기본 정보
- CAS
1167424-31-8- 표준 SMILES
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1- InChIKey
REHAMWBRZKUHPN-NQBFDTSGSA-N- 분자식
- C37H32O16
- 평균 분자량
- 732.6 g/mol
- 단동위원소 질량
- 732.16903493
이름 및 식별자
- 우선 이름
- 9''-Methyl salvianolate B
- IUPAC
- (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid
- 영어명
- 9'''-MethyllithosperMate B
- 분자식
- C37H32O16
- 분자량
- 732.64
이름 및 동의어
9''-Methyl salvianolate B(R)-3-(3,4-Dihydroxyphenyl)-2-(((E)-3-((2S,3S)-2-(3,4-dihydroxyphenyl)-3-((((R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl)oxy)carbonyl)-7-hydroxy-2,3-dihydrobenzofuran-4-yl)acryloyl)oxy)propanoic acid9'''-methyl lithospermate Borb1302414SCHEMBL31324021HY-N2397EBC-617400(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-({[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acidAC-34165MS-31274PD125467CS-0022599
이름 더 보기
9'-Methyl lithospermate B9-methyllithospermate-Methyl lithospermate B9'''-MethyllithosperMate B9''-methyl lithospermate B9''''-Methyl salvianolate B9''''-Methyl salvianolate B, 10 mM in DMSO3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methoxy-2-oxoethyl] ester, (2S,3S)-
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 267 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 53
- 형식 전하
- 0
- 복잡도
- 1,310
물리화학적 성질
- 끓는 점
- 992.8 · 992.8±65.0 °C(Predicted)
- 밀도
- 1.578 · 1.578±0.06 g/cm3(Predicted)
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 2.77 · 2.77±0.10(Predicted)
- 색상
- Off-white to light yellow
- InChIKey
- REHAMWBRZKUHPN-NQBFDTSGSA-N
- SMILES
- O1C2=C(O)C=CC(/C=C/C(O[C@@H](C(O)=O)CC3=CC=C(O)C(O)=C3)=O)=C2[C@H](C(O[C@H](CC2=CC=C(O)C(O)=C2)C(OC)=O)=O)[C@H]1C1=CC=C(O)C(O)=C1
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