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.

doi:10.1002/mrc.4526

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

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Griesinger, C.
Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society;

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Citation

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.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-5774-B

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.