scholarly journals The optimal DFT approach in DP4 NMR structure analysis – pushing the limits of relative configuration elucidation

2019 ◽  
Vol 17 (24) ◽  
pp. 5886-5890 ◽  
Author(s):  
Kristaps Ermanis ◽  
Kevin E. B. Parkes ◽  
Tatiana Agback ◽  
Jonathan M. Goodman
Keyword(s):  
Structure Analysis ◽  
Computational Methods ◽  
Structure Elucidation ◽  
Nmr Structure ◽  
Relative Configuration ◽  
Computational Structure

What computational methods should be used to achieve the most reliable result in computational structure elucidation? A study on the effect of quality and quantity of geometries on computational NMR structure elucidation performance is reported.

Dual-optimized 1Jcc-edited 1,n-adequate: A novel NMR structure elucidation technique

Planta Medica ◽  
2014 ◽  
Vol 80 (10) ◽  
Author(s):  
M Reibarkh ◽  
M Senior ◽  
RT Williamson ◽  
GE Martin ◽  
W Bermel
Keyword(s):  
Structure Elucidation ◽  
Nmr Structure

Determination of Relative Configuration in Organic Compounds by NMR Spectroscopy and Computational Methods

ChemInform ◽  
2007 ◽  
Vol 38 (50) ◽  
Author(s):  
Giuseppe Bifulco ◽  
Paolo Dambruoso ◽  
Luigi Gomez-Paloma ◽  
Raffaele Riccio
Keyword(s):  
Nmr Spectroscopy ◽  
Organic Compounds ◽  
Computational Methods ◽  
Relative Configuration

Computational methods for NMR and MS for structure elucidation II: database resources and advanced methods

2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Marilia Valli ◽  
Helena Mannochio Russo ◽  
Alan Cesar Pilon ◽  
Meri Emili Ferreira Pinto ◽  
Nathalia B. Dias ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Computational Methods ◽  
Structure Elucidation ◽  
Computational Tools ◽  
Technological Advances ◽  
Similarity Networks ◽  
Product Chemistry

Abstract Technological advances have contributed to the evolution of the natural product chemistry and drug discovery programs. Recently, computational methods for nuclear magnetic resonance (NMR) and mass spectrometry (MS) have speeded up and facilitated the process of structural elucidation even in high complex biological samples. In this chapter, the current computational tools related to NMR and MS databases and spectral similarity networks, as well as their applications on dereplication and determination of biological biomarkers, are addressed.

scholarly journals Solid-State NMR Structure Analysis of the Short Multifunctional Peptide BP100 in Membranes

2014 ◽  
Vol 106 (2) ◽  
pp. 292a
Author(s):  
Parvesh Wadhwani ◽  
Erik Strandberg ◽  
Jonas van den Berg ◽  
Christian Mink ◽  
Jochen Buerck ◽  
...  
Keyword(s):  
Solid State ◽  
Structure Analysis ◽  
Solid State Nmr ◽  
Nmr Structure

Facile Synthesis of 4,5-Dihydro-1,3,4-Thiadiazoles by 1,3-Dipolar Cycloaddition of Thioisomünchnones

2009 ◽  
Vol 62 (4) ◽  
pp. 356 ◽  
Author(s):  
Bárbara Sánchez ◽  
José Luis Bravo ◽  
María Josí Arívalo ◽  
Ignacio López ◽  
Mark E. Light ◽  
...  
Keyword(s):  
Structure Analysis ◽  
Structure Elucidation ◽  
Room Temperature ◽  
Dipolar Cycloaddition ◽  
Two Dimensional ◽  
Facile Synthesis ◽  
X Ray ◽  
Mild Conditions ◽  
Nmr Techniques

The present paper summarizes a straightforward synthesis of 4,5-dihydro-1,3,4-thiadiazoles by the 1,3-dipolar cycloaddition of thioisomünchnones. These reactions have been carried out in dichloromethane and are essentially complete within 60 min at room temperature. Under such mild conditions the asymmetric version has been explored as well. Unequivocal structure elucidation has been accomplished by means of one- and two-dimensional NMR techniques as well as X-ray structure analysis.

Determination of Relative Configuration in Organic Compounds by NMR Spectroscopy and Computational Methods

2007 ◽  
Vol 107 (9) ◽  
pp. 3744-3779 ◽  
Author(s):  
Giuseppe Bifulco ◽  
Paolo Dambruoso ◽  
Luigi Gomez-Paloma ◽  
Raffaele Riccio
Keyword(s):  
Nmr Spectroscopy ◽  
Organic Compounds ◽  
Computational Methods ◽  
Relative Configuration

scholarly journals ELUSIDASI STRUKTUR ISOLAT SKUALENA DARI IKAN HIU CUCUT BOTOL (Centrophorus sp)

2005 ◽  
Vol 11 (1) ◽  
pp. 67-72
Author(s):  
Aniek Setiya Budiatin
Keyword(s):  
Structure Elucidation ◽  
Proton Nmr ◽  
Nmr Structure ◽  
Health Food ◽  
Natural Health ◽  
Double Chain ◽  
Main Fraction

The main source of squalene was liver oil of shark. Producing of squalene this oil could be separated from other components inside. The research obtained that the value of squalene was 75.83 1.14 percent. To discover the purification and safety to consume squalene which had been isolated from oil of the liver’s shark cucut botol was used a method which available in AOAC, therefore that could be done elucidation of the structure of isolate with any instruments such as KLT, FTIR, GC, GC-MS, and NMR. Structure elucidation of isolate compare with standard of squalene had result as follows: a. KLT: Rf isolate = 0.457, Rf standard = 0,457, b. FTIR = 2980– 2850 CH of methyl and methylene; 1668.58 & 1446.74 a double chain of carbon (C=C); 1381.16 and 835.25 = branch chain that all for isolate was the same with standard; GC tR = 9.065 minute of isolate and standard was 9.124 minutes; GC-MS the main fraction with mass 69 was one unit of isoprene (C5H9); the value of proton NMR (δ = ppm) were 1.601 and 1.674, 2.016, 5.150 and 5.155 for isolate; the standard were 1.599 and 1.670, 2.016, 5.155. The result of elucidation structure could be concluded that the isolate was the same with the squalene standard. Therefore, isolate could be able to consume safety as natural health food for all consumers because it had already pure and free from other compound such as cholesterol.

Crystal Structure of the Native Sesquiterpene Lactone Arctolide

1993 ◽  
Vol 58 (4) ◽  
pp. 909-917 ◽  
Author(s):  
Urszula Rychłewska ◽  
Beata Szczepanska ◽  
Miloš Buděšínský ◽  
David Šaman ◽  
Soňa Vašíčková ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Sesquiterpene Lactone ◽  
Hydroxy Group ◽  
Structure Analysis ◽  
Relative Configuration ◽  
X Ray

X-Ray structure analysis of the native sesquiterpenic arctolide (I) was performed. The results gave evidence that the relative configuration of the hydroxy group at C(3) in the initially suggested arctolide formula (II) has to be corrected to β. Related to this modification, formulas of some other native lactones and derivatives which had been corelated with arctolide before were also corrected.

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