John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=1207WMjLmUU SpectraBase Spectrum ID=LkeVKfNLNga

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DEOLIOSYL-3-C-ALPHA-L-DIGITOXOSYL_MITHRAMYCIN
SpectraBase Compound ID 1207WMjLmUU
InChI InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21+,22+,23+,24+,27-,28-,30+,31+,32-,33+,34-,35+,36-,37-,41+,42-,43+,44+,45+,49+,50-,51+,52-/m0/s1
InChIKey CFCUWKMKBJTWLW-SNCHJSEFSA-N
Mol Weight 1085.2 g/mol
Molecular Formula C52H76O24
Exact Mass 1084.472654 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LkeVKfNLNga
Name DEOLIOSYL-3-C-ALPHA-L-DIGITOXOSYL_MITHRAMYCIN
Compound Number 2
Copyright Copyright © 2016-2020 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C52H76O24
InChI InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21+,22+,23+,24+,27-,28-,30+,31+,32-,33+,34-,35+,36-,37-,41+,42-,43+,44+,45+,49+,50-,51+,52-/m0/s1
InChIKey CFCUWKMKBJTWLW-SNCHJSEFSA-N
Literature Reference Author I.BAIG,M.PEREZ,A.F.BRANA,R.GOMATHINAYAGAM,C.DAMODARAN,J.A.SA LAS,C.MENDEZ,J.ROHR
Literature Reference Citation J.NAT.PROD.,71,199(2008)
Literature Reference DOI 10.1021/np0705763
Molecular Weight 1085.161 g/mol
Sample ID 27375
Solvent C5D5N
SpectraBase Batch ID AWgvxPJP5O