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(4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-(benzyl)-6,9,12-triketo-3,3,10,14,14-pentamethyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

Compound with spectra: 1 NMR

(4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-(benzyl)-6,9,12-triketo-3,3,10,14,14-pentamethyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
SpectraBase Compound ID LJP8UlszOJU
InChI InChI=1S/C31H41N5O7S2/c1-17-25(38)34-22(16-18-9-7-6-8-10-18)27(40)36-24(29(42)43)31(4,5)45-44-30(2,3)23(28(41)33-17)35-26(39)21(32)15-19-11-13-20(37)14-12-19/h6-14,17,21-24,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21-,22-,23-,24-/m0/s1
InChIKey MHBICIILIUROKI-KELSAIANSA-N
Mol Weight 659.8 g/mol
Molecular Formula C31H41N5O7S2
Exact Mass 659.244741 g/mol
Enantiomer InChIKey MHBICIILIUROKI-WTZFPKOTSA-N

View Spectrum of (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-(benzyl)-6,9,12-triketo-3,3,10,14,14-pentamethyl-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
(4S,7S,10R,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-(benzyl)-6,9,12-triketo-3,3,10,14,14-pentamethyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
CORDYCOMMUNIN
CYCLO-(GLY-ASP-LEU-THR-VAL-TYR-PHE)
PAECILODEPSIPEPTIDE_A
JBIR-95;PAA-VAL-CYA-ALA2-HLE-GLY-ALA1-PHE
SCOPULARIDE_B;CYCLO-(3-HYDROXY-4-METHYLOCTANOYL-GLY-L-VYL-D-LEU-L-ALA-L-PHE)
ARENAMIDE_B
L-TYROSINE, N-[N-[N-[N-(3-AMINO-2-HYDROXY-1-OXODECYL)-L-ALANYL-L-VALYL]-N-METHYL-L-TYROSYL]-
SCOPULARIDE_A;CYCLO-(3-HYDROXY-4-METHYLDECANOYL-GLY-L-VYL-D-LEU-L-ALA-L-PHE)
ARENAMIDE_A
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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