Cocaine
Compound with spectra: 3 NMR, 1 FTIR, and 10 MS (GC)
| 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 |
| Enantiomer InChIKey | ZPUCINDJVBIVPJ-BARDWOONSA-N |
| Copyright | Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved. |
|---|---|
| Source of Spectrum | Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences |
| Copyright | Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved. |
|---|---|
| Source of Spectrum | Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences |
| Copyright | Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved. |
|---|---|
| Source of Spectrum | Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences |
| Copyright | Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved. |
|---|---|
| Source of Spectrum | Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | CAY-2023-1336-0 |
| Catalog Number | <a href=https://www.caymanchem.com/product/16186>16186</a> |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | SWG-33-3670-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | RCM-25-2415-Cocaine |
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Alltech Associates, Inc., Grace Davison Discovery Sciences |
| Source of Spectrum | Forensic Spectral Research |
| Catalog Number | Free base of 01800 |
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | M. Zanger, Philadelphia College of Pharmacy & Science, Philadelphia, Pennsylvania |
| Solvent | Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CDCl3 |
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | CDCl3 |
- Methyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
- 3β-Hydroxy-1αH,5αH-tropane-2β-carboxylic acid, methyl ester, benzoate (ester)
- Tropane-2B-carboxylic acid, 1αH,5αH-, 3β-hydroxy-, methyl ester, benzoate (ester)
- Kokain
- beta-Cocain
- Erythroxylin
- Benzoyl-methyl-ecgonin
| Title | Journal or Book | Year |
|---|---|---|
| Carbon-13 magnetic resonance spectra of the tropane alkaloids: Cocaine and atropine | Journal of Heterocyclic Chemistry | 1977 |
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