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. Author manuscript; available in PMC: 2019 Jan 1.
Published in final edited form as: J Phys Chem B. 2018 Mar 13;122(11):2900–2911. doi: 10.1021/acs.jpcb.8b00310

Table 1.

19F chemical shift tensor parameters of the compounds studied in this work. Chemical shift anisotropies are obtained from Herzfeld-Berger analysis62.

Compounds Sites δiso (ppm) Δδ = δzz - δiso (ppm) η
5F-Trp 5-19F −122.1 53.7 ± 0.8 0.04 ± 0.08
PNC FN −113.4 −89.1 ± 2.2 0.52 ± 0.04
FP −118.9 −75.9 ± 0.9 0.42 ± 0.06
FO −104.8 77.2 ± 0.2 0.80 ± 0.06
Sitagliptin FM −137.8 −77.8 ± 2.7 0.51 ± 0.01
FP −147.1 −74.2 ± 1.6 0.47 ± 0.04
FO −116.0 −74.9 ± 1.0 0.78 ± 0.01
CF3 −66.0 35.2 ± 2.3 0.03 ± 0.04
Formyl-MLF FP −116.1 58.0 ± 0.8 0.94 ± 0.02
CF3 −38.9 19.3 ± 0.4 0.85 ± 0.03
GB1 3-19F-Y3 −133.3 −76 ± 3 0.4 ± 0.2
3-19F-Y33 −135.9 −56.2 ± 0.7 0.2 ± 0.2
3-19F-Y45 −132.9 −75 ± 1 0.4 ± 0.1