Literature DB >> 4519635

Nonheuristic computer determination of molecular structure based upon carbon-13 nuclear magnetic resonance data: branched alkanes.

A L Burlingame, R V McPherron, D M Wilson.   

Abstract

A computer-based system for elucidation of molecular structure is described for the branched alkanes, based upon (13)C nuclear magnetic resonance data. All possible structures of a given carbon content are exhaustively generated in a DENDRAL-like manner, and scored according to the fit of their predicted spectral characteristics to those of the "unknown" alkane. The technique may be generalized to any class of organic compounds for which (13)C chemical-shift additivity parameters are reliable, and shows promise for stereochemical elucidation.

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Year:  1973        PMID： 4519635      PMCID： PMC427249          DOI： 10.1073/pnas.70.12.3419

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN： 0027-8424            Impact factor:   11.205


  4 in total

1.  CNDO calculations on the conformational structure of acetylcholine.

Authors:  A Saran; G Govil
Journal:  J Theor Biol       Date:  1972-10       Impact factor: 2.691

2.  Applications of artificial intelligence for chemical inference. 8. An approach to the computer interpretation of the high resolution mass spectra of complex molecules. Structure elucidation of estrogenic steroids.

Authors:  D H Smith; B G Buchanan; R S Engelmore; A M Duffield; A Yeo; E A Feigenbaum; J Lederberg; C Djerassi
Journal:  J Am Chem Soc       Date:  1972-08-23       Impact factor: 15.419

3.  GINA--a graphical interactive nuclear magnetic resonance analysis program.

Authors:  S R Heller; A E Jacobson
Journal:  Anal Chem       Date:  1972-11       Impact factor: 6.986

4.  Nuclear magnetic resonance spectroscopy. Carbon-carbon coupling.

Authors:  F J Weigert; J D Roberts
Journal:  J Am Chem Soc       Date:  1972-08-23       Impact factor: 15.419
  4 in total

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