Computer aided method for chemical structure elucidation using spectral databases and 13C NMR correlation tables

被引：9

作者：

Strokov, II ^{[1
]}

Lebedev, KS ^{[1
]}

机构：

[1] Russian Acad Sci, Novosibirsk Organ Chem Inst, Siberian Branch, Novosibirsk 90, Russia

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1999年 / 39卷 / 04期

关键词：

D O I：

10.1021/ci980184p

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The work describes a new computer method for structure elucidation using spectral databases and C-13 NMR correlation tables. Databases provide retrieval of compounds with spectra closest to the query, whereas correlation tables find application on the three steps: derivation of structural fragments consistent with the experimental C-13 NMR spectrum, generation of structures with a molecular formula and a set of derived fragments, and ranking of generated structures by the similarity of their predicted C-13 NMR spectra to the experimental one. As it is shown in the examples of both test and real problems, the approach provides revelation of large structural fragments and generation of a small number of candidate structures.

引用

页码：659 / 665

页数：7

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