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[4-(3)-3,4-4]-12G1-CO2CH3;METHYL-4-[3',4'-BIS-[4''-[4'''-[PARA-(N-DODECAN-1-YLOXY)-BENZYLOXY]-BENZYLOXY]-BENZYLOXY]-BENZYLOXY]-BENZOATE
SpectraBase Compound ID RgVMpH6Nde
InChI InChI=1S/C81H98O11/c1-4-6-8-10-12-14-16-18-20-22-54-84-72-39-24-64(25-40-72)57-86-74-43-28-66(29-44-74)59-88-76-47-32-68(33-48-76)61-91-79-53-36-70(63-90-78-51-37-71(38-52-78)81(82)83-3)56-80(79)92-62-69-34-49-77(50-35-69)89-60-67-30-45-75(46-31-67)87-58-65-26-41-73(42-27-65)85-55-23-21-19-17-15-13-11-9-7-5-2/h24-53,56H,4-23,54-55,57-63H2,1-3H3
InChIKey VCNWQACJQPDHSC-UHFFFAOYSA-N
Mol Weight 1247.7 g/mol
Molecular Formula C81H98O11
Exact Mass 1246.710914 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4U7LlVHfzWy
Name [4-(3)-3,4-4]-12G1-CO2CH3;METHYL-4-[3',4'-BIS-[4''-[4'''-[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 C81H98O11
InChI InChI=1S/C81H98O11/c1-4-6-8-10-12-14-16-18-20-22-54-84-72-39-24-64(25-40-72)57-86-74-43-28-66(29-44-74)59-88-76-47-32-68(33-48-76)61-91-79-53-36-70(63-90-78-51-37-71(38-52-78)81(82)83-3)56-80(79)92-62-69-34-49-77(50-35-69)89-60-67-30-45-75(46-31-67)87-58-65-26-41-73(42-27-65)85-55-23-21-19-17-15-13-11-9-7-5-2/h24-53,56H,4-23,54-55,57-63H2,1-3H3
InChIKey VCNWQACJQPDHSC-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 1247.663 g/mol
Sample ID 33218
Solvent CDCl3