Corpus ID: 73616736

Use of an Expert System in Lignan Skeleton Prediction from 1 H NMR Data

@inproceedings{Costantin2003UseOA,
  title={Use of an Expert System in Lignan Skeleton Prediction from 1 H NMR Data},
  author={Mara B. Costantin and Marcelo Jos{\'e} Pena Ferreira and Gilberto V. Rodrigues and Vicente de Paulo Emerenciano},
  year={2003}
}
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. So, trying to reduce the time spent during the identification this process, we developed a program able to predict the carbon skeleton for a compound from 1 H NMR data. For that, the natural product class selected in this study was the lignans, products showing some complex structures. Method. The… Expand

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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
TLDR
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

References

SHOWING 1-10 OF 34 REFERENCES
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
MONOREG - an expert system for structural elucidation of monoterpenes
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 dataExpand
Nomenclature of Lignans and Neolignans (IUPAC Recommendations 2000)
Lignans and neolignans are a large group of natural products characterized by the coupling of two C6C3 units. For nomenclature purposes the C6C3 unit is treated as propylbenzene and numbered from 1Expand
An antioxidant lignan and other constituents from the root bark of Hibiscus syriacus.
A new lignan named as hibiscuside, (+)-pinoresinol 4-O-[beta-glucopyranosyl (1--->2)-alpha-rhamnoside] (1), and a known lignan, syringaresinol (2) were isolated from the root bark of HibiscusExpand
Phenolic Constituents of Selaginella doederleinii.
TLDR
Lignans are described here for the first time in the family Selaginellaceae for their cytotoxic activity against L 929 murine cells accounts for the use of the plant in traditional Chinese medicine as an anticancer agent. Expand
Lignans isolated from valerian: identification and characterization of a new olivil derivative with partial agonistic activity at A(1) adenosine receptors.
TLDR
The novel olivil derivative 4 proved to be a partial agonist at rat and human A(1) adenosine receptors exhibiting A- affinity and activity in low micromolar to submicromolar concentrations. Expand
Chemical constituents of two Chinese Magnoliaceae plants, Tsoongiodendron odorum and Manglietiastrum sinicum, and their inhibition of platelet aggregation.
TLDR
The ethanolic extracts of T. odorum and M. sinicum displayed considerable inhibition against platelet aggregation induced by AA, by ADP, or by PAF, and structure elucidations for compounds reported here were mainly based on their spectral data. 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
Ariensin, a new lignan from Bursera ariensis.
From acetone extracts of the exudate of the tree Bursera ariensis, a new bilignan, named ariensin, has been isolated and characterized as (2R,3R)-bis-2.3-(3.4-methylenedioxybenzyl-)-1.4-butanediolExpand
Lignan and phenylpropanoid glycosides from Lancea tibetica and their antitumor activity.
TLDR
The structure of tibeticoside has been elucidated on the basis of chemical and spectral evidence, especially by 2D-NMR (1H-1H COSY, HMQC, HMBC, NOESY). Expand
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