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o-Benzoylecgonine propyl ester

View entire compound with spectra: 1 NMR

o-Benzoylecgonine propyl ester
SpectraBase Compound ID 4UEc2FSBvh6
InChI InChI=1S/C19H25NO4/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,14-17H,3,9-12H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKey VNLZTPINKMHMPX-TWMKSMIVSA-N
Mol Weight 331.41 g/mol
Molecular Formula C19H25NO4
Exact Mass 331.178358 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7hoJs8Ajodh
Name o-Benzoylecgonine propyl ester
Comments Computed using HOSE algorithm
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Exact Mass 331.178358285 u
Formula C19H25NO4
InChI InChI=1S/C19H25NO4/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,14-17H,3,9-12H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKey VNLZTPINKMHMPX-TWMKSMIVSA-N
Molecular Weight 331.412 g/mol
SMILES [C@@]12([C@@]([C@](OC(=O)C3=CC=CC=C3)(C[C@@](N1C)([H])CC2)[H])(C(=O)OCCC)[H])[H]