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1-HYDROXY-3-[METHYL-(2-(4-CHLOROPHENYSULFANYLETHYL))-AMINO]-PROPYLIDENE-1,1-BISPHOSPHONIC-ACID
SpectraBase Compound ID 6y7njT1U6h0
InChI InChI=1S/C13H22ClNO7P2S/c1-15(8-2-10-25-12-5-3-11(14)4-6-12)9-7-13(16,23(17,18)19)24(20,21)22/h3-6,16H,2,7-10H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKey BHOLRSHAOLPRGS-UHFFFAOYSA-N
Mol Weight 433.78 g/mol
Molecular Formula C13H22ClNO7P2S
Exact Mass 433.028075 g/mol

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DjEtEuy9eFp
Name 1-HYDROXY-3-[METHYL-(2-(4-CHLOROPHENYSULFANYLETHYL))-AMINO]-PROPYLIDENE-1,1-BISPHOSPHONIC-ACID
Compound Number 5 S
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C13H18ClNO7P2S
InChI InChI=1S/C13H22ClNO7P2S/c1-15(8-2-10-25-12-5-3-11(14)4-6-12)9-7-13(16,23(17,18)19)24(20,21)22/h3-6,16H,2,7-10H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKey BHOLRSHAOLPRGS-UHFFFAOYSA-N
Literature Reference Author L.WIDLER,K.A.JAEGGI,M.GLATT,K.MUELLER,R.BACHMANN,M.BISPING,A .R.BORN,R.CORTESI,G.
Literature Reference Citation J.MED.CHEM.,45,3721(2002)
Literature Reference DOI 10.1021/jm020819i
Solvent NAOD:D2O=1:20
Source File Reference UWLU53051