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JBBRFTTWPDEIQH-LXZKKBNFSA-N

View entire compound with spectra: 1 NMR, and 1 MS (GC)

JBBRFTTWPDEIQH-LXZKKBNFSA-N
SpectraBase Compound ID JBvcu0PPOEe
InChI InChI=1S/C20H24N2O4/c1-24-20(23)3-2-15-11-22-7-5-14-9-18-19(26-12-25-18)10-16(14)17(22)8-13(15)4-6-21/h9-10,13,15,17H,2-5,7-8,11-12H2,1H3/t13-,15+,17-/m0/s1
InChIKey JBBRFTTWPDEIQH-LXZKKBNFSA-N
Mol Weight 356.42 g/mol
Molecular Formula C20H24N2O4
Exact Mass 356.173607 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CAuabEOhPJz
Name 3-[(2R,3S,12bS)-2-(cyanomethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanoic acid methyl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H24N2O4
InChI InChI=1S/C20H24N2O4/c1-24-20(23)3-2-15-11-22-7-5-14-9-18-19(26-12-25-18)10-16(14)17(22)8-13(15)4-6-21/h9-10,13,15,17H,2-5,7-8,11-12H2,1H3/t13-,15+,17-/m0/s1
InChIKey JBBRFTTWPDEIQH-LXZKKBNFSA-N
Molecular Weight 356.422 g/mol
SMILES [C@@]12(N(CCc3cc4OCOc4cc23)C[C@]([C@](C1)(CC#N)[H])(CCC(=O)OC)[H])[H]
SPLASH splash10-0aor-0249000000-771ed20b5e19c402144e
Source of Spectrum H1-39-455-10
Synonyms 3-[(2R,3S,12bS)-2-(cyanomethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propionic acid methyl ester Methyl 3-[(2R,3S,12bS)-2-(cyanomethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl]propanoate
Wiley ID 756776