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Theoretical calculation of the spin-spin interaction in the NMR spectra of a peptide fragment

Communication 3. Vicinal constants of1H...3C and13C...13C for the torsional angle Φ

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Conclusions

  1. 1.

    The vicinal spin-spin interaction constants (SSIC) between1H and13C nuclei in a peptide fragment, dependent on the rotational state of the N-Cα bond (the torsional angle Φ), were calculated by a quantum chemical method.

  2. 2.

    These SSIC, together with the SSIC of1H-NCα-1H, in general permit a determination of the rotational state of the N-Cα bond in peptide systems.

  3. 3.

    A general tendency toward proportionality between pairs of the following vicinal SSIC was noted:1H...1H and1H...13C,1H...1H and1H...15N,1H...13C and13C...13C,1H...1H and13C...13C.

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Literature cited

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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 6, pp. 1308–1313, June, 1974.

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Solkan, V.N., Bystrov, V.F. Theoretical calculation of the spin-spin interaction in the NMR spectra of a peptide fragment. Russ Chem Bull 23, 1232–1236 (1974). https://doi.org/10.1007/BF00923086

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Keywords

  • Peptide
  • Theoretical Calculation
  • Chemical Method
  • Quantum Chemical
  • Torsional Angle