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ISOBETANIN
SpectraBase Compound ID BeSCseVhCgb
InChI InChI=1S/C25H30N2O13/c1-10(22(33)34)4-12-7-17(39-25-21(32)20(31)19(30)18(9-28)40-25)16(29)8-13(12)26-3-2-11-5-14(23(35)36)27-15(6-11)24(37)38/h2-3,5,7-8,10,15,18-21,25,27-32H,4,6,9H2,1H3,(H,33,34)(H,35,36)(H,37,38)/p+1/b11-2+,26-3+/t10-,15-,18+,19+,20-,21+,25+/m0/s1
InChIKey IPIMWOODIWSPPC-LBRLOOKTSA-O
Mol Weight 567.52 g/mol
Molecular Formula C25H31N2O13
Exact Mass 567.182614 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L5fvolD4UgD
Name ISOBETANIN
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C25H31N2O13
InChI InChI=1S/C25H30N2O13/c1-10(22(33)34)4-12-7-17(39-25-21(32)20(31)19(30)18(9-28)40-25)16(29)8-13(12)26-3-2-11-5-14(23(35)36)27-15(6-11)24(37)38/h2-3,5,7-8,10,15,18-21,25,27-32H,4,6,9H2,1H3,(H,33,34)(H,35,36)(H,37,38)/p+1/b11-2+,26-3+/t10-,15-,18+,19+,20-,21+,25+/m0/s1
InChIKey IPIMWOODIWSPPC-LBRLOOKTSA-O
Literature Reference Author F.C.STINTZING,J.CONRAD,I.KLAIBER,U.BEIFUSS,R.CARLE
Literature Reference Citation PHYTOCHEM.,65,415(2004)
Literature Reference DOI 10.1016/j.phytochem.2003.10.029
Molecular Weight 567.527 g/mol
Solvent D2O
Source File Reference UWLU34590