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Literature DB >> 22091891

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

Michael W Lodewyk¹, Matthew R Siebert, Dean J Tantillo.

Abstract

Entities: Chemical

Mesh：

Substances：
Biological Products

Year: 2011 PMID： 22091891 DOI： 10.1021/cr200106v

Source DB: PubMed Journal: Chem Rev ISSN： 0009-2665 Impact factor: 60.622

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Cited

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147 in total

1. Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

Authors: Joshua D Hartman; Ryan A Kudla; Graeme M Day; Leonard J Mueller; Gregory J O Beran
Journal: Phys Chem Chem Phys Date: 2016-07-19 Impact factor: 3.676

2. Synergism of anisotropic and computational NMR methods reveals the likely configuration of phormidolide A.

Authors: Ikenna E Ndukwe; Xiao Wang; Nelson Y S Lam; Kristaps Ermanis; Kelsey L Alexander; Matthew J Bertin; Gary E Martin; Garrett Muir; Ian Paterson; Robert Britton; Jonathan M Goodman; Eric J N Helfrich; Jörn Piel; William H Gerwick; R Thomas Williamson
Journal: Chem Commun (Camb) Date: 2020-07-09 Impact factor: 6.222

3. Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts.

Authors: Eve Toomsalu; Peeter Burk
Journal: J Mol Model Date: 2015-08-29 Impact factor: 1.810

4. Questioning the γ-gauche effect: stereoassignment of 1,3-disubstituted-tetrahydro-β-carbolines using ¹H-¹H coupling constants.

Authors: Kristýna Cagašová; Maryam Ghavami; Zhong-Ke Yao; Paul R Carlier
Journal: Org Biomol Chem Date: 2019-06-24 Impact factor: 3.876

10. Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations.

Authors: Tuo Wang; Hui Yang; James D Kubicki; Mei Hong
Journal: Biomacromolecules Date: 2016-05-26 Impact factor: 6.988

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

1. Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

2. Synergism of anisotropic and computational NMR methods reveals the likely configuration of phormidolide A.

3. Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts.

4. Questioning the γ-gauche effect: stereoassignment of 1,3-disubstituted-tetrahydro-β-carbolines using ¹H-¹H coupling constants.

5. Michael Additions of Highly Basic Enolates to ortho-Quinone Methides.

6. Metabolite Structure Assignment Using In Silico NMR Techniques.

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

8. Questions in natural products synthesis research that can (and cannot) be answered using computational chemistry.

9. Calcium-Induced Lipid Nanocluster Structures: Sculpturing of the Plasma Membrane.

10. Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations.