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p-Nitrobenzyl 4-O-demethylmicrophyllinate

View entire compound with spectra: 1 MS (GC)

p-Nitrobenzyl 4-O-demethylmicrophyllinate
SpectraBase Compound ID 5eU1BdVlSK8
InChI InChI=1S/C35H39NO11/c1-3-5-7-9-26(37)15-23-17-28(39)19-30(40)33(23)35(43)47-29-18-24(16-27(38)10-8-6-4-2)32(31(41)20-29)34(42)46-21-22-11-13-25(14-12-22)36(44)45/h11-14,17-20,39-41H,3-10,15-16,21H2,1-2H3
InChIKey FOXIRSGUDAFOGW-UHFFFAOYSA-N
Mol Weight 649.7 g/mol
Molecular Formula C35H39NO11
Exact Mass 649.252311 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 55jMDa1TekA
Name p-Nitrobenzyl 4-O-demethylmicrophyllinate
Alternate Name(s) 3'-[(hexanoyl)methyl]-4'-[(4''-nitrobenzyloxy)carbonyl]-5'-hydroxyphenyl-2,4-dihydroxy-6-[(hexanoyl)methyl]-1-benzoate 3'-[hexanoyl)methyl]-4'-[(4''-nitrobenzyloxy)carbonyl]-5'-hydroxyphenyl-2,4-dihydroxy-6-[(hexanoyl)methyl]-1-benzoate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C35H39NO11
InChI InChI=1S/C35H39NO11/c1-3-5-7-9-26(37)15-23-17-28(39)19-30(40)33(23)35(43)47-29-18-24(16-27(38)10-8-6-4-2)32(31(41)20-29)34(42)46-21-22-11-13-25(14-12-22)36(44)45/h11-14,17-20,39-41H,3-10,15-16,21H2,1-2H3
InChIKey FOXIRSGUDAFOGW-UHFFFAOYSA-N
Molecular Weight 649.693 g/mol
SMILES Oc1cc(OC(c2c(cc(cc2CC(=O)CCCCC)O)O)=O)cc(c1C(OCc1ccc([N+]([O-])=O)cc1)=O)CC(=O)CCCCC
SPLASH splash10-0f6t-0940000000-a4db53d00d023a253482
Source of Spectrum B-53-1008-3
Wiley ID 810930