Licoricesaponin A3

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Upper classes



Licoricesaponin A3
Licoricesaponin A3.png
Structural Information
Systematic Name (3.beta.,20.beta.)-29-(.beta.-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-O-.beta.-D-glucopyranuronosyl-.beta.-D-Glucopyranosiduronic acid
Common Name
  • Licoricesaponin A3
Symbol
Formula C48H72O21
Exact Mass 984.456609366
Average Mass 985.07268
SMILES C(C86)(=C1)C(CCC(CCC(C)(C8)C(OC(O7)C(C(C(O)C7CO)O)O)=O)6C)(C)C(C)(C2)C(C(C)(C5)C(C(C(C5)OC(C(OC(C4O)OC(C(C(O)4)O)C(O)=O)3)OC(C(O)C(O)3)C(O)=O)(C)C)C2)C(=O)1
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index
Solubility
Spectral Information
Mass Spectra
UV Spectra
IR Spectra
NMR Spectra
Chromatograms





Contents

Mass Spectral Data

Positive ESI
Positive ESI MS2 from 985.4554 (M+H)+
Negative ESI


Negative ESI MS2 from 983.4231 (M-H)-
Instrument Shimadzu LC-IT-TOF MS ESI
Column Waters Atlantis T3 (2.1 mm x 150 mm)
Column Temperature 40 °C
Solvent A 5 mM Ammonium acetate solution
Solvent B acetonitrile
Gradient 10% to 100% Solvent B (0-30 min), 100% Solvent B (30-40 min)
Source voltage – 3.5 kV (negative), 4.5 kV (positive)
Capillary temperature 200 °C
Nebulizer gas 1.5 l/min


NMR Data

1H-NMR Licoricesaponin A3 Methyl ester / pyridine-d5


13C-NMR Licoricesaponin A3 Methyl ester / pyridine-d5


Spectroscopic Data

Free acid
M.P. 196 - 199 °C
IR (KBr) 1716 (ester), 1741, 1650 (alpha beta-unsaturation ketone) cm-1
Dimethyl ester
M.P. 205 - 208 °C
IR (KBr) 3420, 1740, 1650 cm-1
13C-NMR (C5D5N, 22.5MHz) C-3) 89.0, (11) 199.3, (12) 128.2, (13) 169.1, (18) 47.9, (22) 39.4, (30) 175.4 GlcUA I (1) 106.1, (2) 75.8, (3) 76.0, (4) 72.2, (5) 77.0, (6) 169.6 GlcUA II (1)106.1, (2) 75.8, (3) 77.0, (4) 72.3, (5) 77.0, (6) 169.7 Glc (1) 95.4, (2) 73.6, (3) 78.7, (4) 70.7, (5)78.1, (6) 61.8

M. Yoshikawa et al., Chem.Pharm.Bull., 36, 3710 (1988).


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