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19/12/2012 21:27:48
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Rutaecarpine structure is incorrect for this entry The correct formula is C18H13N3O. Please refer to PubChem CID 65752 Crystal structure provided by Fujii, I.; Kobayashi, Y.; Hirayama, N. Molecular Structure of Two Alkaloids, Evodiamine and rutaecarpine, from Evodia Fruit. Z. Kristallogr. 2000, 215, 762-765. Canonical SMILES : C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4 InChI: InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N The first two synonyms are also incorrect based on the corrected structure.
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