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structurelevels [2012/10/15 18:05] sanmarkstructurelevels [2013/02/07 09:59] (current) – spell fix sanmark
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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 09:59 by sanmark