Thebaine

HCID 5324289

基本情報

CAS: 115-37-7
標準SMILES: COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: FQXXSQDCDRQNQE-VMDGZTHMSA-N
分子式: C19H21NO3
平均分子量: 311.4 g/mol
単同位体質量: 311.15214353

概要

Thebaine is a morphinane alkaloid and an organic heteropentacyclic compound. It is functionally related to an oripavine. It is a conjugate base of a thebaine(1+).

名称と識別子

優先名称: Thebaine
IUPAC: (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

名称と別名

THEBAINEParamorphine115-37-7Thebain3-O-Methyl-oripavinDTXSID70460992P9MKG8GX74,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadienCHEBI:9519IDS-NT-002DTXCID5026099

名称をさらに表示

(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolineRefChem:389309204-084-1NCGC00160239-01Thebaine (1.0mg/ml in Acetonitrile)

データベース識別子

CAS: 115-37-7
PubChem CID: 5324289
DTXSID: DTXSID7046099
ChEMBL: CHEMBL403893
ChEBI: CHEBI:9519
UNII: 2P9MKG8GX7
EC Number: 204-084-1
Nikkaji: J5.266C

物性

構造計算による物性

XLogP: 2.2
極性表面積: 30.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 23
形式電荷: 0
複雑度: 585

実験および物理化学的性質

Drugs · 3 件

DEA NFLIS-Drug Category -> Narcotic Analgesics

DEA Schedule II Controlled Substance

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

SpringerMaterials PropertiesCrystal structure

Human DrugsPharmaceuticals

Collision Cross Section172.2 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated]

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 220 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

DEA schedule II controlled substance

Status: Active Update: 20-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19283

Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 2 (20%)

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Substances that act in the brain stem or spinal cord to produce tonic or clonic convulsions, often by removing normal inhibitory tone. They were formerly used to stimulate respiration or as antidotes to barbiturate overdose. They are now most commonly used as experimental tools.

Agents that induce NARCOSIS. Narcotics include agents that cause somnolence or induced sleep (STUPOR); natural or synthetic derivatives of OPIUM or MORPHINE or any substance that has such effects. They are potent inducers of ANALGESIA and OPIOID-RELATED DISORDERS.