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(11R)-13-[2-(4-Hydroxy-phen-yl)ethyl-amino]-4,5-ep-oxy-11,13-dihydro-costunolide monohydrate.

ABSTRACT: THE TITLE COMPOUND (SYSTEMATIC NAME: 12-{[2-(4-hydroxyphenyl)ethyl]aminomethyl}-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0(2,4)]tetradec-7-en-13-one monohydrate), C(23)H(31)NO(4)·H(2)O, was obtained by the reaction of tyramine with parthenolide. The configuration of the new chiral center in the title compound is R, establishing the stereospecificity of the amination reaction. The water molecule is disordered over three positions; the site occupancy factors are 0.45, 0.40 and 0.15.

SUBMITTER: Nasim S

PROVIDER: S-EPMC2960819 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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(11R)-13-[2-(4-Hydroxy-phen-yl)ethyl-amino]-4,5-ep-oxy-11,13-dihydro-costunolide monohydrate.

Nasim Shama S Parkin Sean S Crooks Peter A PA

Acta crystallographica. Section E, Structure reports online 20080229 Pt 3

<h4>The title compound (systematic name</h4>12-{[2-(4-hydroxyphenyl)ethyl]aminomethyl}-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0(2,4)]tetradec-7-en-13-one monohydrate), C(23)H(31)NO(4)·H(2)O, was obtained by the reaction of tyramine with parthenolide. The configuration of the new chiral center in the title compound is R, establishing the stereospecificity of the amination reaction. The water molecule is disordered over three positions; the site occupancy factors are 0.45, 0.40 and 0.15. ...[more]

PMID: 21201974

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