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[4-3,4-4-(3)]-12G1-CO2CH3;METHYL-4-[4'-[4''-[3''',4'''-BIS-[PARA-(N-DODECAN-1-YLOXY)-BENZYLOXY]-BENZYLOXY]-BENZYLOXY]-BENZYLOXY]-BENZOATE
SpectraBase Compound ID ECxE1g3rnzH
InChI InChI=1S/C67H86O9/c1-4-6-8-10-12-14-16-18-20-22-46-70-60-35-24-56(25-36-60)51-75-65-45-32-58(48-66(65)76-52-57-26-37-61(38-27-57)71-47-23-21-19-17-15-13-11-9-7-5-2)53-74-63-41-30-54(31-42-63)49-72-62-39-28-55(29-40-62)50-73-64-43-33-59(34-44-64)67(68)69-3/h24-45,48H,4-23,46-47,49-53H2,1-3H3
InChIKey CBTJWWXUUJCNRW-UHFFFAOYSA-N
Mol Weight 1035.4 g/mol
Molecular Formula C67H86O9
Exact Mass 1034.627184 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JAMFxxt1E9v
Name [4-3,4-4-(3)]-12G1-CO2CH3;METHYL-4-[4'-[4''-[3''',4'''-BIS-[PARA-(N-DODECAN-1-YLOXY)-BENZYLOXY]-BENZYLOXY]-BENZYLOXY]-BENZYLOXY]-BENZOATE
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C67H86O9
InChI InChI=1S/C67H86O9/c1-4-6-8-10-12-14-16-18-20-22-46-70-60-35-24-56(25-36-60)51-75-65-45-32-58(48-66(65)76-52-57-26-37-61(38-27-57)71-47-23-21-19-17-15-13-11-9-7-5-2)53-74-63-41-30-54(31-42-63)49-72-62-39-28-55(29-40-62)50-73-64-43-33-59(34-44-64)67(68)69-3/h24-45,48H,4-23,46-47,49-53H2,1-3H3
InChIKey CBTJWWXUUJCNRW-UHFFFAOYSA-N
Literature Reference Author V.PERCEC,C.M.MITCHELL,W.D.CHO,S.UCHIDA,M.GLODDE,G.UNGAR,X.ZE NG,Y.LIU,V.S.K.BALAG
Literature Reference Citation J.AM.CHEM.SOC.,126,6078(2004)
Literature Reference DOI 10.1021/ja049846j
Molecular Weight 1035.414 g/mol
Sample ID 33206
Solvent CDCl3