• 文献标题:   Complete NMR assignment and conformational analysis of 17-alpha-ethinylestradiol by using RDCs obtained in grafted graphene oxide
  • 文献类型:   Article
  • 作  者:   FRANCA JAA, NAVARROVAZQUEZ A, LEI XX, SUN H, GRIESINGER C, HALLWASS F
  • 作者关键词:   nmr, h1, c13, residual dipolar coupling, ethinyl estradiol, endocrine disruptor, grafted graphene oxide, prochiral assignment, molecular dynamic, std
  • 出版物名称:   MAGNETIC RESONANCE IN CHEMISTRY
  • ISSN:   0749-1581 EI 1097-458X
  • 通讯作者地址:   Univ Fed Pernambuco
  • 被引频次:   2
  • DOI:   10.1002/mrc.4526
  • 出版年:   2017

▎ 摘  要

The H-1 and C-13 NMR spectra of 17-alpha-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 D-1(CH) couplings and the long-range D-2(CH) H-1-C C-13 coupling, also pointed to the presence of a minor conformation arising from pseudo-rotation of the steroid B ring. Saturation-transfer difference (STD) measurements revealed that the most likely interaction between EE2 and orienting medium occurred on the C and D ring. Copyright (C) 2016 John Wiley & Sons, Ltd.