기본 정보
- CAS
481-37-8- 표준 SMILES
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2- InChIKey
PHMBVCPLDPDESM-FKSUSPILSA-N- 분자식
- C9H15NO3
- 평균 분자량
- 185.22 g/mol
- 단동위원소 질량
- 185.10519334
개요
Ecgonine is a tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has a role as a metabolite and a mouse metabolite. It is a tropane alkaloid and a 2-hydroxy monocarboxylic acid.
이름 및 식별자
- 우선 이름
- Ecgonine
- IUPAC
- (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
이름 및 동의어
Ecgonine(-)-Ecgonine1-Ecgonine481-37-83beta-Hydroxy-2beta-tropanecarboxylic acidDX2E9E17AV(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acidCHEBI:4743IDS-NE-001DTXSID7010198993beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylic acid(1R,2R,3S,5S)-3-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLIC ACID
이름 더 보기
RefChem:5905403 beta-hydroxy-2 beta-tropanecarboxylic acidDTXCID601022522207-565-4DL-Ecgonine(+/-)-EcgonineEcgonine, (+/-)-Ecgonine (+/-)-form [MI]
데이터베이스 식별자
- CAS
481-37-8、54808-87-6- PubChem CID
- 91460
- DTXSID
DTXSID701019899- ChEBI
CHEBI:4743- UNII
- 342I22959I、DX2E9E17AV
- EC Number
- 207-565-4
- Nikkaji
- J12.430C
물성
구조 계산 물성
- XLogP
- -1.8
- 극성 표면적
- 60.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 231
실험 및 물리화학적 성질
Drugs
DEA NFLIS-Drug Category -> Narcotics
Pharmaceuticals -> Listed in ZINC15
화학 및 산업
약리 정보
MeSH Pharmacological Classification
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.
관련 반응
3건
화합물 노트
불러오는 중…