MONOREG - an expert system for structural elucidation of monoterpenes

  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},
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

Figures and Tables from this paper

Computer-Assisted Approach to Structural Elucidation of Lignans
ABSTRACT This paper reports an expert system (SISTEMAT) developed for structural determination of diverse chemical classes of natural products, including lignans, based mainly on 13C NMR and 1H NMRExpand
Computer-aided Structure Elucidation of Neolignans
A new module of the expert system SISTEMAT used for the prediction of the skeletons of neolignans by 13C NMR, 1H NMR and botanical data obtained from the literature is described, demonstrating its advantage for the structural elucidation of new compounds. Expand
Automatic Structure Elucidation through Data Base Search and 2D NMR Spectral Analysis
This work shows how two expert systems, LSD and SISTEMAT, can be used together to solve structure elucidation problems that were selected from recent literature articles. The LSD system is aExpand
13 C NMR Pattern Recognition of Guaiane Sesquiterpenes
Motivation. Sesquiterpenes are a class of naturally occurring substances that show various biological and pharmacological properties such as inhibitors of cell growth, antifungal, antibacterial,Expand
New Improvements in Automatic Structure Elucidation Using the LSD (Logic for Structure Determination) and the SISTEMAT Expert Systems
This article describes the integration of the LSD (Logic for Structure Determination) and SISTEMAT expert systems that were both designed for the computer-assisted structure elucidation of smallExpand
Application of a New Program, H1MACH, for Prediction of Iridoid Skeletons
Abstract A procedure is presented that utilizes 1H NMR for prediction of the skeleton of iridoids. A new program was developed, named H1MACH, that presents a database with 800 data points from the 1HExpand
Use of an Expert System in Lignan Skeleton Prediction from 1 H NMR Data
Motivation. The identification of natural products is a task that demands skilled spectroscopists in this area. The number of isolated substances has been enhanced significatively in the last years.Expand
Computer-aided Identification of Chemical Constituents Isolated from Cybistax antisyphilitica
Motivation. Natural products are substances generally obtained in mixtures from natural sources. For identification and structure determination it is necessary to isolate each compound present in theExpand
NPC Natural Product Communications 2006 Vol . 0 Automatic Structure Elucidation through Data Base Search and 2 D NMR Spectral Analysis
This work shows how two expert systems, LSD and SISTEMAT, can be used together to solve structure elucidation problems that were selected from recent literature articles. The LSD system is aExpand
Automatic identification of terpenoid skeletons by feed-forward neural networks.
Feed-forward neural networks were used to predict the skeletal type of molecules belonging to six classes of terpenoids, and the constitution of the best FFNN input vector format resorted from an heuristic approach. Expand


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†
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
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.
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 (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