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64461-95-6

64461-95-6 Structure

64461-95-6 Structure
IdentificationBack Directory
[Name]

[(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-[(E)-3-(4-hydroxy-3-methoxyphenyl)propenoyloxy]-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside
[CAS]

64461-95-6
[Synonyms]

Picroside III
AMphicoside Ⅲ
Berberine III
Picroside III >=95% (LC/MS-ELSD)
[(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-[(E)-3-(4-hydroxy-3-Methoxyphenyl)propenoyloxy]-1aβ-(hydroxyMethyl)oxireno[4,5]cy
[(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-[(E)-3-(4-hydroxy-3-methoxyphenyl)propenoyloxy]-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside
β-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, 6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
(1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside 6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
[Molecular Formula]

C25H30O13
[MDL Number]

MFCD10566631
[MOL File]

64461-95-6.mol
[Molecular Weight]

538.5
Chemical PropertiesBack Directory
[Boiling point ]

829.8±65.0 °C(Predicted)
[density ]

1.61
[storage temp. ]

-20°C
[solubility ]

Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
[form ]

powder
[pka]

9.74±0.31(Predicted)
[color ]

White
[Major Application]

metabolomics
vitamins, nutraceuticals, and natural products
[InChIKey]

DPHFMUYFANVRJL-JCUBBWBISA-N
[SMILES]

COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H319
[Precautionary statements ]

P305+P351+P338
[Hazard Codes ]

Xi
[Risk Statements ]

36
[Safety Statements ]

26
[WGK Germany ]

3
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Hazard InformationBack Directory
[Chemical Properties]

White crystalline powder, soluble in organic solvents such as methanol, ethanol, and DMSO, derived from the rhizome of Coptis chinensis.
[Uses]

Picroside III is an iridoid glycoside obtained from Picrorhiza kurroa Royal ex Benth, a Scrophulariaceae member, and is used in the treatment of a plethora of diseases including cancer, liver and respiratory.
Spectrum DetailBack Directory
[Spectrum Detail]

[(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-[(E)-3-(4-hydroxy-3-methoxyphenyl)propenoyloxy]-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside(64461-95-6)1HNMR
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