기본 정보
- CAS
118525-36-3- 표준 SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1- InChIKey
BVDGQVAUJNUPGW-JGSSSOFVSA-N- 분자식
- C32H38O14
- 평균 분자량
- 646.6 g/mol
- 단동위원소 질량
- 646.22615588
개요
Sagittatoside B is a glycoside and a member of flavonoids.
이름 및 식별자
- 우선 이름
- Sagittatoside B
- IUPAC
- 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
- 현지명
- 궁수자리B
- 영어명
- Sagittatosdie B
- 분자식
- C32H38O14
- 분자량
- 646.64
이름 및 동의어
Sagittatoside B118525-36-33-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneRefChem:1808383-((2S,3S,5R)-4,5-dihydroxy-6-methyl-3-((2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneSagittatosdie BMFCD284115163-[(6-Deoxy-2-O-beta-D-xylopyranosyl-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-oneorb3180641SCHEMBL27013581
이름 더 보기
궁수자리BCurariin B4H-1-Benzopyran-4-one,3-[(6-deoxy-2-O-b-D-xylopyranosyl-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 214 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,120
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
물리화학적 성질
- 끓는 점
- 895.5 · 895.5±65.0 °C(Predicted)
- 밀도
- 1.53 · 1.53
- 산도 계수 (pKa)
- 6.29 · 6.29±0.40(Predicted)
- 물리적 상태
- Solid
- 색상
- White to yellow
- InChIKey
- BVDGQVAUJNUPGW-LKVVTOCBNA-N
- SMILES
- C1(C2=CC=C(OC)C=C2)OC2=C(C(O)=CC(O)=C2C/C=C(\C)/C)C(=O)C=1OC1[C@H](O[C@H]2[C@H](O)C(O)[C@H](O)CO2)[C@@H](O)[C@@H](O)[C@H](C)O1 |&1:28,30,31,35,39,41,43,r|
화학 및 산업
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