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8-O-(7-TERT.-BUTOXYCARBONYLAMINOHEPTANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN
SpectraBase Compound ID FDlDwWbT1ha
InChI InChI=1S/C42H65NO14/c1-11-13-14-15-18-22-30(46)53-34-32-31(26(4)33(34)54-36(47)25(3)12-2)35-42(51,41(10,50)37(48)55-35)28(24-40(32,9)56-27(5)44)52-29(45)21-19-16-17-20-23-43-38(49)57-39(6,7)8/h12,28,32-35,50-51H,11,13-24H2,1-10H3,(H,43,49)/b25-12-/t28-,32+,33-,34-,35-,40-,41+,42+/m0/s1
InChIKey XGYRUNFHSRJRJR-GZHGBNTOSA-N
Mol Weight 808.0 g/mol
Molecular Formula C42H65NO14
Exact Mass 807.440506 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HV2ueZNOblu
Name 8-O-(7-TERT.-BUTOXYCARBONYLAMINOHEPTANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN
Compound Number 13G
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C42H65NO14
InChI InChI=1S/C42H65NO14/c1-11-13-14-15-18-22-30(46)53-34-32-31(26(4)33(34)54-36(47)25(3)12-2)35-42(51,41(10,50)37(48)55-35)28(24-40(32,9)56-27(5)44)52-29(45)21-19-16-17-20-23-43-38(49)57-39(6,7)8/h12,28,32-35,50-51H,11,13-24H2,1-10H3,(H,43,49)/b25-12-/t28-,32+,33-,34-,35-,40-,41+,42+/m0/s1
InChIKey XGYRUNFHSRJRJR-GZHGBNTOSA-N
Literature Reference Author C.M.JAKOBSEN,S.R.DENMEADE,J.T.ISAACS,A.GADY,C.E.OLSEN,S.B.CH RISTENSEN
Literature Reference Citation J.MED.CHEM.,44,4696(2001)
Literature Reference DOI 10.1021/jm010985a
Molecular Weight 807.976 g/mol
Sample ID 45249
Solvent CDCl3