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(3R,4S)-4-(4-(2-Methoxyphenyl)piperazin-1-yl)-2,2-dimethyl-6-nitrochroman-3-ol
SpectraBase Compound ID AXVCXwuPQYU
InChI InChI=1S/C22H27N3O5/c1-22(2)21(26)20(16-14-15(25(27)28)8-9-18(16)30-22)24-12-10-23(11-13-24)17-6-4-5-7-19(17)29-3/h4-9,14,20-21,26H,10-13H2,1-3H3/t20-,21+/m0/s1
InChIKey WEXDCGISMNFCPX-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 33FHpkDP3Gu
Name (3R,4S)-4-(4-(2-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(16-14-15(25(27)28)8-9-18(16)30-22)24-12-10-23(11-13-24)17-6-4-5-7-19(17)29-3/h4-9,14,20-21,26H,10-13H2,1-3H3/t20-,21+/m0/s1
InChIKey WEXDCGISMNFCPX-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)c1ccccc1OC)[H])(C)C)[H]
SPLASH splash10-03di-0900100000-1a8dee8465dff8d3521e
Source of Spectrum QB-32-2967-1d
Wiley ID 1743675