experiments, our equipment allows for variable temperature (-40 ºC to 80 ºC for 500 and 600 MHz and -80 ºC to 130 ºC for 400 MHz) studies. We have expertise in structure elucidation, natural product and peptide NMR, diffusion, interaction studies, paramagnetic NMR, etc.

Contact person: Ruisheng Xiong

E-mail: nmruppsala@kemi.uu.se

For more information: NMR Uppsala - Nuclear Magnetic Resonance Center Uppsala

Project applications and costs

Project application page