SMILES
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
| 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) |  (c) I, Schtone, CC BY-SA 3.0 | CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO |
| Pyrethrin II (C22H28O5) |  | 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) |  | O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5 |
| Glukose (glucopyranose) (C6H12O6) |  | OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 |
| Bergenin (cuscutin) (et resin) (C14H16O9) |  | 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 |  | 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](/Media/Fil:2S%2c5R-chalcogran-skeletal.svg) | CC[C@H](O1)CC[C@@]12CCCO2 |
| Vanillin |  | O=Cc1ccc(O)c(OC)c1 |
| Melatonin (C13H16N2O2) |  | CC(=O)NCCC1=CNc2c1cc(OC)cc2 |
| Flavopereirin (C17H15N2) |  | CCc(c1)ccc2[n+]1ccc3c2Nc4c3cccc4 |
| Nikotin (C10H14N2) |  | CN1CCC[C@H]1c2cccnc2 |
| Alfa-thujon (C10H16O) |  | CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 |
| Thiamin (C12H17N4OS+) (vitamin B1) |  | OCCc1c(C)[n+](=cs1)Cc2cnc(C)nc(N)2 |
Referencer
- ^ 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" (PDF). Journal of Chemical Ecology. 16 (3): 861-76. Hentet 12. maj 2012.
Eksterne henvisninger
- "SMILES – A Simplified Chemical Language"
- The OpenSMILES home page
- "SMARTS – En SMILES udvidelse"
- Daylight SMILES tutorial
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Chem template.svg
Chemistry, Chemical Template
Chemistry, Chemical Template
Alpha-thujone.svg
Forfatter/Opretter: Oiseau Furtif (Stealth Bird), Licens: CC BY-SA 3.0
Topological structure of alpha-thujone, an toxic terpenoid.
Forfatter/Opretter: Oiseau Furtif (Stealth Bird), Licens: CC BY-SA 3.0
Topological structure of alpha-thujone, an toxic terpenoid.
Pyrethrin-II-2D-skeletal.svg
Forfatter/Opretter: Charlesy, Licens: CC0
Chemical structure of pyrethrin II.
Forfatter/Opretter: Charlesy, Licens: CC0
Chemical structure of pyrethrin II.
Nicotine.svg
2D structure of cholinergic drug nicotine
2D structure of cholinergic drug nicotine
Pheromone cochenille californienne.svg
Forfatter/Opretter: User:Oiseau Furtif, Licens: CC BY-SA 4.0
Topological representation of an californian scale insect pheromon.
Forfatter/Opretter: User:Oiseau Furtif, Licens: CC BY-SA 4.0
Topological representation of an californian scale insect pheromon.
Thiamin.svg
Structure of thiamine
Structure of thiamine
2S,5R-chalcogran-skeletal.svg
Topological representation of the 2S,5R isomere of Chalcogran (the most active): (2S,5R)-2-ethyl-1,6-dioxaspiro[4.4]nonane, a pheromon of the bark beetle Pityogenes chalcographus (Coleoptera: Scolytidae).
Topological representation of the 2S,5R isomere of Chalcogran (the most active): (2S,5R)-2-ethyl-1,6-dioxaspiro[4.4]nonane, a pheromon of the bark beetle Pityogenes chalcographus (Coleoptera: Scolytidae).
Cuscutine.svg
2D structure of Cuscutin, alias Bergein, a resin constituant, from Bergenia crassifolia (Siberian Tea) and purpurascens, Astilbe thunbergii (Ostrich Plume) and Casealpinia digyna (among other things).
2D structure of Cuscutin, alias Bergein, a resin constituant, from Bergenia crassifolia (Siberian Tea) and purpurascens, Astilbe thunbergii (Ostrich Plume) and Casealpinia digyna (among other things).
Vanillin.svg
Chemical structure of vanillin.
Chemical structure of vanillin.
Flavopereirine.svg
Forfatter/Opretter: Oiseau Furtif (Stealth Bird), Licens: CC BY-SA 3.0
2D structure of Flavopereirine, an beta-carboline alcaloid from Geissospermum vellosii and Pao Pereira.
Forfatter/Opretter: Oiseau Furtif (Stealth Bird), Licens: CC BY-SA 3.0
2D structure of Flavopereirine, an beta-carboline alcaloid from Geissospermum vellosii and Pao Pereira.
Melatonin2.svg
Structure of melatonine (N-acetyl-5-methoxytryptamine)
Structure of melatonine (N-acetyl-5-methoxytryptamine)