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Aristelegin-A

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Aristelegin-A
SpectraBase Compound ID 79YWaqMwlG1
InChI InChI=1S/C21H20O7/c1-23-21-15(7-13-3-5-17-19(9-13)27-11-25-17)14(20(22)28-21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15-,21+/m1/s1
InChIKey HBOUIMWCFJKPNL-PZPWOCDFSA-N
Mol Weight 384.38 g/mol
Molecular Formula C21H20O7
Exact Mass 384.120903 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3NBMyu8X87Z
Name Aristelegin-A
Appearance Colorless needles
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H20O7
InChI InChI=1S/C21H20O7/c1-23-21-15(7-13-3-5-17-19(9-13)27-11-25-17)14(20(22)28-21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15-,21+/m1/s1
InChIKey HBOUIMWCFJKPNL-PZPWOCDFSA-N
Instrument Name VG 70-250 S
Ionization Type EI
Literature Reference DOI 10.1021/np020218u
Molecular Weight 384.384 g/mol
Optical Rotation [a]D25 = -51.5 (c = 0.04, CHCl3)
Reported Formula C21H20O7
SMILES c12cc(ccc2OCO1)C[C@]1([C@](OC([C@@]1(Cc1cc2c(cc1)OCO2)[H])=O)(OC)[H])[H]
SPLASH splash10-000f-0902000000-9106c4bdbfa44320c88f
Source of Spectrum G4-65-1524-10
Wiley ID 1883495