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Cocaine

View entire compound with spectra: 3 NMR, 1 FTIR, and 10 MS (GC)

Cocaine
SpectraBase Compound ID IF7MhkKKIfC
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-N
Mol Weight 303.36 g/mol
Molecular Formula C17H21NO4
Exact Mass 303.147058 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 5LaBXVRTD1s
Name Cocaine
Source of Sample M. Zanger, Philadelphia College of Pharmacy & Science, Philadelphia, Pennsylvania
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H21NO4
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-N
Molecular Weight 303.56
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20
Synonyms 3β-Hydroxy-1αH,5αH-tropane-2β-carboxylic acid, methyl ester, benzoate (ester) Tropane-2B-carboxylic acid, 1αH,5αH-, 3β-hydroxy-, methyl ester, benzoate (ester)