scholarly journals Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of Spectra of 1000+1 Chemical Shifts and Other Biological Systems

2018 ◽  
Author(s):  
Reino Laatikainen ◽  
Pekka Laatikainen ◽  
Hannu Maaheimo
Keyword(s):  
Spectral Analysis ◽  
Chemical Shifts ◽  
Biological Systems ◽  
Quantum Mechanical

scholarly journals Stereochemistry of Complex Marine Natural Products by Quantum Mechanical Calculations of NMR Chemical Shifts: Solvent and Conformational Effects on Okadaic Acid

Marine Drugs ◽  
2014 ◽  
Vol 12 (1) ◽  
pp. 176-192 ◽  
Author(s):  
Humberto Domínguez ◽  
Guillermo Crespín ◽  
Adrián Santiago-Benítez ◽  
José Gavín ◽  
Manuel Norte ◽  
...  
Keyword(s):  
Natural Products ◽  
Okadaic Acid ◽  
Marine Natural Products ◽  
Chemical Shifts ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Nmr Chemical Shifts ◽  
Conformational Effects

13 C isotope effects on 1 H chemical shifts: NMR spectral analysis of 13 C-labelled D -glucose and some 13 C-labelled amino acids

2009 ◽  
Vol 48 (2) ◽  
pp. 117-122 ◽  
Author(s):  
Mika Tiainen ◽  
Hannu Maaheimo ◽  
Pasi Soininen ◽  
Reino Laatikainen
Keyword(s):  
Amino Acids ◽  
Spectral Analysis ◽  
Chemical Shifts ◽  
Isotope Effects

scholarly journals 1H and 13C NMR spectral assignments of an amino acid-coumarin hybrid

2013 ◽  
Vol 11 (1) ◽  
pp. 101-107
Author(s):  
Vidoslav Dekic ◽  
Biljana Dekic ◽  
Niko Radulovic
Keyword(s):  
Spectral Analysis ◽  
Amino Acid ◽  
13C Nmr ◽  
Chemical Shifts ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Complete Assignment ◽  
Acid Derivate ◽  
Coumarin Amino Acid

Synthesis and detailed spectral analysis of a new 4-substituted coumarin-amino acid derivate are presented in this paper. A new glycine derivate of (3-nitro-2-oxo-2H-chromen-4-yl)amino]acetate was prepared by condensation of 4-chloro-3-nitrocoumarin and ethyl glycinate hydrochloride. The complete assignment of 1H and 13C NMR chemical shifts of the synthesized compound was carried out by the aid of a combination of 1D (1H and 13C NMR) and 2D (1H-1H-COSY, NOESY, HSQC and HMBC) NMR experiments.

Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT

2015 ◽  
Vol 1086 ◽  
pp. 43-48 ◽  
Author(s):  
Yuemin Liu ◽  
Thomas Junk ◽  
Yucheng Liu ◽  
Nianfeng Tzeng ◽  
Richard Perkins
Keyword(s):  
Chemical Shifts ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Nmr Chemical Shifts
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