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5-[5-[3,6,9,12-TETRAOXA-18-AZABICYCLO-[12.3.1]-OCTADECA-1(18),14,16-TRIEN-16-YL]-2-THIENYL]-ISOPHTHALIC-ACID
SpectraBase Compound ID 9hgEkAXXrgY
InChI InChI=1S/2C25H25NO8S/c2*27-24(28)18-9-16(10-19(11-18)25(29)30)22-1-2-23(35-22)17-12-20-14-33-7-5-31-3-4-32-6-8-34-15-21(13-17)26-20/h2*1-2,9-13H,3-8,14-15H2,(H,27,28)(H,29,30)
InChIKey YTANVMHOZDZNKB-UHFFFAOYSA-N
Mol Weight 999.07 g/mol
Molecular Formula C50H50N2O16S2
Exact Mass 998.260176 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2Rk9DAJSO3R
Name 5-[5-[3,6,9,12-TETRAOXA-18-AZABICYCLO-[12.3.1]-OCTADECA-1(18),14,16-TRIEN-16-YL]-2-THIENYL]-ISOPHTHALIC-ACID
Compound Number 17A
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C50H50N2O16S2
InChI InChI=1S/2C25H25NO8S/c2*27-24(28)18-9-16(10-19(11-18)25(29)30)22-1-2-23(35-22)17-12-20-14-33-7-5-31-3-4-32-6-8-34-15-21(13-17)26-20/h2*1-2,9-13H,3-8,14-15H2,(H,27,28)(H,29,30)
InChIKey YTANVMHOZDZNKB-UHFFFAOYSA-N
Literature Reference Author A.TAHRI,E.CIELEN,K.J.V.AKEN,G.J.HOORNAERT,F.C.DESCHRYVER,N.B OENS
Literature Reference Citation J.CHEM.SOC.PERKIN-2,1739(1999)
Literature Reference DOI 10.1039/a901941c
Molecular Weight 999.071 g/mol
Solvent CDCl3