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(3R,4S)-4-(4-(3-Methoxyphenyl)piperazin-1-yl)-2,2-dimethyl-6-nitrochroman-3-ol
SpectraBase Compound ID Bz8SmsmDQuO
InChI InChI=1S/C22H27N3O5/c1-22(2)21(26)20(18-14-16(25(27)28)7-8-19(18)30-22)24-11-9-23(10-12-24)15-5-4-6-17(13-15)29-3/h4-8,13-14,20-21,26H,9-12H2,1-3H3/t20-,21+/m0/s1
InChIKey FDYJIEUAPQMFCC-LEWJYISDSA-N
Mol Weight 413.47 g/mol
Molecular Formula C22H27N3O5
Exact Mass 413.195071 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 627iVkteQuj
Name (3R,4S)-4-(4-(3-Methoxyphenyl)piperazin-1-yl)-2,2-dimethyl-6-nitrochroman-3-ol
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H27N3O5
InChI InChI=1S/C22H27N3O5/c1-22(2)21(26)20(18-14-16(25(27)28)7-8-19(18)30-22)24-11-9-23(10-12-24)15-5-4-6-17(13-15)29-3/h4-8,13-14,20-21,26H,9-12H2,1-3H3/t20-,21+/m0/s1
InChIKey FDYJIEUAPQMFCC-LEWJYISDSA-N
Literature Reference DOI 10.5012/bkcs.2011.32.8.2965
Molecular Weight 413.474 g/mol
SMILES O[C@]1(C(Oc2c(cc(cc2)[N+](=O)[O-])[C@@]1(N1CCN(CC1)c1cccc(c1)OC)[H])(C)C)[H]
SPLASH splash10-03di-0920100000-c1f9c65afcfe7b252718
Source of Spectrum QB-32-2967-1e
Wiley ID 1743676