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Rofecoxib
SpectraBase Compound ID 7bq6XTVIy1O
InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey RZJQGNCSTQAWON-UHFFFAOYSA-N
Mol Weight 314.36 g/mol
Molecular Formula C17H14O4S
Exact Mass 314.06128 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4dVffozPW3I
Name ROFECOXIB;4-[4-(METHYLSULPHONYL)-PHENYL]-3-PHENYL-FURAN-2-ONE
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C17H14O4S
InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey RZJQGNCSTQAWON-UHFFFAOYSA-N
Literature Reference Author K.V.S.R.K.REDDY,J.M.BABU,P.K.DUBEY,B.C.SEKHAR,G.O.REDDY,K.VY AS
Literature Reference Citation J.PHARM.BIOM.ANAL.,29,355(2002)
Literature Reference DOI 10.1016/s0731-7085(02)00034-1
Molecular Weight 314.356 g/mol
Solvent CDCl3_OR_DMSO-D6
Source File Reference UWMZ45109