5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium chloride

• ChemBase编号: 129105
• 分子式: C23H25ClO12
• 平均质量: 528.8904
• 单一同位素质量: 528.10345392
• SMILES: COc1cc(cc(c1O)OC)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O.[Cl-]
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@H]1O)O)O.[Cl-]
• InChI: InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19+,20+,21-,23-;/m1./s1
• InChIKey: YDIKCZBMBPOGFT-PWUSVEHZSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium chloride
• IUPAC传统名: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium chloride
• 别名: 樱草灵; 氯化锦葵色素-3-半乳糖苷; Malvidin 3-galactoside; Malvidin-3-galactoside chloride; Malvidin-3-O-galactoside; Malvidin-3-O-galactoside chloride; 3-(Galactosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride; Primulin Yellow; Primulin (anthocyanin); Primulin; Malvidin-3-galactoside chloride

登记号

• CAS号: 30113-37-2
• EC号: 250-055-1
• MDL号: MFCD00185577
• PubChem SID: 162223404; 24887443
• PubChem CID: 94409
• 维基百科标题: Primulin_(anthocyanin)

理论计算性质

• Acid pKa: 6.382928
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): 0.11210496
• LogD (pH = 7.4): -1.1929935
• Log P: 0.166
• 摩尔折射率: 127.203 cm^3
• 极化性: 48.460262 Å^3
• 极化表面积: 191.67 Å^2
• 可自由旋转的化学键: 6
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (HPLC)
• 级别: analytical standard
• Empirical Formula (Hill Notation): C23H25ClO12