John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=Jo6QTAT7wdF SpectraBase Spectrum ID=28mdAPh49H0

(accessed ).
GRASSYPEPTOLIDE_G
SpectraBase Compound ID Jo6QTAT7wdF
InChI InChI=1S/C59H77N9O9S2/c1-34(2)48-52(71)60-37(6)36(5)59(76)77-47(31-41-25-18-13-19-26-41)57(74)67(10)49(35(3)4)58(75)68-28-20-27-44(68)56(73)66(9)46(30-40-23-16-12-17-24-40)54-62-42(32-79-54)50(69)61-38(7)53-63-43(33-78-53)55(72)65(8)45(51(70)64-48)29-39-21-14-11-15-22-39/h11-19,21-26,34-38,42-49H,20,27-33H2,1-10H3,(H,60,71)(H,61,69)(H,64,70)/t36-,37-,38-,42+,43+,44+,45-,46-,47+,48+,49+/m1/s1
InChIKey ULECEIQKIPOQCI-FIWCYBBESA-N
Mol Weight 1120.4 g/mol
Molecular Formula C59H77N9O9S2
Exact Mass 1119.528569 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 28mdAPh49H0
Name GRASSYPEPTOLIDE_G
Compound Number 2
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C59H77N9O9S2
InChI InChI=1S/C59H77N9O9S2/c1-34(2)48-52(71)60-37(6)36(5)59(76)77-47(31-41-25-18-13-19-26-41)57(74)67(10)49(35(3)4)58(75)68-28-20-27-44(68)56(73)66(9)46(30-40-23-16-12-17-24-40)54-62-42(32-79-54)50(69)61-38(7)53-63-43(33-78-53)55(72)65(8)45(51(70)64-48)29-39-21-14-11-15-22-39/h11-19,21-26,34-38,42-49H,20,27-33H2,1-10H3,(H,60,71)(H,61,69)(H,64,70)/t36-,37-,38-,42+,43+,44+,45-,46-,47+,48+,49+/m1/s1
InChIKey ULECEIQKIPOQCI-FIWCYBBESA-N
Literature Reference Author W.L.POPPLEWELL,R.RATNAYAKE,J.A.WILSON,J.A.BEUTLER,N.H.COLBUR N,C.J.HENRICH,J.B.MC
Literature Reference Citation J.NAT.PROD.,74,1686(2011)
Literature Reference DOI 10.1021/np2005083
Molecular Weight 1120.435 g/mol
Sample ID 39082
Solvent CD3OD
SpectraBase Batch ID BBNwldPykDS