NFDI4Chem - A Research Data Network for International Chemistry

Research data provide evidence for the validation of scientific hypotheses in most areas of science. Open access to them is the basis for true peer review of scientific results and publications. Hence, research data are at the heart of the scientific method as a whole. The value of openly sharing research data has by now been recognized by scientists, funders and politicians. Today, new research results are increasingly obtained by drawing on existing data. Many organisations such as the Research Data Alliance (RDA), the goFAIR initiative, and not least IUPAC are supporting and promoting the collection and curation of research data. One of the remaining challenges is to find matching data sets, to understand them and to reuse them for your own purpose. As a consequence, we urgently need better research data management

Conventional Oxyanionic versus Monomer-Activated Anionic Copolymerization of Ethylene Oxide with Glycidyl Ethers: Striking Differences in Reactivity Ratios

Detailed understanding of the monomer distribution in copolymers is essential to tailor their properties. For the first time, we have been able to utilize in situ ¹H NMR spectroscopy to monitor the monomer-activated anionic ring opening copolymerization (AROP) of ethylene oxide (EO) with a glycidyl ether comonomer, namely, ethoxy ethyl glycidyl ether (EEGE). We determine reactivity ratios and draw a direct comparison to conventional oxyanionic ROP. Surprisingly, the respective monomer reactivities differ strongly between the different types of AROP. Under conventional oxyanionic conditions similar monomer reactivities of EO and EEGE are observed, leading to random structures (<i>r</i>_EO = 1.05 ± 0.02, <i>r</i>_EEGE = 0.94 ± 0.02). Addition of a cation complexing agent (18-crown-6) showed no influence on the relative reactivity of EO and EEGE (<i>r</i>_EO = <i>r</i>_EEGE = 1.00 ± 0.02). In striking contrast, monomer-activated AROP produces very different monomer reactivities, affording strongly tapered copolymer structures (<i>r</i>_EO = 8.00 ± 0.16, <i>r</i>_EEGE = 0.125 ± 0.003). These results highlight the importance of understanding reactivity ratios of comonomer pairs under certain polymerization conditions, at the same time demonstrating the ability to generate both random and strongly tapered P­(EO-<i>co</i>-EEGE) polyethers by simple one-pot statistical anionic copolymerization. These observations may be generally valid for the copolymerization of EO and glycidyl ethers

Drimane Sesquiterpenoids from <i>Marasmius</i> sp. Inhibiting the Conidial Germination of Plant-Pathogenic Fungi

From the basidiomycete <i>Marasmius</i> sp., strain IBWF 96046, three new sesquiterpenoids based on the drimane skeleton were isolated and named marasmene B and marasmals B and C. In this study, their isolation, structure elucidation, and biological evaluation are described. The compounds have a pronounced inhibitory effect on the conidial germination of several plant-pathogenic fungi

Copolymerization Kinetics of Glycidol and Ethylene Oxide, Propylene Oxide, and 1,2-Butylene Oxide: From Hyperbranched to Multiarm Star Topology

Copolymerization of established epoxide monomers with glycidol (G) is a key reaction to prepare branched or hyperbranched polyethers. The kinetics of the multibranching anionic ring-opening copolymerization of glycidol (a cyclic latent AB₂ monomer) with ethylene oxide (EO), propylene oxide (PO), and 1,2-butylene oxide (BO; cyclic latent AB monomers), respectively, in dimethyl sulfoxide was studied. Online ¹H NMR spectroscopy was employed for <i>in situ</i> monitoring of the individual monomer consumption during the entire course of the statistical copolymerization. Varying the counterion, both the cesium alkoxide and potassium alkoxide initiated copolymerization were studied and compared. From the individual monomer consumption, reactivity ratios were calculated. The reactivity ratio of the alkylene oxides decreases from 0.44 to 0.11 with increasing alkyl chain length on going from EO to BO. Unexpectedly, glycidol was found to exhibit a higher reactivity ratio in each copolymerization, with reactivity ratios ranging from 2.34 (with EO) to 7.94 (copolymerization with BO). Different counterions had an impact on absolute reaction rates, however, relative monomer reactivities remained unchanged. The reactivity ratios determine both the molecular weight distribution and the topology as well as the degree of branching (DB) of the respective branched copolymers, implying a change from a hyperbranched random copolymer (glycidol/EO) to a multiarm star structure with increasing side chain length of the alkylene comonomer

Isolactarane and Sterpurane Sesquiterpenoids from the Basidiomycete <i>Phlebia uda</i>

Three new sesquiterpenoids, named udasterpurenol A, udalactarane A, and udalactarane B, as well as the known compounds hyphodontal and sterpuric acid have been isolated from the basidiomycete <i>Phlebia uda</i>. These compounds represent the first natural products described from this species. The structures were elucidated by NMR spectroscopy and mass spectrometry. Udalactaranes A and B were isolated as mixtures with their respective epimeric acetals. These mixtures inhibited the spore germination of the plant pathogenic fungus <i>Fusarium graminearum</i> at 10 and 5 μg/mL, respectively, and were active against Jurkat cells with IC₅₀ values of 101 and 42 μM, respectively

Unexpected Behavior of Enaminones: Interesting New Routes to 1,6-Naphthyridines, 2-Oxopyrrolidines and Pyrano[4,3,2-de][1,6]naphthyridines

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Sfp-Type 4′-Phosphopantetheinyl Transferase Is Indispensable for Fungal Pathogenicity[W]

In filamentous fungi, Sfp-type 4′-phosphopantetheinyl transferases (PPTases) activate enzymes involved in primary (α-aminoadipate reductase [AAR]) and secondary (polyketide synthases and nonribosomal peptide synthetases) metabolism. We cloned the PPTase gene PPT1 of the maize anthracnose fungus Colletotrichum graminicola and generated PPTase-deficient mutants (Δppt1). Δppt1 strains were auxotrophic for Lys, unable to synthesize siderophores, hypersensitive to reactive oxygen species, and unable to synthesize polyketides (PKs). A differential analysis of secondary metabolites produced by wild-type and Δppt1 strains led to the identification of six novel PKs. Infection-related morphogenesis was affected in Δppt1 strains. Rarely formed appressoria of Δppt1 strains were nonmelanized and ruptured on intact plant. The hyphae of Δppt1 strains colonized wounded maize (Zea mays) leaves but failed to generate necrotic anthracnose disease symptoms and were defective in asexual sporulation. To analyze the pleiotropic pathogenicity phenotype, we generated AAR-deficient mutants (Δaar1) and employed a melanin-deficient mutant (M1.502). Results indicated that PPT1 activates enzymes required at defined stages of infection. Melanization is required for cell wall rigidity and appressorium function, and Lys supplied by the AAR1 pathway is essential for necrotrophic development. As PPTase-deficient mutants of Magnaporthe oryzea were also nonpathogenic, we conclude that PPTases represent a novel fungal pathogenicity factor

Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices

Research data management (RDM) is needed to assist experimental advances and data collection in the chemical sciences. Many funders require RDM because experiments are often paid for by taxpayers and the resulting data should be deposited sustainably for posterity. However, paper notebooks are still common in laboratories and research data is often stored in proprietary and/or dead-end file formats without experimental context. Data must mature beyond a mere supplement to a research paper. Electronic lab notebooks (ELN) and laboratory information management systems (LIMS) allow researchers to manage data better and they simplify research and publication. Thus, an agreement is needed on minimum information standards for data handling to support structured approaches to data reporting. As digitalization becomes part of curricular teaching, future generations of digital native chemists will embrace RDM and ELN as an organic part of their research