(Q35001520)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21438587%20AND%20SRC:MED&resulttype=core&format=json

26 January 2020

title

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

1 reference

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26 January 2020

1

1 reference

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26 January 2020

author name string

K C Nicolaou

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21438587%20AND%20SRC:MED&resulttype=core&format=json

26 January 2020

Adrian Ortiz

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21438587%20AND%20SRC:MED&resulttype=core&format=json

26 January 2020

Hongjun Zhang

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21438587%20AND%20SRC:MED&resulttype=core&format=json

26 January 2020

Alessandro Bagno

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21438587%20AND%20SRC:MED&resulttype=core&format=json

26 January 2020

language of work or name

English

0 references

publication date

25 March 2011

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21438587%20AND%20SRC:MED&resulttype=core&format=json

Journal of the American Chemical Society

26 January 2020

published in

1 reference

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26 January 2020

volume

133

1 reference

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26 January 2020

issue

15

1 reference

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26 January 2020

page(s)

6072-6077

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21438587%20AND%20SRC:MED&resulttype=core&format=json

The Basis Set Convergence of Spin-Spin Coupling Constants Calculated by Density Functional Methods.

26 January 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Metabolites with a novel c30 backbone from marine ciliates

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Total synthesis and structural revision of vannusals A and B: synthesis of the originally assigned structure of vannusal B.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

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

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

The true structures of the vannusals, part 2: Total synthesis and revised structure of vannusal B

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

The true structures of the vannusals, part 1: Initial forays into suspected structures and intelligence gathering

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Can two molecules have the same NMR spectrum? Hexacyclinol revisited

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Structure revision of spiroleucettadine, a sponge alkaloid with a bicyclic core meager in H-atoms

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Total synthesis of the originally assigned structure of vannusal B.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Computational NMR spectroscopy of organoarsenicals and the natural polyarsenic compound arsenicin A.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Prediction of the 1H and 13C NMR spectra of alpha-D-glucose in water by DFT methods and MD simulations

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Predicting NMR spectra by computational methods: structure revision of hexacyclinol

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

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

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

A DFT study of the Karplus-type dependence of vicinal (3)J(Sn-C-X-C), X=N,O,S, in organotin(iv) compounds: application to conformationally flexible systems.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Effect of electronegative substituents and angular dependence on the heteronuclear spin-spin coupling constant 3J(C-H): an empirical prediction equation derived by density functional theory calculations.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators?

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

A multi-standard approach for GIAO (13)C NMR calculations.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

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

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Structure revision of hassananes with use of quantum mechanical 13C NMR chemical shifts and UV-vis absorption spectra

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Density functional theory calculation of 13C NMR shifts of diazaphenanthrene alkaloids: reinvestigation of the structure of samoquasine A.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Stereostructure assignment of flexible five-membered rings by GIAO 13C NMR calculations: prediction of the stereochemistry of elatenyne

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods: application to natural substances.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

Conformation and configuration of tertiary amines via GIAO-derived (13)C NMR chemical shifts and a multiple independent variable regression analysis

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3100668

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

26 October 2018

1 reference

12 December 2020

Structural reassignment of obtusallenes V, VI, and VII by GIAO-based density functional prediction

1 reference

12 December 2020

13C-NMR spectra of santalol derivatives: a comparison of DFT-based calculations and database-oriented prediction techniques

1 reference

12 December 2020

Structure reassignment of the fungal metabolite TAEMC161 as the phytotoxin viridiol

1 reference

12 December 2020

Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products

1 reference

12 December 2020

Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods

1 reference

12 December 2020

Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1016/J.PNMRS.2007.04.003

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

10 July 2022

1 reference

9 March 2024

https://opencitations.net/index/api/v1/citations/10.1002/EJOC.200700455

Identifiers

DOI

10.1021/JA201108A

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21438587%20AND%20SRC:MED&resulttype=core&format=json

26 January 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21438587%20AND%20SRC:MED&resulttype=core&format=json

26 January 2020

PubMed publication ID

21438587

1 reference