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

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 ◽  
User Friendly

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

Structure elucidation by NMR spectroscopy: Assisted analysis from spectra to molecular structure

Planta Medica ◽  
2014 ◽  
Vol 80 (10) ◽  
Author(s):  
S Groscurth ◽  
T Kühn ◽  
P Kessler ◽  
V Rukachaisirikul
Keyword(s):  
Molecular Structure ◽  
Nmr Spectroscopy ◽  
Structure Elucidation ◽  
Assisted Analysis

scholarly journals REACTION OF NITRILIMINES WITH SUBSTITUTED HYDRAZINES: SYNTHESIS OF 1,2,4,5-TETRAAZA-3-PENTENES AND FORMAZANS

2011 ◽  
Vol 19 (19) ◽  
pp. 25-33
Author(s):  
Hany M. M. DALLONI
Keyword(s):  
Molecular Structure ◽  
Spectral Data ◽  
Activated Charcoal ◽  
Lithium Hydride ◽  
Substituted Hydrazines

A series of 1,2, 4, 5-tetraaza-3-pentenes 4a-j were synthesized by the reaction of appropriate nitrilimines 2 with substituted hydrazines (H2NNHCOR, R=Ph, OMe) 3. Heating the compounds 4a-j with activated charcoal in refluxing benzene oxidized to formazans 5a-j and some formazans 5fj (R = OMe) gave s-tetrazinones 6fj in presence of lithium hydride. The microanalysis and spectral data of the synthesized compounds are in fall agreement with their molecular structure.

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