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4-[3-[1-(4-BENZYL)-PIPERIDINYL]-PROPIONYL]-7-METHOXY-2,3,4,5-TETRAHYDRO-1,4-BENZOTHIAZEPINE;JTV-519
SpectraBase Compound ID EdYLjWn3SZL
InChI InChI=1S/2C25H32N2O2S/c2*1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2*2-8,18,21H,9-17,19H2,1H3
InChIKey WAKAVKZECSHWCB-UHFFFAOYSA-N
Mol Weight 849.2 g/mol
Molecular Formula C50H64N4O4S2
Exact Mass 848.436899 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GTiEl9CD3zF
Name 4-[3-[1-(4-BENZYL)-PIPERIDINYL]-PROPIONYL]-7-METHOXY-2,3,4,5-TETRAHYDRO-1,4-BENZOTHIAZEPINE;JTV-519
Compound Number 1
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C50H64N4O4S2
InChI InChI=1S/2C25H32N2O2S/c2*1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2*2-8,18,21H,9-17,19H2,1H3
InChIKey WAKAVKZECSHWCB-UHFFFAOYSA-N
Literature Reference Author M.THEVIS,S.BEUCK,A.THOMAS,M.KOHLER,N.SCHLOERER,I.VAJIALA,W.S CHAENZER
Literature Reference Citation DRUG.TEST.ANAL.,1,32(2009)
Literature Reference DOI 10.1002/dta.13
Molecular Weight 849.203 g/mol
Sample ID 72201
Solvent CDCl3