기본 정보
- CAS
76948-72-6- 표준 SMILES
COc1cc(C2Oc3c(OC)cc4ccc(=O)oc4c3OC2CO)ccc1O- InChIKey
OCBGWPJNUZMLCA-UHFFFAOYSA-N- 분자식
- C20H18O8
- 평균 분자량
- 386.4 g/mol
- 단동위원소 질량
- 386.10016753
개요
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one has been reported in Hibiscus taiwanensis, Jatropha, and other organisms with data available.
이름 및 식별자
- 우선 이름
- (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
- IUPAC
- 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
- 영어명
- cleomiscosin A
- 분자식
- C20H18O8
- 분자량
- 386.35
이름 및 동의어
NSC 346197(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-oneSCHEMBL14296938(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, trans-(+-)-cleomiscosin ACleomiscosin A, 10 mM in DMSO(2R,3R)-rel-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one9H-Pyrano[2,3-f]-1,4-benzodioxin-9-one,2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-,(2R,3R)-rel-
데이터베이스 식별자
- CAS
76948-72-6- PubChem CID
- 100151
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 595
물리화학적 성질
- 녹는점
- 245 · 245-247℃
- 끓는 점
- 632.7 · 632.7±55.0 °C(Predicted)
- 밀도
- 1.403 · 1.403
- 저장 조건
- -20 °C · -20°C Freezer, Under inert atmosphere
- 용해도
- 아세토니트릴(약간 용해됨, 가열), 메탄올(약간 용해됨), 피리딘(약간 용해됨)
- 산도 계수 (pKa)
- 9.65 · 9.65±0.35(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- LogP
- 2.161 · 2.161 (est)
화학 및 산업
응용 분야
용도Cleomiscosin A is a known coumarinolignan and an important constituent of the methanolic extract of Hyoscyamus niger seeds (MHN) responsible for anti-inflammatory activity.
공급사61 곳
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Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
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Aladdin Scientific[email protected]
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