Conformational analysis of natural products

NMR chemical shift prediction of acetylenes

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Conformational analysis
 The chemical shifts of acetylenes can be estimated using substituent chemical shifts (SCS)
The SCS values used for the calculations are taken from [1,2].

Literature

[1] "New parameters for prediction 1H NMR chemical shifts of protons attached to carbon atoms"
Bürgin Schaller R, Arnold C, Pretsch E Anal. Chem. Acta 312 (1995) 95-105
[2] "Parameter set for the prediction of the 13C-NMR chemical shifts of sp2- and sp-hybridized carbon atoms in organic compounds"
Pretsch E, Fürst A, Robien W Anal. Chim. Acta 248 (1991) 415-428
picture of acetylene

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R2=

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