(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase编号: 156463
• 分子式: C42H38O20
• 平均质量: 862.73912
• 单一同位素质量: 862.19564362
• SMILES: c1cc2c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)c1c(cc(cc1O)C(=O)O)[C@@H]2[C@H]1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1OC(Oc2cccc3c2C(=O)c2c([C@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42?/m1/s1
• InChIKey: IPQVTOJGNYVQEO-OVYIKYHGSA-N

名称和登记号

名称

• IUPAC标准名: (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC传统名: (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylic acid
• 别名: 番泻苷 B; Sennoside B

登记号

• CAS号: 128-57-4
• EC号: 204-895-0
• MDL号: MFCD00151528
• Beilstein号: 5723747
• PubChem SID: 162250601; 24886825
• PubChem CID: 16218503

理论计算性质

• Acid pKa: 3.226634
• 质子受体: 20
• 质子供体: 12
• LogD (pH = 5.5): -2.741964
• LogD (pH = 7.4): -5.5517898
• Log P: 1.1882374
• 摩尔折射率: 205.4432 cm^3
• 极化性: 79.96686 Å^3
• 极化表面积: 347.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥94.5% (HPLC)
• 级别: analytical standard; primary reference standard
• Empirical Formula (Hill Notation): C42H38O20

详细说明

Sigma Aldrich - 00530580

Application
草药产品分析的标准品。
General description
由 HWI Analytik 生产和检验 证书上注明了由定量 NMR 确定的准确含量

Sigma Aldrich - 75412

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 75412.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.