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Benzo[ b ]phenanthro[4,3‐ d ]thiophene: Spectral assignment by two‐dimensional NMR methods and tertiary structure determination
Author(s) -
Musmar M. J.,
Zektzer Andrew S.,
Martin Gary E.,
Gampe Jr. Robert T.,
Lee Milton L.,
Tedjamulia Marvin L.,
Castle Raymond N.,
Hurd Ralph E.
Publication year - 1986
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260241206
Subject(s) - heteronuclear molecule , chemistry , spectral line , thiophene , two dimensional nuclear magnetic resonance spectroscopy , carbon 13 nmr , chemical shift , stereochemistry , heteronuclear single quantum coherence spectroscopy , proton , coherence (philosophical gambling strategy) , nmr spectra database , carbon fibers , crystallography , analytical chemistry (journal) , nuclear magnetic resonance spectroscopy , organic chemistry , physics , quantum mechanics , materials science , composite number , composite material
Two‐dimensional heteronuclear chemical shift correlation, heteronuclear relayed coherence transfer and autocorrelated 13 C— 13 C double quantum coherence have been used to assign the proton and 13 C NMR spectra of benzo[ b ]phenanthro[4,3‐ d ]thiophene. The highly complementary nature of the heteronuclear relay and carbon–carbon double quantum spectra conveniently provides the means of avoiding breaks in the carbon–carbon connectivity network assembled by the latter, which may arise when strongly AB rather than AX carbon–carbon pairings are encountered. Nuclear Overhauser difference spectra have shown the title compound to possess a tertiary helical structure similar to that of phenanthro[3,4‐ b ]thiophene; the average separation between the H‐1 and H‐13 atoms of the title compound was found to be 2.06 ± 0.04 Å.