(αS)-α-(ヒドロキシメチル)ベンゼン酢酸(1R,5R)-6β-ヒドロキシ-8-メチル-8-アザビシクロ[3.2.1]オクタ-3α-イル

Anisodamine

HCID 6918612
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基本情報

CAS
55869-99-3
標準SMILES
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2
InChIKey
WTQYWNWRJNXDEG-RBZJEDDUSA-N
分子式
C17H23NO4
平均分子量
305.4 g/mol
単同位体質量
305.16270822

概要

Anisodamine has been investigated for the treatment of Intestinal Diseases.

名称と識別子

優先名称
Anisodamine
IUPAC
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
現地名
(αS)-α-(ヒドロキシメチル)ベンゼン酢酸(1R,5R)-6β-ヒドロキシ-8-メチル-8-アザビシクロ[3.2.1]オクタ-3α-イル
英語名
Anisodamine
分子式
C17H23NO4
分子量
305.37

名称と別名

anisodamine55869-99-3Hyoscyamine, 6-hydroxy-01343Q8EL8[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoateDTXSID301025872(1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL (2S)-3-HYDROXY-2-PHENYLPROPANOATEalpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl esterBenzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-DTXSID00425118((1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) (2S)-3-hydroxy-2-phenylpropanoate(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
名称をさらに表示
(αS)-α-ヒドロキシメチルベンゼン酢酸(1β,5β)-6β-ヒドロキシ-8-メチル-8-アザビシクロ[3.2.1]オクタン-3α-イル(αS)-α-(ヒドロキシメチル)ベンゼン酢酸(1R,5R)-6β-ヒドロキシ-8-メチル-8-アザビシクロ[3.2.1]オクタ-3α-イル(2S)-3-ヒドロキシ-2-フェニルプロパン酸(1R,3S,5R,6S)-6-ヒドロキシ-8-メチル-8-アザビシクロ[3.2.1]オクタン-3-イル6β-ヒドロキシヒオスシアミン(2'S,3S,6S)-6β-ヒドロキシヒオシアミンアニソダミン(6S,2'S)-アニソダミン[S,(-)]-α-(ヒドロキシメチル)ベンゼン酢酸(1R,5R)-6β-ヒドロキシ-8-メチル-8-アザビシクロ[3.2.1]オクタン-3α-イル(1R,3S,5R)-6-ヒドロキシ-8-メチル-8-アザビシクロ[3.2.1]オクタン-3-イル (2S)-3-ヒドロキシ-2-フェニルプロパノアート[(S)-α-(ヒドロキシメチル)ベンゼン酢酸](1R,5R)-6-ヒドロキシ-8-メチル-8-アザビシクロ[3.2.1]オクタン-3α-イル6-hydroxyhyoscyamineaceanisodaMine(-)-AnisodamineAtropine impurity E6-hydroxy-hyoscyaminApoatropine Impurity E6-β-HydroxyhyoscyamineScopolamine Impurity 66-beta-hydroxyhyoscyamineHyoscyamine EP Impurity C
RefChem:915889(-)-6beta-hydroxyhyoscyamineDTXCID50375952DTXCID601510125637-239-0Anisodamine, (+/-)-Raceanisodamine [WHO-DD]U5AC4ZPQ36

データベース識別子

CAS
55869-99-3、85760-60-7
PubChem CID
6918612
DTXSID
DTXSID301025872
ChEMBL
CHEMBL2165224
UNII
01343Q8EL8、U5AC4ZPQ36
EC Number
637-239-0、695-410-5
Nikkaji
J33.369G

物性

構造計算による物性

XLogP
0.9
極性表面積
70 Ų
水素結合供与体数
2
水素結合受容体数
5
回転可能結合数
5
重原子数
22

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section172.34 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点
62 · 62-63 °C
沸点
474.6 · 474.6±45.0 °C(Predicted)
比重(密度)
1.27 · 1.27
貯蔵温度
room temp
溶解性
2 O: · H2O: ≥5mg/mL
酸解離定数(Pka)
14.12 · 14.12±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 4 (100%)

Acute Tox. 4 (100%)

安全データ

wgk
3
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2
ストレージクラス
11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 6 件

Drugs that selectively bind to and activate alpha adrenergic receptors.

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief.

Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.

Drugs used to cause dilation of the blood vessels.

応用分野

使用6S-Hydroxyhyoscyamine is a derivative of Hyoscyamine (H674300), a natural compound that has inhibitory activity against cholinesterases.

一般的な説明Racemic mixture of diastereomers.

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