Thebaine
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기본 정보
- CAS
115-37-7- 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 물성보충 중
- XLogP
- 2.2
- 극성 표면적
- 30.9 Ų
- 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
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 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated]
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
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.
용도 및 제조
Use ClassificationPharmaceuticals
관련 반응
49건
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