7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 104404
• 分子式: C27H32O14
• 平均质量: 580.53458
• 单一同位素质量: 580.1792057
• SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2Oc2cc3c(C(=O)CC(O3)c3ccc(O)cc3)c(O)c2)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3
• InChIKey: DFPMSGMNTNDNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: naringine
• 别名: 4',5,7-Trihydroxyflavanone 7-rhamnoglucoside; NARINGIN; ISOHESPERIDIN PRACTICAL GRADE

登记号

• CAS号: 10236-47-2
• EC号: 233-566-4
• PubChem SID: 162092481
• PubChem CID: 4441

理论计算性质

• Acid pKa: 9.315869
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -0.15695165
• LogD (pH = 7.4): -0.16210435
• Log P: -0.15688573
• 摩尔折射率: 134.3038 cm^3
• 极化性: 54.11746 Å^3
• 极化表面积: 225.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 171°C; 171-175°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: QN6340000

产品相关信息

• 级别: PRACTICAL

详细说明

MP Biomedicals - 05207803

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155802

(4',5,7-Trihydroxyflavanone 7-rhamnoglucoside) From Citrus Fruit Off-white crystals.