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JBIR-95;PAA-VAL-CYA-ALA2-HLE-GLY-ALA1-PHE
SpectraBase Compound ID BZqXthLjSpb
InChI InChI=1S/C39H55N7O13S/c1-21(2)31(45-29(47)18-26-15-11-8-12-16-26)38(54)44-28(20-60(57,58)59)36(52)42-24(6)35(51)46-32(33(49)22(3)4)37(53)40-19-30(48)41-23(5)34(50)43-27(39(55)56)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,31-33,49H,17-20H2,1-6H3,(H,40,53)(H,41,48)(H,42,52)(H,43,50)(H,44,54)(H,45,47)(H,46,51)(H,55,56)(H,57,58,59)/t23-,24+,27+,28-,31+,32-,33+/m1/s1
InChIKey LDYZAOFAJYXPFY-LVIJEMCTSA-N
Mol Weight 862.0 g/mol
Molecular Formula C39H55N7O13S
Exact Mass 861.357856 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5FD1gCGuYYk
Name JBIR-95;PAA-VAL-CYA-ALA2-HLE-GLY-ALA1-PHE
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C39H55N7O13S
InChI InChI=1S/C39H55N7O13S/c1-21(2)31(45-29(47)18-26-15-11-8-12-16-26)38(54)44-28(20-60(57,58)59)36(52)42-24(6)35(51)46-32(33(49)22(3)4)37(53)40-19-30(48)41-23(5)34(50)43-27(39(55)56)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,31-33,49H,17-20H2,1-6H3,(H,40,53)(H,41,48)(H,42,52)(H,43,50)(H,44,54)(H,45,47)(H,46,51)(H,55,56)(H,57,58,59)/t23-,24+,27+,28-,31+,32-,33+/m1/s1
InChIKey LDYZAOFAJYXPFY-LVIJEMCTSA-N
Literature Reference Author M.IZUMIKAWA,M.TAKAGI,K.SHIN-YA
Literature Reference Citation J.NAT.PROD.,75,280(2012)
Literature Reference DOI 10.1021/np2008279
Molecular Weight 861.965 g/mol
Sample ID 40084
Solvent DMSO-D6