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N(1),N(3),N(5)-TRIS-[2-[2-[2-[(2R,3S,4R,5S)-3,4-DIHYDROXY-5-METHYLPYRROLIDINE-2-CARBOXAMIDO]-ETHOXY]-ETHOXY]-ETHYL]-BENZENE-1,3,5-TRICARBOXAMIDE
SpectraBase Compound ID CDtORrQQGtl
InChI InChI=1S/C45H75N9O18/c1-25-34(55)37(58)31(52-25)43(64)49-7-13-70-19-16-67-10-4-46-40(61)28-22-29(41(62)47-5-11-68-17-20-71-14-8-50-44(65)32-38(59)35(56)26(2)53-32)24-30(23-28)42(63)48-6-12-69-18-21-72-15-9-51-45(66)33-39(60)36(57)27(3)54-33/h22-27,31-39,52-60H,4-21H2,1-3H3,(H,46,61)(H,47,62)(H,48,63)(H,49,64)(H,50,65)(H,51,66)/t25-,26-,27-,31+,32+,33+,34+,35+,36+,37-,38-,39-/m1/s1
InChIKey NAASFCIBPPUMQS-HQPHOEAWSA-N
Mol Weight 1030.1 g/mol
Molecular Formula C45H75N9O18
Exact Mass 1029.523007 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CGhGE4jk04f
Name N(1),N(3),N(5)-TRIS-[2-[2-[2-[(2R,3S,4R,5S)-3,4-DIHYDROXY-5-METHYLPYRROLIDINE-2-CARBOXAMIDO]-ETHOXY]-ETHOXY]-ETHYL]-BENZENE-1,3,5-TRICARBOXAMIDE
Compound Number 4
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C45H75N9O18
InChI InChI=1S/C45H75N9O18/c1-25-34(55)37(58)31(52-25)43(64)49-7-13-70-19-16-67-10-4-46-40(61)28-22-29(41(62)47-5-11-68-17-20-71-14-8-50-44(65)32-38(59)35(56)26(2)53-32)24-30(23-28)42(63)48-6-12-69-18-21-72-15-9-51-45(66)33-39(60)36(57)27(3)54-33/h22-27,31-39,52-60H,4-21H2,1-3H3,(H,46,61)(H,47,62)(H,48,63)(H,49,64)(H,50,65)(H,51,66)/t25-,26-,27-,31+,32+,33+,34+,35+,36+,37-,38-,39-/m1/s1
InChIKey NAASFCIBPPUMQS-HQPHOEAWSA-N
Literature Reference Author E.MORENO-CLAVIJO,A.T.CARMONA,A.J.MORENO-VARGAS,L.MOLINA,D.W. WRIGHT,G.J.DAVIES
Literature Reference Citation EUR.J.ORG.CHEM.,2013,7328(2013)
Literature Reference DOI 10.1002/ejoc.201300878
Molecular Weight 1030.140 g/mol
Solvent CD3OD
Source File Reference UWBT20557