NMR spectra, chiral HPLC chromatograms and full protein LC-MS chromatograms and mass spectra related to carbapenems as water soluble organocatalysts

This dataset consists of Proton Nuclear Magnetic Resonance (NMR) spectroscopy, chiral high-performance liquid chromatography (HPLC) and full protein Liquid chromatography–mass spectrometry (LC-MS) data on the water-soluble carbapenem antibiotics meropenem, doripenem, and ertapenem.<br>The related study investigates the potential for sustainable catalysts in chemical transformations, specifically the secondary amine organocatalysts listed above. The study reports the potential of carbapenems functioning in aqueous environments to enable sustainable chemical transformations and allow tandem reactions with biocatalysts, like enzymes. <br>The model reaction in this study is the Michael addition of nitromethane to cinnamaldehyde, analysed by NMR spectroscopy. HPLC data are used in the related study for the determination of enantioselectivity, while LC-MS data are used to confirm protein-carbapenem complexes.<br>Wild-type Mycobacterium tuberculosis β-lactamase (BlaC) was used as the basis for cloning, expression and purification in LC-MS. See the Supporting Information of the related publication for the relevant DNA sequence.<br><br>Raw data from the above steps are provided in five <b>.zip</b> files, containing BlaC-carbapenem complexes for meropenem and doripenem, all NMR and HPLC data.<br><b>LCMS_BlaC_Meropenem.raw.zip</b><b><br></b><b>LCMS_BlaC_Doripenem.raw.zip</b><b><br></b><b>LCMS_BlaC.raw.zip</b><b> </b><b><br></b><b>NMR.zip</b><b><br></b><b>Chiral_HPLC.zip</b><br><br>Data are further structure in subdirectories according to variables such as carbapenem name, relevant buffer and pH, and organic co-solvents content. Data files are accompanied by metadata files containing experimental setups. <br>