stereonotations
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stereonotations [2012/10/13 12:28] – sanmark | stereonotations [2012/10/14 09:43] – sanmark | ||
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Ligand geometry around double bonds defines cis-trans configurations without any special marking. Ligands with ‘trans’ positions and ‘cis’ positions denote the corresponding E or Z configurations. If the configuration is not known, the double bond is replaced with a crossed double bond. | Ligand geometry around double bonds defines cis-trans configurations without any special marking. Ligands with ‘trans’ positions and ‘cis’ positions denote the corresponding E or Z configurations. If the configuration is not known, the double bond is replaced with a crossed double bond. | ||
- | | {{ : | + | {{ : |
- | | Trans configuration | Unknown/ | + | |
The mcule registration system supports the distinction between unknown and unspecified/ | The mcule registration system supports the distinction between unknown and unspecified/ | ||
- | Although the mcule registration system can distinguish between unknown and unspecified/ | + | Although the mcule registration system can distinguish between unknown and unspecified/ |
===Tetrahedral configuration=== | ===Tetrahedral configuration=== | ||
Geometry around a tetrahedral center is specified using wedge bonds pointing to the center with their narrow ends. Up (solid) and down (hashed) wedge bonds denote well-defined geometry. Wavy bond is used to denote centers with unknown geometry: in this case the configuration is either R or S, but definitely one of them. Unmarked centers (without wedge or wavy bonds) denote fully unspecified geometry, the configuration can be R or S or a mixture of the two. | Geometry around a tetrahedral center is specified using wedge bonds pointing to the center with their narrow ends. Up (solid) and down (hashed) wedge bonds denote well-defined geometry. Wavy bond is used to denote centers with unknown geometry: in this case the configuration is either R or S, but definitely one of them. Unmarked centers (without wedge or wavy bonds) denote fully unspecified geometry, the configuration can be R or S or a mixture of the two. | ||
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===Stereo configuration types=== | ===Stereo configuration types=== | ||
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| unknown | | unknown | ||
- | Interpretation of the absolute, relative and racemic types is shown in figure. The unknown configuration type indicates that configuration type cannot be the determined surely. One should treat structures with unknown configurations as if they have absolute configuration not confirmed by the compound supplier. | + | Interpretation of the absolute, relative and racemic types is shown in table. The unknown configuration type indicates that configuration type cannot be the determined surely. One should treat structures with unknown configurations as if they have absolute configuration not confirmed by the compound supplier. |
Stereo configuration types are indicated by the displayed REL, RAC, or UNK stereo labels. If the structure has absolute stereo configuration type or does not contain any stereocenters, | Stereo configuration types are indicated by the displayed REL, RAC, or UNK stereo labels. If the structure has absolute stereo configuration type or does not contain any stereocenters, | ||
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+ | {{ : |
stereonotations.txt · Last modified: 2012/10/15 12:27 by sanmark