기본 정보
- CAS
156431-08-2- 표준 SMILES
C=CC1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)O)C1CC1NCCc2c1[nH]c1ccccc21- InChIKey
CTPVWRJHVRXFPI-UHFFFAOYSA-N- 분자식
- C32H42N2O14
- 평균 분자량
- 678.7 g/mol
- 단동위원소 질량
- 678.26360402
개요
a monoterpenoid indole alkaloid glycoside; isolated from Hunteria zeylanica; structure given in first source
이름 및 식별자
- 우선 이름
- Hunterioside
- IUPAC
- 3-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
- 영어명
- hunterioside
- 분자식
- C32H42N2O14
- 분자량
- 678.69
이름 및 동의어
Hunterioside156431-08-2RefChem:1469103-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acidDTXSID20935446(2S-(2alpha,3beta,4beta(R*)))-3-Ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-2H-pyran-5-carboxylic acid3-Ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-2H-pyran-5-carboxylic acid (2S-(2alpha,3beta,4beta(R*)))-2H-Pyran-5-carboxylic acid, 3-ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-, (2S-(2alpha,3beta,4beta(R*)))-3-Ethenyl-2-[(6-O-hexopyranosylhexopyranosyl)oxy]-4-[(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-3,4-dihydro-2H-pyran-5-carboxylic acid2H-Pyran-5-carboxylic acid, 3-ethenyl-2-[(6-O-α-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-3,4-dihydro-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-, (2S,3R,4S)- (9CI)
물성
구조 계산 물성
- XLogP
- -4.2
- 극성 표면적
- 253 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,160
물리화학적 성질
- 끓는 점
- 961 · 961.0±65.0 °C(Predicted)
- 밀도
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.67 · 4.67±0.70(Predicted)
관련 반응
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