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Aloin A

View entire compound with spectra: 1 NMR, and 3 MS (GC)

Aloin A
SpectraBase Compound ID FAwTRkrBSAu
InChI InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1
InChIKey AFHJQYHRLPMKHU-WEZNYRQKSA-N
Mol Weight 418.4 g/mol
Molecular Formula C21H22O9
Exact Mass 418.126382 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID A3iMdIGA8ru
Name (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-10H-anthracen-9-one
CAS Registry Number 1415-73-2
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H22O9
InChI InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1
InChIKey AFHJQYHRLPMKHU-WEZNYRQKSA-N
Molecular Weight 418.398 g/mol
SMILES Oc1c2C(c3c([C@]([C@]4([C@@]([C@]([C@@]([C@](O4)(CO)[H])(O)[H])(O)[H])(O)[H])[H])(c2ccc1)[H])cc(cc3O)CO)=O
SPLASH splash10-0a4i-0090000000-647818a1ead1ea1aa4a3
Source of Spectrum CJ-0-14-0
Synonyms (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one (10R)-1,8-dihydroxy-3-methylol-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-10H-anthracen-9-one (10R)-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,8-bis(oxidanyl)-10H-anthracen-9-one 1,8-Dihydroxy-3-hydroxymethyl-10-(6-hydroxymethyl-3,4,5-trihydroxy-2-pyranyl)anthrone 10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone 10-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone ALOIN Aloin A Aloinum Barbaloin EINECS 215-808-0 NSC 227189 NSC 631263
Wiley ID 1377093