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CASEABORIN-C;NSC-#703077
SpectraBase Compound ID Fr9nZTyi4O3
InChI InChI=1S/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(39-27(36)21-8-10-22(34)11-9-21)31-24(15-23(35)16-25(30)31)28(37-19(4)32)40-29(31)38-20(5)33/h7-12,15,18,23,25-26,28-29,34-35H,1,13-14,16H2,2-6H3/b17-12+/t18-,23+,25+,26+,28+,29-,30-,31-/m1/s1
InChIKey CIQOXQMVAFIWID-VICZHGOXSA-N
Mol Weight 554.6 g/mol
Molecular Formula C31H38O9
Exact Mass 554.251583 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AIh8dBliHSS
Name CASEABORIN-C;NSC-#703077
Compound Number 3
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H38O9
InChI InChI=1S/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(39-27(36)21-8-10-22(34)11-9-21)31-24(15-23(35)16-25(30)31)28(37-19(4)32)40-29(31)38-20(5)33/h7-12,15,18,23,25-26,28-29,34-35H,1,13-14,16H2,2-6H3/b17-12+/t18-,23+,25+,26+,28+,29-,30-,31-/m1/s1
InChIKey CIQOXQMVAFIWID-VICZHGOXSA-N
Literature Reference Author J.A.BEUTLER,K.L.MCCALL,K.HERBERT,D.L.HERALD,G.R.PETTIT,T.JOH NSON,R.H.SHOEMAKER,M
Literature Reference Citation J.NAT.PROD.,63,657(2000)
Literature Reference DOI 10.1021/np990553r
Molecular Weight 554.637 g/mol
Solvent CDCl3