NMReDATA, a standard to report the NMR assignment and parameters of organic compounds

The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link. Open access articleEven though NMR has found countless applications in the field of small molecule characterization, there is no standard file for the NMR data relevant to structure characterization of small molecules. A file format is introduced to associate the NMR parameters extracted from 1D and 2D spectra of organic compounds to the assigned chemical structure. These NMR parameters, which we shall call NMReDATA, include chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times and diffusion rates. The file format is an extension of the existing SDF (Structure Data Format), which is compatible with the commonly used MOL format. The association of an NMReDATA file with the raw and spectral data from which it originates constitutes an NMR record. This format is easily readable by humans and computers and provides a simple and efficient way for disseminating results of structural chemistry investigations, automating the verification of published result, and for assisting the constitution of highly needed open-source structural databases

Synthesis of new 3-(1-ethylsulfanyl-2-perfluoroalkyl)-5-hydroxy-5-methyl (or 5-phenyl)-1,5-dihydro-pyrrol-2-ones starting from gamma-keto thioesters and amines

gamma-Keto thioesters were easily transformed into alpha,beta-unsaturated lactams using a two-step process (via furans) or by a one-pot reaction. This methodology is general and efficient leading to a varied substitution pattern. The structures of all new heterocycles were assigned using 2D NMR experiments, computer-assisted elucidation, and X-ray diffraction analyses

Synthesis of new 4-(1-ethylthio-2,2,2-trifluoroethyl)-6-methylpyridazin-3(2H)-ones starting from S-ethyl 4-oxo-2-(pentafluoroethyl) pentanethiolate and hydrazines

The paper presents a one-pot conversion of gamma-keto-alpha-pentafluoroethyl thioester into new pyridazin-3-ones and alpha,beta-unsaturated lactams. The structures of all new compounds were ascribed using 1D (F-19, H-1, C-13) and 2D (H-1-N-15) NMR data, and X-ray diffraction analysis. Two possible competitive reaction mechanisms for the synthesis of pyridazin-3-ones and lactams are presented. (C) 2005 Elsevier B.V. All rights reserved

Anti-Cancer Activity of Resveratrol and Derivatives Produced by Grapevine Cell Suspensions in a 14 L Stirred Boireactor

International audienc

Genetic and biochemical evidence for the involvement of alpha-1,4 glucanotransferases in amylopectin synthesis

We describe a novel mutation in the Chlamydomonas reinhardtii STA11 gene, which results in significantly reduced granular starch deposition and major modifications in amylopectin structure and granule shape. This defect simultaneously leads to the accumulation of linear malto-oligosaccharides. The sta11-1 mutation causes the absence of an alpha-1,4 glucanotransferase known as disproportionating enzyme (D-enzyme). D-enzyme activity was found to be correlated with the amount of wild-type allele doses in gene dosage experiments. All other enzymes involved in starch biosynthesis, including ADP-glucose pyrophosphorylase, debranching enzymes, soluble and granule-bound starch synthases, branching enzymes, phosphorylases, alpha-glucosidases (maltases), and amylases, were unaffected by the mutation. These data indicate that the D-enzyme is required for normal starch granule biogenesis in the monocellular alga C. reinhardtii