디메틸리소퍼메이트B
Dimethyl lithospermate B
기본 정보
- CAS
875313-64-7- 표준 SMILES
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2- InChIKey
DHYLGBJCEGEBGQ-QHIXFNMVSA-N- 분자식
- C38H34O16
- 평균 분자량
- 746.7 g/mol
- 단동위원소 질량
- 746.18468499
개요
dmLSB has been reported in Salvia przewalskii with data available.
이름 및 식별자
- 우선 이름
- Dimethyl lithospermate B
- IUPAC
- [(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
- 현지명
- 디메틸리소퍼메이트B
- 영어명
- diMethyl lithosperMate B
- 분자식
- C38H34O16
- 분자량
- 746.67
이름 및 동의어
Dimethyl lithospermate BdmLSB875313-64-7F2W52FMY8R[(2R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate((2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl) (2S,3S)-2-(3,4-dihydroxyphenyl)-4-((E)-3-((2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl)oxy-3-oxoprop-1-enyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylateRefChem:920307Lithospermic acid B dimethyl esterorb1299055SCHEMBL30468927HY-N6868AKOS040759359
이름 더 보기
디메틸리소퍼메이트BDimethyl lithospermate B, 10 mM in DMSO(R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-((E)-3-(((R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl)oxy)-3-oxoprop-1-en-1-yl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylate3-Benzofurancarboxylic acid, 2-(3,4-dihydroxyphenyl)-4-[(1E)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methoxy-2-oxoethoxy]-3-oxo-1-propen-1-yl]-2,3-dihydro-7-hydroxy-, (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methoxy-2-oxoethyl ester, (2S,3S)-
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 256 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,320
물리화학적 성질
- 끓는 점
- 968.3 · 968.3±65.0 °C(Predicted)
- 밀도
- 1.525 · 1.525±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C, · -20°C, protect from light
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 9.43 · 9.43±0.60(Predicted)
- 색상
- White to off-white
관련 반응
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