USING SIMILARITY SEARCHES OVER DATABASES OF ESTIMATED C-13 NMR-SPECTRA FOR STRUCTURE IDENTIFICATION OF NATURAL PRODUCT COMPOUNDS

被引：12

作者：

TSIPOURAS, A ^{[1
]}

ONDEYKA, J ^{[1
]}

DUFRESNE, C ^{[1
]}

LEE, S ^{[1
]}

SALITURO, G ^{[1
]}

TSOU, N ^{[1
]}

GOETZ, M ^{[1
]}

SINGH, SB ^{[1
]}

KEARSLEY, SK ^{[1
]}

机构：

[1] MERCK RES LABS,DEPT MOLEC SYST,RAHWAY,NJ 07065

来源：

ANALYTICA CHIMICA ACTA | 1995年 / 316卷 / 02期

关键词：

SIMILARITY SEARCHES; NUCLEAR MAGNETIC RESONANCE SPECTROMETRY; HOSE CODES;

D O I：

10.1016/0003-2670(95)00322-Q

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

Structure elucidation for natural product compounds is assisted by making similarity comparisons between the uncharacterized experimental C-13 NMR spectrum with relevant databases of estimated spectra. Databases of estimated spectra are deduced from a small set of assigned structures using HOSE codes. Using spectra estimated from structures circumvents problems of inconsistent, incomplete, missing or irrelevant data. It also enables rapid generation of reasonably sized databases that are unavailable from commercial sources. We validate the similarity method theoretically by analyzing what can be best expected from a match of an estimated set of peaks to the experimental spectrum. We also show by example that the method is successful when used in the laboratory.

引用

页码：161 / 171

页数：11

共 24 条

[1]

Ballantine J A, 1970, J Chem Soc Perkin 1, V9, P1175

[2] MUTUAL ASSIGNMENT OF SUBSPECTRA AND SUBSTRUCTURES - WAY TO STRUCTURE ELUCIDATION BY C-13 NMR-SPECTROSCOPY [J].