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MS-2;3-O-BETA-[GALACTOPYRANOSYL-(1->2)-[ARABINOPYRANOSYL-(1->3)]-GLUCURONOPYRANOSYL]-QUILLAIC-ACID-28-O-[XYLOPYRANOSYL-(1->3)-XYLOPYRANOSYL-(1->4)

Compound with spectra: 1 NMR

MS-2;3-O-BETA-[GALACTOPYRANOSYL-(1->2)-[ARABINOPYRANOSYL-(1->3)]-GLUCURONOPYRANOSYL]-QUILLAIC-ACID-28-O-[XYLOPYRANOSYL-(1->3)-XYLOPYRANOSYL-(1->4)
SpectraBase Compound ID Luq0tl7lEtS
InChI InChI=1S/C75H118O40/c1-25-38(82)42(86)47(91)64(103-25)113-58-50(94)54(109-65-49(93)44(88)53(26(2)104-65)108-63-52(96)55(32(80)23-102-63)110-61-45(89)39(83)30(78)21-100-61)27(3)105-67(58)115-69(99)75-17-16-70(4,5)18-29(75)28-10-11-35-71(6)14-13-37(72(7,24-77)34(71)12-15-73(35,8)74(28,9)19-36(75)81)107-68-59(114-66-48(92)43(87)41(85)33(20-76)106-66)56(51(95)57(112-68)60(97)98)111-62-46(90)40(84)31(79)22-101-62/h10,24-27,29-59,61-68,76,78-96H,11-23H2,1-9H3,(H,97,98)/t25-,26+,27-,29?,30+,31+,32+,33+,34?,35?,36-,37+,38-,39-,40+,41-,42+,43-,44+,45+,46-,47-,48+,49-,50+,51+,52+,53+,54+,55-,56+,57+,58-,59-,61-,62+,63-,64+,65+,66-,67+,68-,71+,72+,73-,74-,75-/m1/s1
InChIKey DJQILZOFELTRDI-VWYJDKCHSA-N
Mol Weight 1659.7 g/mol
Molecular Formula C75H118O40
Exact Mass 1658.719939 g/mol
Enantiomer InChIKey DJQILZOFELTRDI-RVMKMGPUSA-N

View Spectrum of MS-2;3-O-BETA-[GALACTOPYRANOSYL-(1->2)-[ARABINOPYRANOSYL-(1->3)]-GLUCURONOPYRANOSYL]-QUILLAIC-ACID-28-O-[XYLOPYRANOSYL-(1->3)-XYLOPYRANOSYL-(1->4)

13C NMR Spectrum
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Solvent C5D5N
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
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
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.)]-
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)-
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
6H-Benzo[4,5]cyclodec[1,2-b]oxireno[c]furan-1(13aH)-one, 5,7,10,12-tetrakis(acetyloxy)-2a,5,7,7a,10,11,11a,12-octahydro-11-hydroxy-4,7a,11,13a-tetramethyl-, (2aR*,3Z,5S*,7R*,7aR*,8Z,10S*,11R*,11aR*,12R*,12aS*,13aS*)-
{(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)
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
(2S,5S*,7S*,9S,1-S,12R,13Z,15R)-2-[(2R,5R,6S)-5-Benzyloxy-5-ethyl-6-methyltetrahydropyran-2-yl]-9-[(R)-1-ethyl-2-oxobutyl]-15-(4-methoxybenzyloxy)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.3.5]pentadec-13-ene
Dispiro[piperidine-4,2'-[7,14,24,31]tetraoxapentacyclo[30.2.2.23,6.215,18.220,23]dotetraconta[3,5,15,17,20,22,32,34,35,37,39,41]dodecaen e-19',4''-piperidine], 1,1''-diacetyl-5',33'-dibromo-16',22',36',37',40',41'-hexamethyl-
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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