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68549139202
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note
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37 no NOEs were found between H-15b and H-10 or H-11 in 2b; the corresponding distances are too long to generate NOE enhancements in the NMR spectra. NOE between H-15b and the syn-positioned H-8 could not be observed in the NOESY spectrum because of identical proton chemical shifts. In 2c, as in 4c, a short distance between H-15b and H-9(syn) corroborates the experimentally found NOE enhancement.
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50
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68549129788
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note
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The preferred conformation of 1-4 with respect to the methoxy groups is in-plane/in-plane as concerns 13-OMe directed to H-12 and 14-OMe directed to H-15.
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51
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68549093555
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note
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This study.
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Malick, D.K.55
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Komaromi, I.68
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68549102731
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note
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The lattice points (ghost atoms) should be sensor points only without energy contribution in the present calculations. Only if HF calculations are applied this is true; in the case of electron correlation calculations, the ghost atoms acquire their own electron density and display some influence on the energy of the studied molecule. In these cases, the TSNMRS surfaces are heavily distorted.
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68549088025
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SYBYL 7.3 Tripos, 1699 South Hanley Road, St. Louis, MO 63144, USA, 2007.
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