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4-Isoquinolinecarboxylic acid, 5-cyano-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-7-oxo-, methyl ester, (4a.alpha.,5.beta.,8a.alpha.)-(.+-.)-

View entire compound with spectra: 1 MS (GC)

4-Isoquinolinecarboxylic acid, 5-cyano-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-7-oxo-, methyl ester, (4a.alpha.,5.beta.,8a.alpha.)-(.+-.)-
SpectraBase Compound ID EqBxUXqS116
InChI InChI=1S/C13H16N2O3/c1-15-6-9-4-10(16)3-8(5-14)12(9)11(7-15)13(17)18-2/h7-9,12H,3-4,6H2,1-2H3/t8-,9+,12+/m1/s1
InChIKey NNUGOUTUEPYTRL-PTRXPTGYSA-N
Mol Weight 248.28 g/mol
Molecular Formula C13H16N2O3
Exact Mass 248.116092 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7z2KOJBMy5I
Name 4-Isoquinolinecarboxylic acid, 5-cyano-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-7-oxo-, methyl ester, (4a.alpha.,5.beta.,8a.alpha.)-(.+-.)-
Alternate Name(s) Methyl (4aR,5S,8aR)-5-cyano-2-methyl-7-oxo-1,2,4a,5,6,7,8,8a-octahydro-4-isoquinolinecarboxylate
CAS Registry Number 120230-35-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H16N2O3
InChI InChI=1S/C13H16N2O3/c1-15-6-9-4-10(16)3-8(5-14)12(9)11(7-15)13(17)18-2/h7-9,12H,3-4,6H2,1-2H3/t8-,9+,12+/m1/s1
InChIKey NNUGOUTUEPYTRL-PTRXPTGYSA-N
Molecular Weight 248.282 g/mol
SMILES C=1([C@]2([C@@](C#N)(CC(C[C@@]2([H])CN(C1)C)=O)[H])[H])C(=O)OC
SPLASH splash10-014i-0890000000-b0a69ed714f9e5d23ea0
Source of Spectrum J-54-2903-63
Wiley ID 1250945