A comparative structural study on the steroids [1,2,5]oxadiazolo[3', 4':3,4]-5 alpha-pregn-16-en-20-one oxime (HS998), [1,2,5]oxadiazolo[3, 4':3,4]-5 beta-pregn-16-en-20-one (HS973) by NMR, molecular modeling, and X-ray investigations

F Kayser; D Maes; L Wyns; J Lisgarten; R Palmer; D Lisgarten; R Willem; J C Martins; P Verheyden; M Biesemans

doi:10.1016/0039-128x(95)00096-9

A comparative structural study on the steroids [1,2,5]oxadiazolo[3', 4':3,4]-5 alpha-pregn-16-en-20-one oxime (HS998), [1,2,5]oxadiazolo[3, 4':3,4]-5 beta-pregn-16-en-20-one (HS973) by NMR, molecular modeling, and X-ray investigations

Steroids. 1995 Oct;60(10):713-9. doi: 10.1016/0039-128x(95)00096-9.

Authors

F Kayser¹, D Maes, L Wyns, J Lisgarten, R Palmer, D Lisgarten, R Willem, J C Martins, P Verheyden, M Biesemans

Affiliation

¹ High Resolution NMR Center, Free University of Brussels (VUB), Belgium.

PMID: 8539781
DOI: 10.1016/0039-128x(95)00096-9

Abstract

The molecular structure of the steroids [1,2,5]oxadiazolo[3', 4':3,4]-5 alpha-pregn-16-en-20-one oxime, [1,2,5]oxadiazolo[3',4':3, 4':3,4]-5 alpha-pregn-16-en-20-one and [1,2,5]oxadiazole]3',4':3,4]-5 beta-pregn-16-en-20-one has been determined. The proton-proton distances in the solid state from previous crystallographic studies are compared with the corresponding distances from novel and previous solution NMR as well as from novel in vacuo modeling studies.

Publication types

Comparative Study
Research Support, Non-U.S. Gov't

MeSH terms

Crystallization
Crystallography, X-Ray*
Magnetic Resonance Spectroscopy*
Models, Molecular*
Molecular Structure
Pregnenes / chemistry*

Substances

HS 974
HS 998
Pregnenes