A rapid and facile method for the dereplication of purified natural products.
A new approach to the use of commercial databases for the dereplication of purified natural products has been developed. This is based on searching a text file that links each structure with its molecular weight and an exact count of the number of methyl, methylene, and methine groups it contains. Analysis of such a text file, constructed from a database containing more than 126,000 natural product structures, revealed that these data, readily measured using MS and NMR spectroscopy, are highly discriminating. The identification of an alkaloid and a sesquiterpene using this new approach is described.
Bradshaw
J
J
GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK.
Butina
D
D
Dunn
A J
AJ
Green
R H
RH
Hajek
M
M
Jones
M M
MM
Lindon
J C
JC
Sidebottom
P J
PJ
D000470:Alkaloids / Q000032:analysis / Q000737:chemistry*; D047151:Amaryllidaceae Alkaloids; D001688:Biological Products; D020650:Combinatorial Chemistry Techniques; D016208:Databases, Factual; D006575:Heterocyclic Compounds, 3-Ring / Q000737:chemistry; D006576:Heterocyclic Compounds, 4 or More Rings / Q000737:chemistry; D020128:Inhibitory Concentration 50; D013058:Mass Spectrometry; D015394:Molecular Structure; D008970:Molecular Weight; D019906:Nuclear Magnetic Resonance, Biomolecular; D012717:Sesquiterpenes / Q000032:analysis / Q000737:chemistry*; D012984:Software; D013237:Stereoisomerism
C445942:3-hydroxycinnamolide; D000470:Alkaloids; D047151:Amaryllidaceae Alkaloids; D001688:Biological Products; D006575:Heterocyclic Compounds, 3-Ring; D006576:Heterocyclic Compounds, 4 or More Rings; D012717:Sesquiterpenes; C445941:narcissidine