Methyl­naltrexone bromide methanol monosolvate

In the title compound [systematic name: (4R,4aS,7aR,12bS)-3-cyclo­propyl­meth­yl-4a,9-hy­droxy-7-oxo-2,3,4,4a,5,6,7,7a-octa­hydro-1H-4,12-methano­benzofuro[3,2-e]isoquinolin-3-ium bromide methanol monosolvate], C(21)H(26)NO(4) (+)·Br(−)·CH(3)OH, two of the three six-membered rings adopt chair confor...

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Autores principales: Li, Guoqing, Cai, Xu, Zheng, Zhibing, Zhou, Xinbo, Li, Song
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297887/
https://www.ncbi.nlm.nih.gov/pubmed/22412690
http://dx.doi.org/10.1107/S1600536812005545
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author Li, Guoqing
Cai, Xu
Zheng, Zhibing
Zhou, Xinbo
Li, Song
author_facet Li, Guoqing
Cai, Xu
Zheng, Zhibing
Zhou, Xinbo
Li, Song
author_sort Li, Guoqing
collection PubMed
description In the title compound [systematic name: (4R,4aS,7aR,12bS)-3-cyclo­propyl­meth­yl-4a,9-hy­droxy-7-oxo-2,3,4,4a,5,6,7,7a-octa­hydro-1H-4,12-methano­benzofuro[3,2-e]isoquinolin-3-ium bromide methanol monosolvate], C(21)H(26)NO(4) (+)·Br(−)·CH(3)OH, two of the three six-membered rings adopt chair conformations while the third, which contains a C=C double bond, adopts an approximate half-boat conformation. The 2,3-dihydro­furan ring adopts an envelope conformation. In the crystal, the components are linked by O—H⋯O and O—H⋯Br hydrogen bonds. The absolute stereochemistry was inferred from one of the starting materials.
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spelling pubmed-32978872012-03-12 Methyl­naltrexone bromide methanol monosolvate Li, Guoqing Cai, Xu Zheng, Zhibing Zhou, Xinbo Li, Song Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound [systematic name: (4R,4aS,7aR,12bS)-3-cyclo­propyl­meth­yl-4a,9-hy­droxy-7-oxo-2,3,4,4a,5,6,7,7a-octa­hydro-1H-4,12-methano­benzofuro[3,2-e]isoquinolin-3-ium bromide methanol monosolvate], C(21)H(26)NO(4) (+)·Br(−)·CH(3)OH, two of the three six-membered rings adopt chair conformations while the third, which contains a C=C double bond, adopts an approximate half-boat conformation. The 2,3-dihydro­furan ring adopts an envelope conformation. In the crystal, the components are linked by O—H⋯O and O—H⋯Br hydrogen bonds. The absolute stereochemistry was inferred from one of the starting materials. International Union of Crystallography 2012-02-24 /pmc/articles/PMC3297887/ /pubmed/22412690 http://dx.doi.org/10.1107/S1600536812005545 Text en © Li et al. 2012 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Li, Guoqing
Cai, Xu
Zheng, Zhibing
Zhou, Xinbo
Li, Song
Methyl­naltrexone bromide methanol monosolvate
title Methyl­naltrexone bromide methanol monosolvate
title_full Methyl­naltrexone bromide methanol monosolvate
title_fullStr Methyl­naltrexone bromide methanol monosolvate
title_full_unstemmed Methyl­naltrexone bromide methanol monosolvate
title_short Methyl­naltrexone bromide methanol monosolvate
title_sort methyl­naltrexone bromide methanol monosolvate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297887/
https://www.ncbi.nlm.nih.gov/pubmed/22412690
http://dx.doi.org/10.1107/S1600536812005545
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AT caixu methylnaltrexonebromidemethanolmonosolvate
AT zhengzhibing methylnaltrexonebromidemethanolmonosolvate
AT zhouxinbo methylnaltrexonebromidemethanolmonosolvate
AT lisong methylnaltrexonebromidemethanolmonosolvate

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