Thebaine

HCID 5324289CAS 115-37-7

기본 정보

표준 SMILES: COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: FQXXSQDCDRQNQE-VMDGZTHMSA-N
분자식: C19H21NO3
평균 분자량: 311.4 g/mol
단동위원소 질량: 311.15214353

개요

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+).

이름 및 식별자

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

이름 및 동의어

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

이름 더 보기

(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)

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 30.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 23
형식 전하: 0
복잡도: 585

실험 및 물리화학적 성질

Drugs · 3건

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]

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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%)

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

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.