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6-([(1E)-5-Methyl-1-(trifluoromethyl)-1-hexen-3-ynyl]sulfanyl)-9H-purine

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6-([(1E)-5-Methyl-1-(trifluoromethyl)-1-hexen-3-ynyl]sulfanyl)-9H-purine
SpectraBase Compound ID 7GqFdcAY1E
InChI InChI=1S/C13H11F3N4S/c1-8(2)4-3-5-9(13(14,15)16)21-12-10-11(18-6-17-10)19-7-20-12/h5-8H,1-2H3,(H,17,18,19,20)/b9-5+
InChIKey LALOKWDAMVQMEO-WEVVVXLNSA-N
Mol Weight 312.31 g/mol
Molecular Formula C13H11F3N4S
Exact Mass 312.065652 g/mol

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9QbI0UVPkrr
Name (E)-S-(1,1,1-TRIFLUORO-6-METHYL-2-HEPTEN-4-YN-2-YL)-6-MERCAPTOPURINE
Comments SCALE INVERTED;RA-2306 (RUSSIAN)
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C13H11F3N4S
InChI InChI=1S/C13H11F3N4S/c1-8(2)4-3-5-9(13(14,15)16)21-12-10-11(18-6-17-10)19-7-20-12/h5-8H,1-2H3,(H,17,18,19,20)/b9-5+
InChIKey LALOKWDAMVQMEO-WEVVVXLNSA-N
Instrument Name SEE COMMENT
Literature Reference E.S.TURBANOVA, N.A.ORLOVA, E.V.RATSINO, L.B.SOKOLOV (1981)Zhurn.Org.Khim.(Russ. Lang.): v.17, N4, 736-740.
NMR Standard -CF3COOH external
Observed nucleus 19F
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent not reported