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1-（4-溴-3,5,5,6,8,8-六甲基-5,6,7,8-四氢萘-2-基）乙-1-酮：AHTN I相代谢产物的前体。

1-(4-Bromo-3,5,5,6,8,8-hexa-methyl-5,6,7,8-tetra-hydro-naphthalen-2-yl)ethan-1-one: a precursor for phase-I metabolite of AHTN.

作者信息

Kuhlich Paul, Emmerling Franziska, Kraus Werner, Nehls Irene, Piechotta Christian

机构信息

BAM Federal Institute for Materials Research and Testing, Richard-Willstätter-Strasse 11, D-12489 Berlin-Adlershof, Germany.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 16;69(Pt 4):o545. doi: 10.1107/S1600536813006934. Print 2013 Apr 1.

DOI:10.1107/S1600536813006934
PMID:23634084
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3629597/
Abstract

The title compound, C18H25BrO, crystallized as a racemate with four independent mol-ecules in the asymmetric unit. In the crystal, three of these four mol-ecules are linked via C-Br⋯Br-C halogen bonds [Br⋯Br = 3.662 (2) and 3.652 (2) Å], forming dimers.

摘要

标题化合物C₁₈H₂₅BrO以对映体混合物形式结晶，不对称单元中有四个独立分子。在晶体中，这四个分子中的三个通过C-Br⋯Br-C卤键相连[Br⋯Br = 3.662 (2) 和3.652 (2) Å]，形成二聚体。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b676/3629597/81e5481f5879/e-69-0o545-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b676/3629597/066e13659352/e-69-0o545-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b676/3629597/0662a4f8184e/e-69-0o545-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b676/3629597/81e5481f5879/e-69-0o545-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b676/3629597/066e13659352/e-69-0o545-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b676/3629597/0662a4f8184e/e-69-0o545-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b676/3629597/81e5481f5879/e-69-0o545-fig3.jpg

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本文引用的文献

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3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetra-hydro-2-naphthoic acid (AHTN-COOH).3,5,5,6,8,8-六甲基-5,6,7,8-四氢-2-萘甲酸（AHTN-COOH）。
Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 30;66(Pt 10):o2687. doi: 10.1107/S1600536810038572.
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Methyl 3,5,5,6,8,8-hexa-methyl-5,6,7,8-tetra-hydro-naphthalene-2-carboxyl-ate (AHTN-COOMe).
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Acta Crystallogr Sect E Struct Rep Online. 2011 Jan 26;67(Pt 2):o485. doi: 10.1107/S1600536811002601.
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Hexabromocyclododecane enantiomers: microsomal degradation and patterns of hydroxylated metabolites.六溴环十二烷对映体：微粒体降解和羟化代谢产物的模式。
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