SMILES

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SMILES (simplified molecular input line entry system) er en specifikation i form af en linje notation til at beskrive strukturen af kemiske molekyler ved brug af korte ASCII strenge. SMILES strenge kan importeres af de fleste kemiske redigeringssoftware og konverteres til to- eller tre-dimensionelle tegninger af molekylet.

Eksempler på SMILES strenge[redigér | redigér wikikode]

Molekyle Struktur SMILES streng
Dinitrogen N≡N N#N
Methylisocyanat (MIC) CH3–N=C=O CN=C=O
Kobber(II)sulfat Cu2+ SO42- [Cu+2].[O-]S(=O)(=O)[O-]
Oenanthotoxin (C17H22O2) Molecular structure of œnanthotoxin CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO
Pyrethrin II (C22H28O5) Molecular structure of pyrethrin II COC(=O)C(\C)=C\C1C(C)(C)[C@H]1C(=O)O[C@@H]2C(C)=C(C(=O)C2)CC=CC=C
Aflatoksin B1 (C17H12O6) Molecular structure of aflatoxin B1 O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5
Glukose (glucopyranose) (C6H12O6) Molecular structure of glucopyranose OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
Bergenin (cuscutin) (et resin) (C14H16O9) Molecular structure of cuscutine (bergenin) OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2
Et feromon fra den kaliforniske skjoldlus (3Z,6R)-3-methyl-6-(prop-1-en-2-yl)deca-3,9-dien-1-yl acetate CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C
2S,5R-Chalcogran: Et feromon fra barkbillen Pityogenes chalcographus [1] (2S,5R)-2-ethyl-1,6-dioxaspiro[4.4]nonane CC[C@H](O1)CC[C@@]12CCCO2
Vanillin Molecular structure of vanillin O=Cc1ccc(O)c(OC)c1
Melatonin (C13H16N2O2) Molecular structure of melatonin CC(=O)NCCC1=CNc2c1cc(OC)cc2
Flavopereirin (C17H15N2) Molecular structure of flavopereirin CCc(c1)ccc2[n+]1ccc3c2Nc4c3cccc4
Nikotin (C10H14N2) Molecular structure of nicotine CN1CCC[C@H]1c2cccnc2
Alfa-thujon (C10H16O) Molecular structure of thujone CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
Thiamin (C12H17N4OS+)
(vitamin B1)
SMolecular structure of thiamin OCCc1c(C)[n+](=cs1)Cc2cnc(C)nc(N)2


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Referencer[redigér | redigér wikikode]

  1. Byers, J. A.; Birgersson, G.; Löfqvist, J.; Appelgren, M.; Bergström, G. (1990). "Isolation of pheromone synergists of bark beetle, Pityogenes chalcographus, from complex insect-plant odors by fractionation and subtractive-combination bioassay". Journal of Chemical Ecology 16 (3): 861–76. http://www.chemical-ecology.net/pdf/Byersetal1990a.pdf. Hentet May 12, 2012. 

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