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CYCLO[-(D-VAL-L-LAC-L-VAL-D-PRO)3-], POTASSIUM CATION
SpectraBase Compound ID AVAA8IiuWvJ
InChI InChI=1S/C54H87N9O15.K/c1-25(2)37-49(70)61-22-16-19-34(61)46(67)58-41(29(9)10)53(74)77-32(14)44(65)56-39(27(5)6)51(72)63-24-18-21-36(63)48(69)60-42(30(11)12)54(75)78-33(15)45(66)57-38(26(3)4)50(71)62-23-17-20-35(62)47(68)59-40(28(7)8)52(73)76-31(13)43(64)55-37;/h25-42H,16-24H2,1-15H3,(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H,59,68)(H,60,69);/q;+1/t31-,32-,33-,34+,35+,36+,37-,38-,39?,40+,41+,42+;/m1./s1
InChIKey MRDOCQHENUSYER-GJCCUZOFSA-N
Mol Weight 1141.4 g/mol
Molecular Formula C54H87KN9O15
Exact Mass 1140.59587 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1nwczgTOpoE
Name CYCLO[-(D-VAL-L-LAC-L-VAL-D-PRO)3-], POTASSIUM CATION
Comments ND
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C54H87KN9O15
InChI InChI=1S/C54H87N9O15.K/c1-25(2)37-49(70)61-22-16-19-34(61)46(67)58-41(29(9)10)53(74)77-32(14)44(65)56-39(27(5)6)51(72)63-24-18-21-36(63)48(69)60-42(30(11)12)54(75)78-33(15)45(66)57-38(26(3)4)50(71)62-23-17-20-35(62)47(68)59-40(28(7)8)52(73)76-31(13)43(64)55-37;/h25-42H,16-24H2,1-15H3,(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H,59,68)(H,60,69);/q;+1/t31-,32-,33-,34+,35+,36+,37-,38-,39?,40+,41+,42+;/m1./s1
InChIKey MRDOCQHENUSYER-GJCCUZOFSA-N
Instrument Name Varian XL-100
Literature Reference T.A.BALASHOVA, L.A.FONINA, A.Z.GUREVICH, N.V.STAROVOITOVA, L.B.SENYAVINA,G.YA.AVOTIN, V.T.IVANOV, YU.A.OVCHINNIKOV (1983) Bioorganich.Khim.(Russ.Lang.): v.9, N7, 883-899.
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent SEE COMMENT