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  Complete NMR assignment and conformational analysis of 17-α-ethinylestradiol by using RDCs obtained in grafted graphene oxide.

França, J. A., Navarro-Vázquez, A., Lei, X., Sun, H., Griesinger, C., & Hallwass, F. (2017). Complete NMR assignment and conformational analysis of 17-α-ethinylestradiol by using RDCs obtained in grafted graphene oxide. Magnetic Resonance in Chemistry, 55(4), 297-303. doi:10.1002/mrc.4526.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-5774-B Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-ABA0-E
Genre: Journal Article

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2341661.pdf (Publisher version), 432KB
 
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 Creators:
França, J. A., Author
Navarro-Vázquez, A., Author
Lei, X., Author
Sun, H., Author
Griesinger, C.1, Author              
Hallwass, F., Author
Affiliations:
1Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society, ou_578567              

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Free keywords: 13C; 1H; NMR; STD; endocrine disruptors; ethinyl estradiol; grafted graphene oxide; molecular dynamics; prochiral assignment; residual dipolar couplings
 Abstract: The 1 H and 13 C NMR spectra of 17-α-ethinylestradiol (EE2), a well-known contraceptive, including diastereotopic methylene groups, were fully assigned with the help of residual dipolar couplings (RDC) measured in the recently developed grafted graphene oxide orienting medium. RDC analysis, which included all 1 DCH couplings and the long-range 2 DCH 1 H-C ≡ 13 C coupling, also pointed to the presence of a minor conformation arising from pseudo-rotation of the steroid B ring. STD measurements revealed that the most likely interaction between EE2 and orienting medium occurred on the C and D ring.

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Language(s): eng - English
 Dates: 2016-10-112017-04
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1002/mrc.4526
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Title: Magnetic Resonance in Chemistry
Source Genre: Journal
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Pages: - Volume / Issue: 55 (4) Sequence Number: - Start / End Page: 297 - 303 Identifier: -