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5,11,17,23,29,35-HEXABENZYLOXY-37,38,39,40,41,42-HEXAHYDROXYCALIX-[6]-ARENE
SpectraBase Compound ID HDQ9NDbFdT9
InChI InChI=1S/C84H72O12/c85-79-61-31-63-39-74(92-50-56-21-9-2-10-22-56)41-65(80(63)86)33-67-43-76(94-52-58-25-13-4-14-26-58)45-69(82(67)88)35-71-47-78(96-54-60-29-17-6-18-30-60)48-72(84(71)90)36-70-46-77(95-53-59-27-15-5-16-28-59)44-68(83(70)89)34-66-42-75(93-51-57-23-11-3-12-24-57)40-64(81(66)87)32-62(79)38-73(37-61)91-49-55-19-7-1-8-20-55/h1-30,37-48,85-90H,31-36,49-54H2
InChIKey OEXHEYBIZOUGMD-UHFFFAOYSA-N
Mol Weight 1273.5 g/mol
Molecular Formula C84H72O12
Exact Mass 1272.502378 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JTPjzPuqdxR
Name 5,11,17,23,29,35-HEXABENZYLOXY-37,38,39,40,41,42-HEXAHYDROXYCALIX-[6]-ARENE
Compound Number 4(6)
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C84H72O12
InChI InChI=1S/C84H72O12/c85-79-61-31-63-39-74(92-50-56-21-9-2-10-22-56)41-65(80(63)86)33-67-43-76(94-52-58-25-13-4-14-26-58)45-69(82(67)88)35-71-47-78(96-54-60-29-17-6-18-30-60)48-72(84(71)90)36-70-46-77(95-53-59-27-15-5-16-28-59)44-68(83(70)89)34-66-42-75(93-51-57-23-11-3-12-24-57)40-64(81(66)87)32-62(79)38-73(37-61)91-49-55-19-7-1-8-20-55/h1-30,37-48,85-90H,31-36,49-54H2
InChIKey OEXHEYBIZOUGMD-UHFFFAOYSA-N
Literature Reference Author A.CASNATI,S.BARBOSO,H.ROUQUETTE,M.J.SCHWING-WEILL,F.ARNAUD-N EU,J.F.DOZOL,R.UNGAR
Literature Reference Citation J.AM.CHEM.SOC.,123,12182(2001)
Literature Reference DOI 10.1021/ja016597f
Molecular Weight 1273.488 g/mol
Solvent DMSO-D6
Source File Reference UWSI24126