2,6-Dimethylheptyl sulfate (1) and 6-methyloctyl sulfate (3) were isolated from Daphnia pulex as the Daphnia kairomones that induced morphological defense of a freshwater phytoplankton Scenedesmus gutwinskii var. heterospina (NIES-802). The absolute stereochemistry at C2 of 1 was determined by (1)H-NMR analysis of the (R)-MTPA ester of alcohol 2. The absolute configuration at C6 of 3 was determined by Ohrui's method applied to alcohol 4.
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http://dx.doi.org/10.1248/cpb.54.271 | DOI Listing |
Predicting reaction barriers for arbitrary configurations based on only a limited set of density functional theory (DFT) calculations would render the design of catalysts or the simulation of reactions within complex materials highly efficient. We here propose Gaussian process regression (GPR) as a method of choice if DFT calculations are limited to hundreds or thousands of barrier calculations. For the case of hydrogen atom transfer in proteins, an important reaction in chemistry and biology, we obtain a mean absolute error of 3.
View Article and Find Full Text PDFJ Nat Prod
January 2025
Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.
Millipedes have long been known to produce structurally diverse chemical defenses, including hydrogen cyanide, terpenoid alkaloids, and oxidized aromatics. Although the hydrogen cyanide and oxidized aromatic producing millipedes have been well studied, less than 10% of the terpenoid alkaloid producers have been chemically investigated. Several previous studies have shown that alkaloids disorient predators, but their biochemical target is currently unknown.
View Article and Find Full Text PDFPhytochemistry
January 2025
Hubei Key Laboratory of Natural Medicinal Chemistry and Resource Evaluation, Tongji Medical College, Huazhong University of Science and Technology, Wuhan 430030, PR China. Electronic address:
Chemical investigation on the secondary metabolites of Aspergillus aculeatus led to the identification of ten modified fusicoccane-type diterpenoids aculeanoids A-J (1-10). Their structures and absolute configurations were characterized by comprehensive spectroscopic analysis, DP4+ analysis, Mo(OAc)-induced ECD, single-crystal X-ray diffractions, and ECD calculations. Compounds 1-4 belong to a rare class of 17-nor fusicoccane diterpenoids, with only one previously reported example.
View Article and Find Full Text PDFSTAR Protoc
January 2025
Key Laboratory for Protein Sciences of Ministry of Education, School of Life Sciences, Tsinghua University, Beijing 100084, China; State Key Laboratory of Membrane Biology, School of Life Sciences, Tsinghua University, Beijing 100084, China; Tsinghua-Peking Joint Center for Life Sciences, Beijing 100084, China; Beijing Frontier Research Center for Biological Structure, Beijing 100084, China; School of Life Sciences, Tsinghua University, Beijing 100084, China. Electronic address:
Contrast transfer function (CTF) estimation is essential to the data processing workflow of cryo-electron tomography (cryoET). Here, we present a protocol for CTF estimation of the cryoET tilt series with CTFMeasure. CTFMeasure can estimate the CTF parameters together with the absolute tilt angle offset of the sample.
View Article and Find Full Text PDFJ Biomed Opt
January 2025
CIFICEN (UNCPBA - CICPBA - CONICET), Tandil, Argentina.
Significance: In the last years, time-resolved near-infrared spectroscopy (TD-NIRS) has gained increasing interest as a tool for studying tissue spectroscopy with commercial devices. Although it provides much more information than its continuous wave counterpart, accurate models interpreting the measured raw data in real time are still lacking.
Aim: We introduce an analytical model that can be integrated and used in TD-NIRS data processing software and toolkits in real time.
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