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Long-Range Electronic Interactions in Androstanediones

The results of MNDO SCF MO calculations on 5alpha-androstane (1), androstan-3-one (2), androstan-16-one (3), androstan-17-one (4), androstan-3, 16-dione (5), and androstane-3, 17-dione (6) and the experimental ^13C-NMR chemical shifts observed in various solvents (C_6D_12, CDCl_3, CD_3CO_2D, CD_2Cl_2, CD_3COCD_3, CD_3OD, CD_3CN) were used to assess the nature of long-range interactions between 3, 16- and 3, 17-carbonyl groups in androstanediones. The ^13C-NMR results appear to confirm the proposition that the interactions in androstane-3, 16-dione are stronger.

steroids; androstanediones long-range electronic effects; MNDO SCF calculations; ^13C-NMR

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