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TOLYTOXIN-23-ACETATE;COMFORMER-1

View entire compound with spectra: 2 NMR

TOLYTOXIN-23-ACETATE;COMFORMER-1
SpectraBase Compound ID I6q2mhwYe2T
InChI InChI=1S/C48H77NO14/c1-29-17-20-44(54)63-47(34(6)46(61-35(7)51)30(2)18-19-38(52)32(4)45(59-13)31(3)21-22-49(8)28-50)33(5)40(55-9)26-43(58-12)48(27-60-48)42(57-11)25-37-16-14-15-36(62-37)24-41(56-10)39(53)23-29/h14-15,17,20-23,28,30-34,36-37,39-43,45-47,53H,16,18-19,24-27H2,1-13H3/b20-17+,22-21+,29-23+
InChIKey XRFUHBYDYDAOID-SOQXAOFBSA-N
Mol Weight 892.1 g/mol
Molecular Formula C48H77NO14
Exact Mass 891.534406 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IVJwA2EWh1X
Name TOLYTOXIN-23-ACETATE;COMFORMER-1
Compound Number 7
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C48H77NO14
InChI InChI=1S/C48H77NO14/c1-29-17-20-44(54)63-47(34(6)46(61-35(7)51)30(2)18-19-38(52)32(4)45(59-13)31(3)21-22-49(8)28-50)33(5)40(55-9)26-43(58-12)48(27-60-48)42(57-11)25-37-16-14-15-36(62-37)24-41(56-10)39(53)23-29/h14-15,17,20-23,28,30-34,36-37,39-43,45-47,53H,16,18-19,24-27H2,1-13H3/b20-17+,22-21+,29-23+
InChIKey XRFUHBYDYDAOID-SOQXAOFBSA-N
Literature Reference Author Y.NAKAO,W.Y.YOSHIDA,C.M.SZABO,B.J.BAKER,P.J.SCHEUER
Literature Reference Citation J.ORG.CHEM.,63,3272(1998)
Literature Reference DOI 10.1021/jo9719867
Molecular Weight 892.138 g/mol
Sample ID 37382
Solvent CD3CN