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(6-S,9-S,12-S)-((E)-4-ETHOXY-4-OXOBUT-2-ENYL)_12-(3-AMINO-3-OXOPROPYL)-9-ISOBUTYL-2,2,6-TRIMETHYL-4,7,10-TRIOXO-3-OXA-5,8,11-TRIAZATRIDECAN-13-OAT

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(6-S,9-S,12-S)-((E)-4-ETHOXY-4-OXOBUT-2-ENYL)_12-(3-AMINO-3-OXOPROPYL)-9-ISOBUTYL-2,2,6-TRIMETHYL-4,7,10-TRIOXO-3-OXA-5,8,11-TRIAZATRIDECAN-13-OAT
SpectraBase Compound ID 7AAWsdI3XQ0
InChI InChI=1S/C25H42N4O9/c1-8-36-20(31)10-9-13-37-23(34)17(11-12-19(26)30)28-22(33)18(14-15(2)3)29-21(32)16(4)27-24(35)38-25(5,6)7/h9-10,15-18H,8,11-14H2,1-7H3,(H2,26,30)(H,27,35)(H,28,33)(H,29,32)/b10-9+/t16-,17-,18-/m0/s1
InChIKey OKGDDOJIVCZNLS-GIGACSBGSA-N
Mol Weight 542.6 g/mol
Molecular Formula C25H42N4O9
Exact Mass 542.295179 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 344bqrz7dl6
Name (6-S,9-S,12-S)-((E)-4-ETHOXY-4-OXOBUT-2-ENYL)_12-(3-AMINO-3-OXOPROPYL)-9-ISOBUTYL-2,2,6-TRIMETHYL-4,7,10-TRIOXO-3-OXA-5,8,11-TRIAZATRIDECAN-13-OAT
Compound Number 30
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C25H42N4O9
InChI InChI=1S/C25H42N4O9/c1-8-36-20(31)10-9-13-37-23(34)17(11-12-19(26)30)28-22(33)18(14-15(2)3)29-21(32)16(4)27-24(35)38-25(5,6)7/h9-10,15-18H,8,11-14H2,1-7H3,(H2,26,30)(H,27,35)(H,28,33)(H,29,32)/b10-9+/t16-,17-,18-/m0/s1
InChIKey OKGDDOJIVCZNLS-GIGACSBGSA-N
Literature Reference Author A.BREUNING,B.DEGEL,F.SCHULZ,C.BUECHOLD,M.STEMPKA,U.MACHON,S. HEPPNER,C.GELHAUS,M.
Literature Reference Citation J.MED.CHEM.,53,1951(2010)
Literature Reference DOI 10.1021/jm900946n
Molecular Weight 542.630 g/mol
Solvent CDCl3
Source File Reference UWMZ46509