Elucidating ‘undecipherable’ chemical structures using computer-assisted structure elucidation approaches
نویسندگان
چکیده
منابع مشابه
Structure revision of asperjinone using computer-assisted structure elucidation methods.
The elucidated structure of asperjinone (1), a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of the revised structure (2) was confirmed using 180 structures containing the (3,3-dimethyloxiran-2-yl)methyl fragment (3) as a basis for comparison and whose chemical shifts contradict the suggested structure (1).
متن کاملTeaching approaches to Computer Assisted Language Learning
Computers have been used for language teaching ever since the 1960's.Learning a second language is a challenging endeavor, and, for decades now, proponents of computer assisted language learning (CALL) have declared that help is on the horison. We investigate the suitability of deploying speech technology in computer based systems that can be used to teach foreign language skills. In this case,...
متن کاملBlind trials of computer-assisted structure elucidation software
BACKGROUND One of the largest challenges in chemistry today remains that of efficiently mining through vast amounts of data in order to elucidate the chemical structure for an unknown compound. The elucidated candidate compound must be fully consistent with the data and any other competing candidates efficiently eliminated without doubt by using additional data if necessary. It has become incre...
متن کاملComputer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy†
The ideal of computer assisted structure elucidation (CASE) is to generate, exhaustively and without redundancy, all possible structures that are consistent with a particular set of spectroscopic data. The aim is to achieve this goal with the minimum amount of human intervention. In natural product drug discovery the major bottleneck has always been structure elucidation, and it is with this in...
متن کاملchemical recycling of polycarbonate waste using conventional heating and microwave assisted method
پلی کربنات یکی از پلاستیکهای مهمی است که به صورت گسترده در تولید لوحهای فشرده، قطعات رایانه، مواد ساختمانی و غیره مورد استفاده قرار می گیرد. این پلیمر بصورت عمده از تراکم مونومر بیس فنولa (bpa) و کربنیل کلرید یا دی متیل کربنات ها بدست می آید. در سالهای اخیر بازیافت شیمیایی پلی کربنات بیشتر مورد توجه بوده است. بازیافت شیمیایی پلی کربنات برای بدست آوردن مواد اولیه آن با روشهای متفاوتی مانند تجزی...
ذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Magnetic Resonance in Chemistry
سال: 2012
ISSN: 0749-1581
DOI: 10.1002/mrc.2849