Thebaine

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Systematic / IUPAC Name: (5α)-3,6-Dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5-epoxymorphinan

ID: Reference7227

Other Names: Paramorphine;
Thebain;
(4R,7aR,12bS)-7,9-Dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-E]isoquinoline;
(5α)-6,7,8,14-Tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan;
(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9α-methyl-6,8-morphinadien ; more

Formula: C19H21NO3

Class: Drugs of Abuse/Illegal Drugs Sports Doping Drugs Endogenous Metabolites

Spectral Data

Thebaine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap; Q Exactive Plus Orbitrap
No. of Spectral Trees 3
No. of Spectra 339
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 12/4/2018 1:01:49 PM
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Identificators

InChI InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
InChI Key FQXXSQDCDRQNQE-VMDGZTHMSA-N
Canonical SMILES CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
CAS 115377
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Other Names Paramorphine;
Thebain;
(4R,7aR,12bS)-7,9-Dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-E]isoquinoline;
(5α)-6,7,8,14-Tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan;
(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9α-methyl-6,8-morphinadien;
3,6-Dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5α-epoxymorphinan;
3-O-Methyl-oripavin;
4,5α-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien;
Morphinan, 6,7,8,14-tetradehydro-4,5-α-epoxy-3,6-dimethoxy-17-methyl-;
Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl, (5α)-

In Other Databases

KEGG C06173
ChemSpider 4481822
ChEMBL CHEMBL403893
PubChem 5324289
Wikipedia Thebaine
ChemIDPlus 000115377
ChEBI CHEBI:9519