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p-Nitrobenzyl 3-chloro-4-O-demethylmicrophyllinate

View entire compound with spectra: 1 MS (GC)

p-Nitrobenzyl 3-chloro-4-O-demethylmicrophyllinate
SpectraBase Compound ID CV1mD7hMrxa
InChI InChI=1S/C35H38ClNO11/c1-3-5-7-9-25(38)15-22-17-27(19-28(40)30(22)34(43)47-20-21-11-13-24(14-12-21)37(45)46)48-35(44)31-23(16-26(39)10-8-6-4-2)18-29(41)32(36)33(31)42/h11-14,17-19,40-42H,3-10,15-16,20H2,1-2H3
InChIKey UNZYXCHMYZOUBH-UHFFFAOYSA-N
Mol Weight 684.1 g/mol
Molecular Formula C35H38ClNO11
Exact Mass 683.213339 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FcGiwMshvr
Name p-Nitrobenzyl 3-chloro-4-O-demethylmicrophyllinate
Alternate Name(s) 3'-[(Pentanoyl)methyl]-4'-[(4''-nitrobenzyloxy)carbonyl]-5'-hydroxyphenyl-2,4-dihydroxy-6-[(pentanoyl)methyl]-3-chloro-1-benzoate 3'-[(Pentanoyl)methyl]-4'-[(4''-nitrobenzyloxy)carbonyl]-5'-hydroxyphenyl-2,4-dihydroxy-6-[(pentanoyl)methyl]-3-chloro-1-benzoate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C35H38ClNO11
InChI InChI=1S/C35H38ClNO11/c1-3-5-7-9-25(38)15-22-17-27(19-28(40)30(22)34(43)47-20-21-11-13-24(14-12-21)37(45)46)48-35(44)31-23(16-26(39)10-8-6-4-2)18-29(41)32(36)33(31)42/h11-14,17-19,40-42H,3-10,15-16,20H2,1-2H3
InChIKey UNZYXCHMYZOUBH-UHFFFAOYSA-N
Molecular Weight 684.138 g/mol
SMILES Oc1cc(OC(c2c(c(c(cc2CC(=O)CCCCC)O)Cl)O)=O)cc(c1C(OCc1ccc([N+]([O-])=O)cc1)=O)CC(=O)CCCCC
SPLASH splash10-001i-0690000000-73762298b4dd63fbaecf
Source of Spectrum B-53-1008-4
Wiley ID 810929