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SYMPLOSTATIN-3;MAJOR-CONFORMER
SpectraBase Compound ID CqFDxJKpp9w
InChI InChI=1S/C40H66N4O9/c1-13-26(6)35(43(10)38(47)33(24(2)3)41-37(46)34(25(4)5)42(8)9)30(51-11)23-32(45)44-21-17-20-29(44)36(52-12)27(7)40(50)53-31(39(48)49)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,46)(H,48,49)/t26-,27+,29-,30+,31+,33-,34-,35-,36+/m1/s1
InChIKey PFMWLSLCVYOPSJ-CIMAXFCCSA-N
Mol Weight 747.0 g/mol
Molecular Formula C40H66N4O9
Exact Mass 746.48298 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GlGZK6jhhZW
Name SYMPLOSTATIN-3;MINOR-CONFORMER
Compound Number 1
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C40H66N4O9
InChI InChI=1S/C40H66N4O9/c1-13-26(6)35(43(10)38(47)33(24(2)3)41-37(46)34(25(4)5)42(8)9)30(51-11)23-32(45)44-21-17-20-29(44)36(52-12)27(7)40(50)53-31(39(48)49)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,46)(H,48,49)/t26-,27+,29-,30+,31+,33-,34-,35-,36+/m1/s1
InChIKey PFMWLSLCVYOPSJ-CIMAXFCCSA-N
Literature Reference Author H.LUESCH,W.Y.YOSHIDA,R.E.MOORE,V.J.PAUL,S.L.MOOBERRY,T.H.COR BETT
Literature Reference Citation J.NAT.PROD.,65,16(2002)
Literature Reference DOI 10.1021/np010317s
Molecular Weight 746.985 g/mol
Solvent CD3OD
Source File Reference UWSI2615