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structurelevels [2012/10/15 20:05]
sanmark
structurelevels [2013/02/07 10:59]
sanmark spell fix
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 |Conformer ​                    ​|Mesomers ​                                           |Stereoisomers,​ tautomers, protonation states, conformers | |Conformer ​                    ​|Mesomers ​                                           |Stereoisomers,​ tautomers, protonation states, conformers |
  
-Chemical structures with different stereo configurations are distinguished at all specification levels. Depending on the stereo configuration type, they represent a single isomer or a set of potential isomers and/or mixtures of isomers. ​(figure) ​Their stereo configurations are treated identical if and only if the represented isomers / set of isomers are identical. If the configuration differs, the chemical structures are treated as different database entries.+Chemical structures with different stereo configurations are distinguished at all specification levels. Depending on the stereo configuration type, they represent a single isomer or a set of potential isomers and/or mixtures of isomers. Their stereo configurations are treated identical if and only if the represented isomers / set of isomers are identical. If the configuration differs, the chemical structures are treated as different database entries.
  
-//​Compounds//​ can have more symmetries than //​structures//​. In //​compounds//​ neither the number of hydrogens nor the position of some hydrogens are fixed. A //​compound//​ can represent all realistic tautomeric and protonation states (//​structures//​). Therefore those asymmetry centers that are present only in one potential //​structure//​ (tautomer and protonation state) are not treated as stereogenic at the //compound level//. Similarly, some cis-trans bonds found a //​structure//​ might be missing from the corresponding //​compound//​.+//​Compounds//​ can have more symmetries than //​structures//​. In //​compounds//​ neither the number of hydrogens nor the position of some hydrogens are fixed. A //​compound//​ can represent all realistic tautomeric and protonation states (//​structures//​). Therefore those asymmetry centers that are present only in one potential //​structure//​ (tautomer and protonation state) are not treated as stereogenic at the //compound level//. Similarly, some cis-trans bonds found in a //​structure//​ might be missing from the corresponding //​compound//​.
  
-===Relations===+{{ :​speclevel2.png |}} 
 + 
 +====Relations====
  
 The three structure levels have the following relations: //​compounds//​ can have (can be represented by) multiple //​structures//,​ and //​structures//​ with well-defined,​ known configurations can have multiple //​conformers//​. Inversely, //​conformers//​ have exactly one //​structure//,​ and //​structures//​ have exactly one //​compound//​. The three structure levels have the following relations: //​compounds//​ can have (can be represented by) multiple //​structures//,​ and //​structures//​ with well-defined,​ known configurations can have multiple //​conformers//​. Inversely, //​conformers//​ have exactly one //​structure//,​ and //​structures//​ have exactly one //​compound//​.
structurelevels.txt · Last modified: 2013/02/07 10:59 by sanmark