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SCABEROSIDE-A3;3-O-BETA-[6-O-METHYL-GLUCURONOPYRANOSYL]-ECHINOCYSTIC-ACID-28-O-[APIOFURANOSYL-(1->3)-[XYLOPYRANOSYL-(1->4)]-RHAMNOPYRANOSYL-(1->2)

Compound with spectra: 1 NMR

SCABEROSIDE-A3;3-O-BETA-[6-O-METHYL-GLUCURONOPYRANOSYL]-ECHINOCYSTIC-ACID-28-O-[APIOFURANOSYL-(1->3)-[XYLOPYRANOSYL-(1->4)]-RHAMNOPYRANOSYL-(1->2)
SpectraBase Compound ID I3htds3GaKj
InChI InChI=1S/C58H92O26/c1-24-40(80-46-37(67)33(63)27(60)20-75-46)41(81-50-44(70)57(73,22-59)23-77-50)39(69)48(78-24)83-43-34(64)28(61)21-76-49(43)84-51(72)58-17-16-52(2,3)18-26(58)25-10-11-30-54(6)14-13-32(79-47-38(68)35(65)36(66)42(82-47)45(71)74-9)53(4,5)29(54)12-15-55(30,7)56(25,8)19-31(58)62/h10,24,26-44,46-50,59-70,73H,11-23H2,1-9H3/t24-,26?,27+,28-,29?,30?,31+,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,46-,47+,48-,49-,50-,54-,55+,56+,57+,58+/m0/s1
InChIKey OOAPEJATVYBYAK-PJZXMGQYSA-N
Mol Weight 1205.3 g/mol
Molecular Formula C58H92O26
Exact Mass 1204.587683 g/mol
Enantiomer InChIKey OOAPEJATVYBYAK-CFEOYQTISA-N

View Spectrum of SCABEROSIDE-A3;3-O-BETA-[6-O-METHYL-GLUCURONOPYRANOSYL]-ECHINOCYSTIC-ACID-28-O-[APIOFURANOSYL-(1->3)-[XYLOPYRANOSYL-(1->4)]-RHAMNOPYRANOSYL-(1->2)

13C NMR Spectrum
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Solvent C5D5N
13',16':18',21'-dietheno-1,1''-diethyl-3',14',20',31'-tetramethyldispiro[piperidine-4,17'-[5,12,22,29]tetraoxa[37,40,41]triazatetracyclo[31.13.1.0.(4,45).0(30,35)]heptatetraconta-1',3',13',15',18',20',30',34',35',45'-decaene-47',4''-piperidine]-38',42'-dione
6H,13H-5,13:6,12-Dietheno-5a,12a-(methaniminomethano)-1H,5H,8H,12H-[1,2,4]triazolo[1,2-a][1,2,4]triazolo[1',2':1,2]pyridazino[4,5-d]pyridazine-18-acetic acid, 2,3,9,10-tetrahydro-.alpha.-(2-methylpropyl)-1,3,8,10,17,19-hexaoxo-2,9-diphenyl-, hexyl ester, stereoisomer
2-Propenoic acid, 3-phenyl-, 1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-3a,6b-dihydroxy-1,1,5,7-tetramethyl-4-oxo-2a-[[(1-oxo-3-phenyl-2-propenyl)oxy]methyl]-8aH-cyclopropa[5',6']benz[1',2':7,8]az uleno[5,6-b]oxirene-8,8a-diyl ester, [1aR-(1a.alpha.,1b.beta.,1c.beta.,2a.beta.,3a.beta.,6a.alpha.,6b.alpha.,7.alpha.,8.beta.,8a.alpha.)]-
Methyl 2.beta.-(2'-(m-isopropyl-phenyl)ethyl)-1.beta.,3.alpha.-dimethyl-cyclohexanecarboxylate (so name and structure in Anderson & Botto) but MS (intense fragement at m/z = 187) and RT suggest 2.alpha.-epimer instead, with Reg. No. 19556-80-0? a methyl seco-dehydro-abietate
4H-9,12:15,18-Dietheno-28,31-imino-26,23-methenopyrrolo[2,3-n][1,19,6]dioxaazacyclohentriacontine-6,21,24(5H,22H,25H)-trione, 30-ethyl-2-[(3-ethyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-8,13,14,19-tetrahydro-3,29,34-trimethyl-, (Z,Z,Z)-
{(4a,5,6,7,7a-.eta.)-4-(2",2"-Dimethyl-1",3"-dioxolan-4"-yl)-3a,5,8,8a-tetrahydro-2,2-dimethyl-4H-indeno[5,6-d]-1,3-dioxol-5-yl}-{(4',5',6',7',7a'-.eta.)-5'-(chloromercurio)-4'-(2"',2"'-dimethyl-1'",3'"-dioxolan-4"'-yl}-3a',5',8',8a'-tetrahydro-2',2'-dimethyl-4H-indeno5,6-d]-1',3'-dioxol-5'-yl}- iron (II)
Cobalt, bis(cyano-C)(8,11-diethyl-2,3,3a,7,8,9,10,11,12,16,17,20a-dodecahydro-3a,5,8,9,12,14,17,17-octamethyl-7,12,16,20a-tetrapropyl-10,13-imino-4,20:9,16:18,15-trinitrilo-6H-cyclononadeca[b]furanato-N21,N22,N23,N24)-, stereoisomer
1,6-Dioxaspiro[4.5]decane-7-hexanoic acid, 2-[5-ethyltetrahydro-5-[tetrahydro-3-methyl-5-[tetrahydro-6-(hydroxym ethyl)-3,5-dimethyl-2H-pyran-2-yl]-2-furyl]-2-furyl]-9-hydroxy-.delta.-methoxy-.epsilon.,2,8-trimethyl-, methyl ester, diacetate
Benzo[4,5]cyclodeca[1,2-b]furan-2,11(1H,3aH)-dione, 8,13-bis(acetyloxy)-4-chloro-4,5,8,8a,9,10,12,12a,13,13a-decahydro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-, [1R-(1R*,3aR*,4S*,6Z,8S*,8aS*,12R*,12aS*,13S*,13aR*)]-
(5b.alpha.,5c.alpha.,8a.alpha.,8b.alpha.)-5c,8c-Dibromo-5b,7,8b-trimethyl-2-(4-methylphenyl)-5,5b,5c,8a,8b,9-hexahydro-1H,6H-pyrrolo[4'',5'':3',4']cyclobuta[1',2':3,4]cyclobuta[1,2-d][1,2,4]triazolo[1,2-a]pyridazine-1,3,6,8(2H,7H)-tetraone
Title Journal or Book Year
Advances in structural elucidation of glucuronide oleanane-type triterpene carboxylic acid 3,28-O-bisdesmosides (1962–1997) Phytochemistry 1999
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