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  Effect of the solvent on the conformation of monocrotaline as determined by isotropic and anisotropic NMR parameters.

de Melo Sousa, C. M., Giordani, R. B., de Almeida, W. A. M., Griesinger, C., Gil, R. R., Navarro‐Vázquez, A., et al. (2019). Effect of the solvent on the conformation of monocrotaline as determined by isotropic and anisotropic NMR parameters. Magnetic Resonance in Chemistry, (in press). doi:10.1002/mrc.4968.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-4515-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-4518-3
Genre: Journal Article

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3179121_Suppl.pdf (Supplementary material), 9MB
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de Melo Sousa, C. M., Author
Giordani, R. B., Author
de Almeida, W. A. M., Author
Griesinger, C.1, Author              
Gil, R. R., Author
Navarro‐Vázquez, A., 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; RDC; conformation; monocrotaline
 Abstract: The conformation in solution of monocrotaline, a pyrrolizidine alkaloid presenting an eleven-membered macrocyclic diester ring, has been investigated using a combination of isotropic and anisotropic NMR parameters measured in four solvents of different polarity (D2 O, DMSO-d6 , CDCl3 , and C6 D6 ). Anisotropic NMR parameters were measured in different alignment media, based on their compatibility with the solvent of interest: cromoglycate liquid crystal solution was used for D2 O, while a PMMA polymer gel was chosen for CDCl3 and C6 D6 , and a poly-HEMA gel for DMSO-d6 . Whereas the pyrrolizidine ring shows an E6 exo-puckered conformation in all of the solvents, the macrocyclic eleven-membered ring adopts different populations of syn-parallel and anti-parallel relative orientation of the carbonyl groups according to the polarity of the solvent.

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Language(s): eng - English
 Dates: 2019-11-12
 Publication Status: Published online
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 Rev. Method: Peer
 Identifiers: DOI: 10.1002/mrc.4968
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Title: Magnetic Resonance in Chemistry
Source Genre: Journal
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