Automated Structure Elucidation of Organic Molecules from 13C NMR Spectra Using Genetic Algorithms and Neural Networks

2001 ◽  
Vol 41 (6) ◽  
pp. 1535-1546 ◽  
Author(s):  
Jens Meiler ◽  
Martin Will
Keyword(s):  
Neural Networks ◽  
Genetic Algorithms ◽  
13C Nmr ◽  
Structure Elucidation ◽  
Nmr Spectra ◽  
Organic Molecules ◽  
13C Nmr Spectra

Stoffwechselprodukte von Mikroorganismen, XXIX [1] 13C-NMR-Spektren hochsubstituierter Naturstoffe vom Phthalid-Typ / Investigations on Metabolites of Microorganisms, XXIX [1] 13C NMR Spectra of Highly Substituted Natural Products of the Phthalide Type

1985 ◽  
Vol 40 (3) ◽  
pp. 426-428 ◽  
Author(s):  
Hans Achenbach ◽  
Andreas Mühlenfeld ◽  
Dieter Hunkler
Keyword(s):  
Natural Products ◽  
13C Nmr ◽  
Structure Elucidation ◽  
Nmr Spectra ◽  
13C Nmr Spectra ◽  
Substituted Benzenes ◽  
C Nmr

Since the usual 13C shift increments are not applicable for very highly substituted benzenes, the 13C NMR spectra of 3-O-ethyl-cyclopolic acid (1) and 2 were studied and fully analyzed. These results were essential for the structure elucidation of a number of new highly substituted phthalides recently isolated from cultures of Aspergillus duricaulis [3].

Applying ILP to diterpene structure elucidation from 13C NMR spectra

1997 ◽  
pp. 41-54 ◽  
Author(s):  
Sašo Džeroski ◽  
Steffen Schulze-Kremer ◽  
Karsten R. Heidtke ◽  
Karsten Siems ◽  
Dietrich Wettschereck
Keyword(s):  
13C Nmr ◽  
Structure Elucidation ◽  
Nmr Spectra ◽  
13C Nmr Spectra

ChemInform Abstract: Use of Long-Range C-H (NJ N>3) Heteronuclear Multiple Bond Connectivity in the Assignment of the 13C NMR Spectra of Complex Organic Molecules

ChemInform ◽  
2010 ◽  
Vol 32 (32) ◽  
pp. no-no
Author(s):  
Ramiro Araya-Maturana ◽  
Tomas Delgado-Castro ◽  
Wilson Cardona ◽  
Boris E. Weiss-Lopez
Keyword(s):  
Long Range ◽  
13C Nmr ◽  
Nmr Spectra ◽  
Organic Molecules ◽  
Multiple Bond ◽  
13C Nmr Spectra ◽  
Complex Organic

Diterpene Structure Elucidation from 13C NMR-Spectra with Machine Learning

1997 ◽  
pp. 207-225 ◽  
Author(s):  
Sašo Džeroski ◽  
Steffen Schulze-Kremer ◽  
Karsten R. Heidtke ◽  
Karsten Siems ◽  
Dietrich Wettschereck
Keyword(s):  
Machine Learning ◽  
13C Nmr ◽  
Structure Elucidation ◽  
Nmr Spectra ◽  
13C Nmr Spectra

Some Considerations Regarding the 1H and 13C Spectra of 4-(1-azulenyl)-2,6-bis(2-heteroaryl-vinyl)- pyrylium and Pyridinium and their Corresponding Pyridines

2018 ◽  
Vol 69 (1) ◽  
pp. 64-69
Author(s):  
Liviu Birzan ◽  
Mihaela Cristea ◽  
Constantin C. Draghici ◽  
Alexandru C. Razus
Keyword(s):  
Double Bond ◽  
13C Nmr ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Pyridinium Salts ◽  
13C Nmr Spectra ◽  
1H And 13C Nmr ◽  
Pyrylium Salts

The 1H and 13C NMR spectra of several 2,6-diheteroarylvinyl heterocycles containing 4-azulenyl moiety were recorded and their proton and carbon chemical shifts were compared with those of the compounds without double bond between the heterocycles. The influence of the nature of central and side heterocycles, molecule polarization and anisotropic effects were revealed. The highest chemical shifts were recorded for the pyrylium salts and the lowest at pyridines, but in the case of the pyridinium salts, the protons chemical shifts at the central heterocycle are more shielded due to a peculiar anisotropy of the attached vinyl groups.

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