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(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-(benzyl)-6,9,12-triketo-3,3,14,14-tetramethyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

Compound with spectra: 1 NMR

(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-(benzyl)-6,9,12-triketo-3,3,14,14-tetramethyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
SpectraBase Compound ID BXgcXLGuPkf
InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1
InChIKey MCMMCRYPQBNCPH-WMIMKTLMSA-N
Mol Weight 645.8 g/mol
Molecular Formula C30H39N5O7S2
Exact Mass 645.229091 g/mol
Enantiomer InChIKey MCMMCRYPQBNCPH-LUGTWXOSSA-N

View Spectrum of (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-(benzyl)-6,9,12-triketo-3,3,14,14-tetramethyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

13C NMR Spectrum
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Solvent DMSO-D6
[D-PEN(2),D-PEN(5)]-ENKEPHALIN;DPDPE
6-DEOXY-6-(L-TRIOSYLGLYCYLGLYCYL-L-PHENYLALANYL-L-LEUCYLAMINO)-ALPHA-D-GLUCOPYRANOSE
6-DEOXY-6-(L-TRIOSYLGLYCYLGLYCYL-L-PHENYLALANYL-L-LEUCYLAMINO)-BETA-D-GLUCOPYRANOSE
KAHALALIDE_X
Hexapeptide boc-leu-tyr(bzl)-leu-val-cys(set)-gly-04
CHBA-(NO2)NLE-PHE-VAL-OME
CITRUSIN-I
Polymyxin B sulfate salt
JBIR-78;PAA-VAL-ASP-ALA2-HLE-GLY-ALA1-PHE
CHPCA-(NO2)NLE-PHE-VAL-OME
Title Journal or Book Year
Conformational Determinants of Agonist versus Antagonist Properties of [d-Pen2,d-Pen5]Enkephalin (DPDPE) Analogs at Opioid Receptors. Comparison of X-ray Crystallographic Structure, Solution1H NMR Data, and Molecular Dynamic Simulations of [l-Ala3]DPDPE and [d-Ala3]DPDPE Journal of the American Chemical Society 1996
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