基本情報
- CAS
481-37-8- 標準SMILES
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2- InChIKey
PHMBVCPLDPDESM-FKSUSPILSA-N- 分子式
- C9H15NO3
- 平均分子量
- 185.22 g/mol
- 単同位体質量
- 185.10519334
概要
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.
名称と識別子
- 優先名称
- Ecgonine
- IUPAC
- (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
名称と別名
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
名称をさらに表示
RefChem:5905403 beta-hydroxy-2 beta-tropanecarboxylic acidDTXCID601022522207-565-4DL-Ecgonine(+/-)-EcgonineEcgonine, (+/-)-Ecgonine (+/-)-form [MI]
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- -1.8
- 極性表面積
- 60.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 231
実験および物理化学的性質
Drugs
DEA NFLIS-Drug Category -> Narcotics
Pharmaceuticals -> Listed in ZINC15
化学と産業
薬理情報
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.
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関連反応
3 件
化合物ノート
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