Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

ChemInform ◽  
2004 ◽  
Vol 35 (30) ◽  
Author(s):  
Mikhail E. Elyashberg ◽  
Kirill A. Blinov ◽  
Antony J. Williams ◽  
Sergey G. Molodtsov ◽  
Gary E. Martin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Expert System ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Molecular Fragments ◽  
Nmr Data

Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

2004 ◽  
Vol 44 (3) ◽  
pp. 771-792 ◽  
Author(s):  
Mikhail E. Elyashberg ◽  
Kirill A. Blinov ◽  
Antony J. Williams ◽  
Sergey G. Molodtsov ◽  
Gary E. Martin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Expert System ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Molecular Fragments ◽  
Nmr Data

Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data

2002 ◽  
Vol 65 (5) ◽  
pp. 693-703 ◽  
Author(s):  
Mikhail E. Elyashberg ◽  
Kirill A. Blinov ◽  
Antony J. Williams ◽  
Eduard R. Martirosian ◽  
Sergey G. Molodtsov
Keyword(s):  
Natural Products ◽  
Expert System ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Nmr Data

Juglomycins G-J: Isolation from Streptomycetes and Structure Elucidation

2005 ◽  
Vol 60 (2) ◽  
pp. 183-188 ◽  
Author(s):  
R. P. Maskey ◽  
H. Lessmann ◽  
S. Fotso ◽  
I. Grün-Wollny ◽  
H. Lackner ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Absolute Configuration ◽  
Structure Elucidation ◽  
Mass Spectra ◽  
2D Nmr ◽  
Cd Spectra ◽  
Streptomyces Spp ◽  
Nmr Data ◽  
Related Compounds ◽  
Weak Antibacterial Activity

From the Streptomyces spp. 815 and GW4184, four new 4-juglon-2-ylbutyric acid derivatives, the juglomycins G - J (3a, 4a, 4c, 5c), have been isolated and characterised. The structures were derived from the 1D and 2D NMR data and mass spectra and confirmed by comparison with structurally related compounds. The absolute configuration was deduced from the CD spectra. The new natural products exhibited weak antibacterial activity similar to juglomycin A (5a).

An expert system for automated structure elucidation utilizing 1 H- 1 H, 13 C- 1 H and 15 N- 1 H 2D NMR correlations

2001 ◽  
Vol 369 (7-8) ◽  
pp. 709-714 ◽  
Author(s):  
K. A. Blinov ◽  
M. E. Elyashberg ◽  
S. G. Molodtsov ◽  
A. J. Williams ◽  
E. R. Martirosian
Keyword(s):  
Expert System ◽  
Structure Elucidation ◽  
2D Nmr

Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system

2003 ◽  
Vol 41 (5) ◽  
pp. 359-372 ◽  
Author(s):  
Kirill A. Blinov ◽  
Dean Carlson ◽  
Mikhail E. Elyashberg ◽  
Gary E. Martin ◽  
Eduard R. Martirosian ◽  
...  
Keyword(s):  
Natural Products ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Computer Assisted ◽  
Nmr Data ◽  
Data Application ◽  
Computer Assisted Structure Elucidation

An expert system for molecular structure elucidation based on spectral data

1991 ◽  
Vol 230 ◽  
pp. 191-203 ◽  
Author(s):  
M.E. Elyashberg ◽  
V.V. Serov ◽  
E.R. Martirosyan ◽  
L.A. Zlatina ◽  
Yu.Z. Karasev ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Expert System ◽  
Spectral Data ◽  
Structure Elucidation

scholarly journals Isolation and Structure Elucidation of Secondary Metabolites from a Microcystis sp. Bloom Material Collected in Southern Israel

2018 ◽  
Vol 13 (10) ◽  
pp. 1934578X1801301
Author(s):  
Ohad Hasin ◽  
Shmuel Carmeli
Keyword(s):  
Serine Proteases ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Coupling Constants ◽  
Chiral Hplc ◽  
Mass Spectrometric Data ◽  
Spectrometric Data ◽  
Nmr Data ◽  
Hydrophilic Extract ◽  
New Metabolites

The hydrophilic extract of Microcystis sp. bloom material collected from Bror Hayil Reservoir in southern Israel afforded four new metabolites, (2 S,3 S)-3-hydeoxy-1,4-diphenylbutan-2-yl-acetate, aeruginosins BH604, BH462A and BH462B, and two known metabolites cyanopeptolins S and SS. The planar structure of 1–4 was established by analyses of their 1D and 2D NMR data and mass spectrometric data. The absolute configurations of the chiral centers of 1 were established by Mosher method and analysis of the coupling constants between H-2 and H-3, and those of 2–4 by Merfay's method and advanced Merfay's method and chiral HPLC. The compounds do not inhibit the serine proteases trypsin and thrombin.

X-PERT: a user-friendly expert system for molecular structure elucidation by spectral methods

1997 ◽  
Vol 337 (3) ◽  
pp. 265-286 ◽  
Author(s):  
M.E. Elyashberg ◽  
E.R. Martirosian ◽  
Yu.Z. Karasev ◽  
H. Thiele ◽  
H. Somberg
Keyword(s):  
Molecular Structure ◽  
Expert System ◽  
Spectral Methods ◽  
Structure Elucidation ◽  
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