Naturalproductman’s Blog

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Archive for the ‘Computational’ Category

[3,3]-Sigmatropic

Posted by naturalproductman on May 9, 2013

Laszlo Kurti and co-workers from UT Southwestern have reported in JACS on a [3,3]-sigmatropic rearrangement approach to access BINAM derivatives using a phosphoric acid catalyst.

organocatalyst

JACS paper

Posted in Asymmetric, Computational, DFT, Methodology, Organocatalytic | Leave a Comment »

Asymmetric epoxidation

Posted by naturalproductman on April 19, 2013

Benjamin List and co-workers have reported in JACS on their studies of cinchona alkaloid catalyzed asymmetric epoxidation of activated olefins.

cinchona

JACS paper

Posted in Asymmetric, Computational, DFT, ESI, Mass Spectrometry, Mechanistic, Methodology, Organocatalytic | Leave a Comment »

Carbon-carbon coupling constants for stereochemical determination

Posted by naturalproductman on January 17, 2013

R. Thomas Williamson and co-workers at Merck have reported in Organic Letters on the use of DFT to calculate and assign stereochemistry from the C-C coupling constants in NMR.

NMR

OL paper

Posted in Alkaloids, Computational, DFT, Methodology, Stereochemistry | Leave a Comment »

Metabolomics

Posted by naturalproductman on December 19, 2012

At some point I’m going to need to review principal component analysis to truly understand this metabolomics study that identified a small molecule phermone.

ACIE paper

Posted in Computational, Mass Spectrometry, Metabolomics | Leave a Comment »

Ajudazol B synthesis

Posted by naturalproductman on November 16, 2012

Dirk Menche and co-workers from the Universitat Bonn have reported in Organic Letters on a synthesis and stereochemical assignment from a bioinformatics study.

synthesis

JACS paper

Posted in Asymmetric, Bioinformatics, Computational, Methodology, Oxazoles, Polyenes | Leave a Comment »

Rhodium catalyzed reaction

Posted by naturalproductman on November 6, 2012

P. Andrew Evans (University of Liverpool) and Mu-Hyun Baik (Indiana University) and co-workers have published in JACS on a mechanistic investigation of a rhodium catalyzed [3+2+1] cyclization. The Los Alamos LACVP basis set was used to represent rhodium.

rhodium

JACS paper

Posted in Computational, DFT, Mechanistic, Methodology, Rhodium, Ring forming, Silver, Transition Metal | Leave a Comment »

Structural reassignment of aquatolide using DFT/NMR

Posted by naturalproductman on November 6, 2012

Dean Tantillo and co-workers have used Gaussian in conjunction with NMR and crystallography to reassign the structure of aquatolide.

structural reassignment

JACS paper

Posted in Computational, DFT, Lactones, Sesquiterpenes | Leave a Comment »

Phomopsichalasin is actually diaporthichalasin

Posted by naturalproductman on July 2, 2012

Thomas Hoye and co-workers from the University of Minnesota have reported in the Journal of Natural Products on the structural reassignment of a natural product using DFT to calculate the NMR chemical shifts.

DFT

JNP paper

Posted in Alkaloids, Computational, DFT, Structural Reassignment | Leave a Comment »

NMR spectra prediction

Posted by naturalproductman on April 10, 2012

It’s very surprising how accurate PERCH software can be for predicting chemical shifts in an NMR spectrum.

NMR

JNP paper

Posted in Computational, DFT | Leave a Comment »

Cyclobutane via radical cascade

Posted by naturalproductman on January 25, 2012

Andreas Gansauer and co-workers at the Universitat Bonn have reported in Chemistry a European Journal on an interesting mechanistic investigation of a cyclobutane forming reaction using a titanium catalyst.

radical

Chemistry – a European Journal paper

Posted in Cascade Reactions, Computational, DFT, Mechanistic, Methodology, Radical Chemistry, Ring forming, Titanium, Transition Metal | Leave a Comment »

 
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