Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН

Лаборатория изучения механизмов органических реакций

Conformational anlysis of (1R,2R,6S)-6-(3-{[(1R/S)-1-(adamantan-1-yl)ethyl]amino}prop-1-en-2-yl)-3-methylcyclohex-3-ene-1,2-diols

Methods of conformational anlysis: MM (Marvin+Vconf) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).




12.91 12.91 12.91 12.91 12.76 12.76 12.69 12.69 12.69 12.69 12.62 12.62 12.59 12.59 12.59 12.59 12.45 12.45 12.42 12.42 12.43 12.43 12.22 12.22 12.23 12.23 12.20 12.20 12.11 12.11 12.11 12.11 12.06 12.06 11.99 11.99 11.83 11.83 11.81 11.81 11.78 11.78 11.77 11.77 11.61 11.61 11.59 11.59 11.49 11.49 11.36 11.36 11.35 11.35 11.24 11.24 11.21 11.21 11.15 11.15 11.03 11.03 10.98 10.98 10.91 10.91 10.74 10.74 10.72 10.72 10.69 10.69 10.59 10.59 10.53 10.53 10.45 10.45 10.39 10.39 10.35 10.35 10.32 10.32 10.32 10.32 10.22 10.22 10.21 10.21 10.18 10.18 10.09 10.09 9.90 9.90 9.88 9.88 9.69 9.69 9.69 9.69 9.64 9.64 9.59 9.59 9.53 9.53 9.42 9.42 9.37 9.37 9.28 9.28 9.26 9.26 9.16 9.16 9.12 9.12 9.07 9.07 8.93 8.93 8.88 8.88 8.77 8.77 8.69 8.69 8.63 8.63 8.62 8.62 8.61 8.61 8.57 8.57 8.56 8.56 8.55 8.55 8.52 8.52 8.50 8.50 8.43 8.43 8.41 8.41 8.39 8.39 8.35 8.35 8.31 8.31 8.28 8.28 8.21 8.21 8.19 8.19 8.19 8.19 8.16 8.16 8.13 8.13 8.13 8.13 8.04 8.04 8.00 8.00 7.98 7.98 7.92 7.92 7.88 7.88 7.81 7.81 7.79 7.79 7.74 7.74 7.72 7.72 7.59 7.59 7.57 7.57 7.54 7.54 7.55 7.55 7.52 7.52 7.45 7.45 7.43 7.43 7.40 7.40 7.37 7.37 7.26 7.26 7.19 7.19 7.20 7.20 7.12 7.12 7.09 7.09 7.06 7.06 7.04 7.04 7.01 7.01 7.01 7.01 6.86 6.86 6.81 6.81 6.79 6.79 6.67 6.67 6.66 6.66 6.66 6.66 6.46 6.46 6.46 6.46 6.17 6.17 6.14 6.14 6.14 6.14 6.07 6.07 6.01 6.01 5.98 5.98 5.87 5.87 5.75 5.75 5.63 5.63 5.62 5.62 5.61 5.61 5.48 5.48 4.82 4.82 4.68 4.68 4.52 4.52 4.19 4.19 3.98 3.98 3.65 3.65 3.54 3.54 3.38 3.38 3.32 3.32 3.20 3.20 2.83 2.83 2.65 2.65 2.63 2.63 2.51 2.51 1.22 1.22 1.15 1.15 0.96 0.96 0.48 0.48 0.00 0.00

xyz-files with calculated chemical shifts averaged by all aR- and aS-conformers (by Boltzmann distribution):
aR.xyzppm    aS.xyzppm

This study was supported by the Russian Foundation for Basic Research (project no. 13-03-004)