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5-[2-OXO-HEXAHYDRO-THIENO-[3,4-D]-IMIDAZOL-4-YL]-PENTANOIC-ACID-6-[2-[2,3-DICHLORO-4-(2-METHYLENEBUTYRYL)-PHENOXY]-ACETYLAMINO]-HEXYL]-AMIDE

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5-[2-OXO-HEXAHYDRO-THIENO-[3,4-D]-IMIDAZOL-4-YL]-PENTANOIC-ACID-6-[2-[2,3-DICHLORO-4-(2-METHYLENEBUTYRYL)-PHENOXY]-ACETYLAMINO]-HEXYL]-AMIDE
SpectraBase Compound ID JydXqjapdTG
InChI InChI=1S/C29H40Cl2N4O6S/c1-3-18(2)28(38)19-12-13-21(26(31)25(19)30)40-16-23(36)32-14-8-4-5-9-15-33-41-24(37)11-7-6-10-22-27-20(17-42-22)34-29(39)35-27/h12-13,20,22,27,33H,2-11,14-17H2,1H3,(H,32,36)(H2,34,35,39)/t20-,22-,27-/m0/s1
InChIKey OXUQVRKCJDJDNP-CLHVYKLBSA-N
Mol Weight 643.6 g/mol
Molecular Formula C29H40Cl2N4O6S
Exact Mass 642.204562 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JWxBpMYHrb5
Name 5-[2-OXO-HEXAHYDRO-THIENO-[3,4-D]-IMIDAZOL-4-YL]-PENTANOIC-ACID-6-[2-[2,3-DICHLORO-4-(2-METHYLENEBUTYRYL)-PHENOXY]-ACETYLAMINO]-HEXYL]-AMIDE
Compound Number 24
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C29H40Cl2N4O6S
InChI InChI=1S/C29H40Cl2N4O6S/c1-3-18(2)28(38)19-12-13-21(26(31)25(19)30)40-16-23(36)32-14-8-4-5-9-15-33-41-24(37)11-7-6-10-22-27-20(17-42-22)34-29(39)35-27/h12-13,20,22,27,33H,2-11,14-17H2,1H3,(H,32,36)(H2,34,35,39)/t20-,22-,27-/m0/s1
InChIKey OXUQVRKCJDJDNP-CLHVYKLBSA-N
Literature Reference Author M.A.DUDE,U.KAEPPLER,M.HERB,M.SCHILLER,F.SCHULZ,B.VEDDER,S.HE PPNER,G.PRADEL,J.GUT
Literature Reference Citation MOLECULES,14,19(2009)
Literature Reference DOI 10.3390/molecules14010019
Molecular Weight 643.626 g/mol
Sample ID 69007
Solvent DMSO-D6