title: S3HMBC hetero: Spin-State-Selective HMBC for accurate measurement of long-range heteronuclear coupling constants.
abstract: A novel method, Spin-State-Selective (S3) HMBC hetero, for accurate measurement of heteronuclear coupling constants is introduced. The method extends the S3HMBC technique for measurement of homonuclear coupling constants by appending a pulse sequence element that interchanges the polarization in13C-1H methine pairs. This amounts to converting the spin-state selectivity from1H spin states to13C spin states in the spectra of long-range coupled1H spins, allowing convenient measurement of heteronuclear coupling constants similar to other S3or E.COSY-type methods. As usual in this type of techniques, the accuracy of coupling constant measurement is independent of the size of the coupling constant of interest. The merits of the new method are demonstrated by application to vinyl acetate, the alkaloid strychnine, and the carbohydrate methyl β-maltoside.
authors.affiliation: Department of Chemistry, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark.
authors.forename: Casper
authors.initials: C
authors.lastname: Hoeck
authors.affiliation: Department of Chemistry, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark. Electronic address: chg@kemi.dtu.dk.
authors.forename: Charlotte H
authors.initials: CH
authors.lastname: Gotfredsen
authors.affiliation: Department of Chemistry, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark. Electronic address: sorensen.ole.w@gmail.com.
authors.forename: Ole W
authors.initials: OW
authors.lastname: Sørensen
keywords: HMBC; Heteronuclear; J coupling constants; RDC; S(3) HMBC; Small molecules