(Q35099191)

6 August 2017

title

A guide to small-molecule structure assignment through computation of (¹H and ¹³C) NMR chemical shifts (English)

1 reference

6 August 2017

Patrick H Willoughby

1

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author name string

Matthew J Jansma

series ordinal

2

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6 August 2017

Thomas R Hoye

series ordinal

3

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6 August 2017

publication date

20 February 2014

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6 August 2017

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6 August 2017

volume

9

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6 August 2017

issue

3

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6 August 2017

page(s)

643-660

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https://scigraph.springernature.com/pub.10.1038/nprot.2014.042

6 August 2017

exact match

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cites work

Ab initio calculations of NMR chemical shifts

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Walking in the woods with quantum chemistry--applications of quantum chemical calculations in natural products research

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Chasing molecules that were never there: misassigned natural products and the role of chemical synthesis in modern structure elucidation

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Evaluation of various DFT protocols for computing1H and13C chemical shifts to distinguish stereoisomers: diastereomeric 2-, 3-, and 4-methylcyclohexanols as a test set

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Hybrid Density Functional Methods Empirically Optimized for the Computation of (13)C and (1)H Chemical Shifts in Chloroform Solution.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Density Functionals with Broad Applicability in Chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

van der Waals Volumes and Radii

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Assigning the stereochemistry of pairs of diastereoisomers using GIAO NMR shift calculation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Comparison of various density functional methods for distinguishing stereoisomers based on computed1H or13C NMR chemical shifts using diastereomeric penam β-lactams as a test set

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Case study of empirical and computational chemical shift analyses: reassignment of the relative configuration of phomopsichalasin to that of diaporthichalasin

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Addressing the stereochemistry of complex organic molecules by density functional theory-NMR: vannusal B in retrospective

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Predicting NMR spectra by computational methods: structure revision of hexacyclinol

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Prediction of the structure of nobilisitine a using computed NMR chemical shifts

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Analysis of seven-membered lactones by computational NMR methods: proton NMR chemical shift data are more discriminating than carbon

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Total syntheses of hexacyclinol, 5-epi-hexacyclinol, and desoxohexacyclinol unveil an antimalarial prodrug motif

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Total synthesis and structure assignment of (+)-hexacyclinol.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Can two molecules have the same NMR spectrum? Hexacyclinol revisited

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Metabolites with a novel c30 backbone from marine ciliates

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Total synthesis and structural revision of vannusals A and B: synthesis of the true structures of vannusals A and B.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Quantum-chemical simulation of 1H NMR spectra. 2. Comparison of DFT-based procedures for computing proton-proton coupling constants in organic molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Modelling1H NMR Spectra of Organic Compounds

31 March 2020

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Assigning stereochemistry to single diastereoisomers by GIAO NMR calculation: the DP4 probability

31 March 2020

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Hexacylinol, a New Antiproliferative Metabolite of Panus rudis HKI 0254.

31 March 2020

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Hemivannusal and Prevannusadials – New Sesquiterpenoids from the Marine Ciliate ProtistEuplotes vannus: The Putative Biogenetic Precursors of Dimeric Terpenoid Vannusals

31 March 2020

1 reference

https://api.crossref.org/works/10.1038%2FNPROT.2014.042

Hexacyclinol, a new antiproliferative metabolite of Panus rudis HKI 0254.

31 March 2020

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24556787

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1038/NPROT.2014.042

1 reference

6 August 2017

1 reference