MONOREG - an expert system for structural elucidation of monoterpenes

@article{Ferreira2001MONOREGA,
  title={MONOREG - an expert system for structural elucidation of monoterpenes},
  author={Marcelo Jos{\'e} Pena Ferreira and Gilberto V. Rodrigues and Vicente de Paulo Emerenciano},
  journal={Canadian Journal of Chemistry},
  year={2001},
  volume={79},
  pages={1915-1925}
}
This paper describes a new expert system denominated MONOREG for structural determination of monoterpenes. This system is composed of five programs capable of performing 13 C NMR spectra data analyses and analyses of systematic data from living organisms. At the end of this procedure, it shows the likely skeletons of the compound in question as well as the substructures compatible with the 13 C NMR data. The system was tested on the skeleton elucidation of 40 monoterpenes from a wide variety of… Expand

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References

SHOWING 1-10 OF 51 REFERENCES
REGRAS: an auxiliary program for pattern recognition and substructure elucidation of monoterpenes
The main purpose of this paper is to present a procedure that utilizes 13 C NMR for pattern recognition and substruc- ture elucidation of monoterpenes. By this reason, a novel version of the REGRASExpand
Automatic identification of terpenoid skeletons through 13C nuclear magnetic resonance data disfunctionalization
Abstract The proposal of this paper is to present a procedure that utilizes 13 C NMR for terpenoid skeletons identification. By this reason, a novel program named REGRAS was developed for theExpand
Ditregra - an auxiliary program for structural determination of diterpenes
This work describes the creation of heuristics rules based on 13 C-NMR spectroscopy that characterize several skeletal types of diterpenes. Using a collection of 2745 spectra we built a databaseExpand
13C NMR spectroscopy of monoterpenoids
C NMR, and their subse-quent development over the years, structure elucida-tion ofnatural products hasbecome commonpractice.As a consequence, several new isolated terpenoids,including mono-, di-,Expand
Mutual assignment of subspectra and substructures—A way to structure elucidation by 13C NMR spectroscopy†
A novel approach to utilising digital computers and a collection of reference data for the interpretation of 13CNMR spectra is outlined. Because of the almost unlimited possibilities of molecularExpand
Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy†
TLDR
The role of 2D NMR spectroscopy in CASE is discussed and the methods a natural product chemist may apply to elucidate the structure of a complex natural product are highlighted. Expand
UNCOMMON TETRAHYDROFURAN MONOTERPENES FROM ANTARCTIC PANTONEURA PLOCAMIOIDES
Abstract The participation of oxygen in the biogenesis of marine monoterpenes allowed us to isolate, from the Antarctic alga Pantoneura plocamioides, a variety of new monoterpenes that have aExpand
Applications of artificial intelligence to structure determination of organic compounds. XX. Determination of groups attached to the skeleton of natural products using 13 C nuclear magnetic resonance spectroscopy
A procedure for the identification of substituent groups (viz. angelate, tiglate, etc.) attached to any of the atoms in the conventional skeleton of a natural product is described. It consists in theExpand
Two new aromatic monoterpene derivatives from Carpesium lipskyi.
TLDR
From the whole plants of Carpesium lipskyi, two new monoterpene derivatives were isolated and their structures were elucidated by spectroscopic methods including 2D-NMR techniques (HMQC, HMBC). Expand
GLYCORIC ACID POSSESSING A NEW 10-NORMEGASTIGMANE SKELETON FROM GLYCOSMIS ARBOREA
Glycoric acid (1) belonging to a new 10-normegastigmane skeleton was isolated from the hepatoprotective n-butanol soluble fraction of the methanol extract of Glycosmis arborea and characterized asExpand
...
1
2
3
4
5
...