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CYANOPEPTOLIN_1020;HEXANOIC_ACID-GLU-N-[-O-THR-ARG-AHP-PHE-N-ME-TYR-VAL-]
SpectraBase Compound ID Ddn2PrYgA22
InChI InChI=1S/C50H72N10O13/c1-6-7-9-16-38(62)54-34(22-24-40(64)65)44(67)58-42-29(4)73-49(72)41(28(2)3)57-45(68)36(26-31-17-19-32(61)20-18-31)59(5)48(71)37(27-30-13-10-8-11-14-30)60-39(63)23-21-35(47(60)70)56-43(66)33(55-46(42)69)15-12-25-53-50(51)52/h8,10-11,13-14,17-20,28-29,33-37,39,41-42,61,63H,6-7,9,12,15-16,21-27H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1
InChIKey NYXUAFLMUQAJPS-AYGLBTBXSA-N
Mol Weight 1021.2 g/mol
Molecular Formula C50H72N10O13
Exact Mass 1020.528032 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Rr4iNwvucV
Name CYANOPEPTOLIN_1020;HEXANOIC_ACID-GLU-N-[-O-THR-ARG-AHP-PHE-N-ME-TYR-VAL-]
Compound Number 1
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C50H72N10O13
InChI InChI=1S/C50H72N10O13/c1-6-7-9-16-38(62)54-34(22-24-40(64)65)44(67)58-42-29(4)73-49(72)41(28(2)3)57-45(68)36(26-31-17-19-32(61)20-18-31)59(5)48(71)37(27-30-13-10-8-11-14-30)60-39(63)23-21-35(47(60)70)56-43(66)33(55-46(42)69)15-12-25-53-50(51)52/h8,10-11,13-14,17-20,28-29,33-37,39,41-42,61,63H,6-7,9,12,15-16,21-27H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1
InChIKey NYXUAFLMUQAJPS-AYGLBTBXSA-N
Literature Reference Author K.GADEMANN,C.PORTMANN,J.F.BLOM,M.ZEDER,F.JUETTNER
Literature Reference Citation J.NAT.PROD.,73,980(2010)
Literature Reference DOI 10.1021/np900818c
Molecular Weight 1021.181 g/mol
Sample ID 35600
Solvent DMSO-D6