기본 정보
- CAS
55869-99-3- 표준 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- 분자식
- C17H23NO4
- 평균 분자량
- 305.4 g/mol
- 단동위원소 질량
- 305.16270822
개요
Anisodamine has been investigated for the treatment of Intestinal Diseases.
이름 및 식별자
- 우선 이름
- Anisodamine
- IUPAC
- [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
- 영어명
- Anisodamine
- 분자식
- C17H23NO4
- 분자량
- 305.37
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 70 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 396
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 62 · 62-63 °C
- 끓는 점
- 474.6 · 474.6±45.0 °C(Predicted)
- 밀도
- 1.27 · 1.27
- 저장 조건
- room temp
- 용해도
- 2 O: · H2O: ≥5mg/mL
- 산도 계수 (pKa)
- 14.12 · 14.12±0.10(Predicted)
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
- 수용성
- 2 O: · H2O: ≥5mg/mL
- InChI
- 1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1
- InChIKey
- WTQYWNWRJNXDEG-RBZJEDDUSA-N
- SMILES
- CN1[C@H]2C(O)C[C@@H]1C[C@H](OC(C(CO)C3=CC=CC=C3)=O)C2
안전 및 규제
GHS 분류
GHS Classification
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]
유해성 정보
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
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.
응용 분야
용도6S-Hydroxyhyoscyamine is a derivative of Hyoscyamine (H674300), a natural compound that has inhibitory activity against cholinesterases.
일반 설명Racemic mixture of diastereomers.
공급사67 곳
관련 반응
화합물 노트
불러오는 중…