![CERTONARDOSIDE-D;SODIUM-SALT-OF-(E)-(24R,25S)-26-O-[2-O-METHYL-BETA-D-XYLOPYRANOSYL-(1->2)-3-O-SULFONATO-BETA-D-XYLOPYRANOSYL]-24-METHYL-5-ALPHA-CH](/api/spectrum/J03UPCmKE0c/structure.png?h=300&w=458 "CERTONARDOSIDE-D;SODIUM-SALT-OF-(E)-(24R,25S)-26-O-[2-O-METHYL-BETA-D-XYLOPYRANOSYL-(1->2)-3-O-SULFONATO-BETA-D-XYLOPYRANOSYL]-24-METHYL-5-ALPHA-CH")
| SpectraBase Compound ID | LLsGJX14LFy |
|---|---|
| InChI | InChI=1S/C39H66O17S.Na/c1-18(20(3)15-52-35-33(31(26(44)17-53-35)56-57(48,49)50)55-36-32(51-6)30(46)25(43)16-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)47;/h7-8,18-36,40-47H,9-17H2,1-6H3,(H,48,49,50);/q;+1/p-1/b8-7+;/t18-,19+,20-,21?,22-,23+,24-,25+,26+,27?,28?,29-,30-,31-,32+,33+,34?,35+,36-,37+,38+,39-;/m0./s1 |
| InChIKey | BJYGLWXAKJJLNL-MUVCSHQISA-M |
| Mol Weight | 861.0 g/mol |
| Molecular Formula | C39H65NaO17S |
| Exact Mass | 860.384016 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J03UPCmKE0c |
|---|---|
| Name | CERTONARDOSIDE-D;SODIUM-SALT-OF-(E)-(24R,25S)-26-O-[2-O-METHYL-BETA-D-XYLOPYRANOSYL-(1->2)-3-O-SULFONATO-BETA-D-XYLOPYRANOSYL]-24-METHYL-5-ALPHA-CH |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H65NaO17S |
| InChI | InChI=1S/C39H66O17S.Na/c1-18(20(3)15-52-35-33(31(26(44)17-53-35)56-57(48,49)50)55-36-32(51-6)30(46)25(43)16-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)47;/h7-8,18-36,40-47H,9-17H2,1-6H3,(H,48,49,50);/q;+1/p-1/b8-7+;/t18-,19+,20-,21?,22-,23+,24-,25+,26+,27?,28?,29-,30-,31-,32+,33+,34?,35+,36-,37+,38+,39-;/m0./s1 |
| InChIKey | BJYGLWXAKJJLNL-MUVCSHQISA-M |
| Literature Reference Author | W.WANG,F.LI,N.ALAM,Y.LIU,J.HONG,C.K.LEE,K.S.IM,J.H.JUNG |
| Literature Reference Citation | J.NAT.PROD.,65,1649(2002) |
| Literature Reference DOI | 10.1021/np020234r |
| Molecular Weight | 860.985 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWSI7242 |