기본 정보
- CAS
480-83-1- 표준 SMILES
CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O- InChIKey
SFVVQRJOGUKCEG-UHFFFAOYSA-N- 분자식
- C15H25NO5
- 평균 분자량
- 299.36 g/mol
- 단동위원소 질량
- 299.1732729
개요
Echinatine is a citraconoyl group.
이름 및 식별자
- 우선 이름
- (1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
- IUPAC
- (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
- 현지명
- 부탄산,2,3-디히드록시-2-(1-메틸에틸)-,(2,3,5,7a-테트라히드로-1-히드록시-1H-피롤리진-7-일)메틸에스테르,[1S-[1알파,7(2R*,3R*),7a알파]]-
- 영어명
- Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro- 1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1alpha,7(2R*,3R*),7aal pha]]-
- 분자식
- C15H25NO5
- 분자량
- 299.36
이름 및 동의어
DTXSID60864145(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoateRefChem:1049257DTXCID00213017NSC89937MLS002694968Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1.alpha.,7(2R*,3R*),7a.alpha.]]-(+)-Lycopsamine HydrochlorideSCHEMBL16058911ACon1_001514BDBM86682CHEBI:182293
이름 더 보기
부탄산,2,3-디히드록시-2-(1-메틸에틸)-,(2,3,5,7a-테트라히드로-1-히드록시-1H-피롤리진-7-일)메틸에스테르,[1S-[1알파,7(2R*,3R*),7a알파]]-ECHINATINEEchinatine sulfateEchitine(+)-EchinatineEchinatine (alkaloid)Echinatine (Standard)Echinatine (alkaloid)-RM(2S,3S)-2,3-Dihydroxy-2-isopropylbutyric acid [(5R,6S)-6-hydroxy-1-azabicyclo[3.3.0]oct-3-en-4-yl]methyl(2S,3S)-2,3-Dihydroxy-2-isopropylbutyric acid [(5R,6S)-6-hydroxy-1-azabicyclo[3.3.0]oct-3-en-4-yl]methyl esterButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S,3S)-
SFVVQRJOGUKCEG-UHFFFAOYSA-NAAA48083CAS_114843NSC_114843NCGC00180426-01SMR001560881XR180165L000642
데이터베이스 식별자
- CAS
480-83-1- PubChem CID
- 22384
- DTXSID
DTXSID60864145- ChEBI
CHEBI:182293- Nikkaji
- J346.401F
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 90.2 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 436
물리화학적 성질
- 끓는 점
- 463.3 · 463.3±45.0 °C(Predicted)
- 밀도
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.59 · 12.59±0.29(Predicted)
화학 및 산업
응용 분야
용도(+)-Echinatine is a pyrrolizidine alkaloid found in some medicinal herb preparations such as Asmachilca, which is a Peruvian preparation contributing to bronchodialtion and other protoxic effects. However these alkaloids are generally toxic in regards to human consumption.
공급사21 곳
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