John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=IAHrpGK4gPx SpectraBase Spectrum ID=2Vi3891B0E2

(accessed ).
(1R,2S,4S,5S,6R,7R,9S,10S)-6,15-DIACETOXY-1,2,9-TRIBENZOYLOXY-4-HYDROXY-8-OXO-DIHYDRO-BETA-AGAROFURAN
SpectraBase Compound ID IAHrpGK4gPx
InChI InChI=1S/C40H40O13/c1-23(41)48-22-39-31(51-35(45)26-17-11-7-12-18-26)28(50-34(44)25-15-9-6-10-16-25)21-38(5,47)40(39)32(49-24(2)42)29(37(3,4)53-40)30(43)33(39)52-36(46)27-19-13-8-14-20-27/h6-20,28-29,31-33,47H,21-22H2,1-5H3/t28-,29+,31-,32+,33+,38-,39-,40-/m0/s1
InChIKey UNXHKUBBGHPHHO-CCDDPICNSA-N
Mol Weight 728.7 g/mol
Molecular Formula C40H40O13
Exact Mass 728.246892 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2Vi3891B0E2
Name (1R,2S,4S,5S,6R,7R,9S,10S)-6,15-DIACETOXY-1,2,9-TRIBENZOYLOXY-4-HYDROXY-8-OXO-DIHYDRO-BETA-AGAROFURAN
Compound Number 2
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C40H40O13
InChI InChI=1S/C40H40O13/c1-23(41)48-22-39-31(51-35(45)26-17-11-7-12-18-26)28(50-34(44)25-15-9-6-10-16-25)21-38(5,47)40(39)32(49-24(2)42)29(37(3,4)53-40)30(43)33(39)52-36(46)27-19-13-8-14-20-27/h6-20,28-29,31-33,47H,21-22H2,1-5H3/t28-,29+,31-,32+,33+,38-,39-,40-/m0/s1
InChIKey UNXHKUBBGHPHHO-CCDDPICNSA-N
Literature Reference Author A.G.GONZALEZ,F.M.RODRIGUEZ,I.L.BAZZOCCHI,A.G.RAVELO
Literature Reference Citation J.NAT.PROD.,63,48(2000)
Literature Reference DOI 10.1021/np990322k
Molecular Weight 728.750 g/mol
Solvent CDCl3
Source File Reference UWRU1669
SpectraBase Batch ID 6SUqZ4cqCUM