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#9;(2S)-2-[[(2S)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-4-CARBOXYBUTANOYL]-AMINO]-PENTANEDIOIC-ACID
SpectraBase Compound ID FhSJcg7Vxju
InChI InChI=1S/2C25H28N6O9/c2*26-25-30-20-19(23(38)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(36)28-15(7-9-17(32)33)22(37)29-16(24(39)40)8-10-18(34)35/h2*1-2,4-5,11,15-16H,3,6-10H2,(H,28,36)(H,29,37)(H,32,33)(H,34,35)(H,39,40)(H4,26,27,30,31,38)/t2*15-,16-/m00/s1
InChIKey ACTYXUOWVNTAHO-JSWJIAEGSA-N
Mol Weight 1113.06 g/mol
Molecular Formula C50H56N12O18
Exact Mass 1112.383553 g/mol

15N Nuclear Magnetic Resonance (NMR) Chemical Shifts

15N Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FAJMH8jPQWH
Name #9;(2S)-2-[[(2S)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-4-CARBOXYBUTANOYL]-AMINO]-PENTANEDIOIC-ACID
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C50H56N12O18
InChI InChI=1S/2C25H28N6O9/c2*26-25-30-20-19(23(38)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(36)28-15(7-9-17(32)33)22(37)29-16(24(39)40)8-10-18(34)35/h2*1-2,4-5,11,15-16H,3,6-10H2,(H,28,36)(H,29,37)(H,32,33)(H,34,35)(H,39,40)(H4,26,27,30,31,38)/t2*15-,16-/m00/s1
InChIKey ACTYXUOWVNTAHO-JSWJIAEGSA-N
Literature Reference Author O.MICHALAK,M.M.GRUZA,A.WITKOWSKA,I.BUJAK,P.CMOCH
Literature Reference Citation MOLECULES,20,10004(2015)
Literature Reference DOI 10.3390/molecules200610004
Solvent DMSO-D6
Source File Reference UWPA3208