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BIOT-4-(PARA);4-[5-(2-OXO-HEXAHYDROTHIENO-[3,4-D]-IMIDAZOL-6-YL)-PENTANOYLAMINO]-BENZOIC-ACID
SpectraBase Compound ID 9hbFsbU5bFT
InChI InChI=1S/C17H21N3O4S/c21-14(18-11-7-5-10(6-8-11)16(22)23)4-2-1-3-13-15-12(9-25-13)19-17(24)20-15/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H,22,23)(H2,19,20,24)/t12-,13-,15-/m0/s1
InChIKey PVMDAMXGKHIMSQ-YDHLFZDLSA-N
Mol Weight 363.43 g/mol
Molecular Formula C17H21N3O4S
Exact Mass 363.125277 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 99nL82vz43Y
Name BIOT-4-(PARA);4-[5-(2-OXO-HEXAHYDROTHIENO-[3,4-D]-IMIDAZOL-6-YL)-PENTANOYLAMINO]-BENZOIC-ACID
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C17H21N3O4S
InChI InChI=1S/C17H21N3O4S/c21-14(18-11-7-5-10(6-8-11)16(22)23)4-2-1-3-13-15-12(9-25-13)19-17(24)20-15/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H,22,23)(H2,19,20,24)/t12-,13-,15-/m0/s1
InChIKey PVMDAMXGKHIMSQ-YDHLFZDLSA-N
Literature Reference Author M.SKANDER,N.HUMBERT,J.COLLOT,J.GRADINARU,G.KLEIN,A.LOOSLI,J. SAUSER,A.ZOCCHI,F.GI
Literature Reference Citation J.AM.CHEM.SOC.,126,14411(2004)
Literature Reference DOI 10.1021/ja0476718
Molecular Weight 363.431 g/mol
Solvent DMSO-D6
Source File Reference UWVN32482