![SHIMADOSIDE-A;3-O-BETA-[GLUCURONOPYRANOSYL]-ECHINOCYSTIC-ACID-28-O-[XYLOPYRANOSYL-(1->3)-XYLOPYRANOSYL-(1->4)-RHAMNOPYRANOSYL-(1->2)-XYLOPYRANOSYL](/api/spectrum/Da83fMOIgRh/structure.png?h=300&w=458 "SHIMADOSIDE-A;3-O-BETA-[GLUCURONOPYRANOSYL]-ECHINOCYSTIC-ACID-28-O-[XYLOPYRANOSYL-(1->3)-XYLOPYRANOSYL-(1->4)-RHAMNOPYRANOSYL-(1->2)-XYLOPYRANOSYL")
| SpectraBase Compound ID | BHJ015lgwJB |
|---|---|
| InChI | InChI=1S/C57H90O26/c1-22-41(79-47-40(70)42(27(60)21-75-47)80-46-37(67)32(62)25(58)19-74-46)36(66)39(69)48(77-22)82-44-33(63)26(59)20-76-50(44)83-51(73)57-16-15-52(2,3)17-24(57)23-9-10-29-54(6)13-12-31(78-49-38(68)34(64)35(65)43(81-49)45(71)72)53(4,5)28(54)11-14-55(29,7)56(23,8)18-30(57)61/h9,22,24-44,46-50,58-70H,10-21H2,1-8H3,(H,71,72)/t22-,24?,25-,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+/m0/s1 |
| InChIKey | BYBNLTUPSXGVAV-NDMFBZEVSA-N |
| Mol Weight | 1191.3 g/mol |
| Molecular Formula | C57H90O26 |
| Exact Mass | 1190.572033 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Da83fMOIgRh |
|---|---|
| Name | SHIMADOSIDE-A;3-O-BETA-D-GLUCOPYRANOSIDURONIC-ACID-3-BETA,16-ALPHA-DIHYDROXYOLEAN-12-EN-28-OIC-ACID-28-O-BETA-D-XYLOPYRANOSYL-(1->3)-BETA-D-XYLOPYR |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C57H90O26 |
| InChI | InChI=1S/C57H90O26/c1-22-41(79-47-40(70)42(27(60)21-75-47)80-46-37(67)32(62)25(58)19-74-46)36(66)39(69)48(77-22)82-44-33(63)26(59)20-76-50(44)83-51(73)57-16-15-52(2,3)17-24(57)23-9-10-29-54(6)13-12-31(78-49-38(68)34(64)35(65)43(81-49)45(71)72)53(4,5)28(54)11-14-55(29,7)56(23,8)18-30(57)61/h9,22,24-44,46-50,58-70H,10-21H2,1-8H3,(H,71,72)/t22-,24?,25-,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+/m0/s1 |
| InChIKey | BYBNLTUPSXGVAV-NDMFBZEVSA-N |
| Literature Reference Author | Y.SHAO,O.POOBRASERT,C.T.HO,C.K.CHIN,G.A.CORDELL |
| Literature Reference Citation | PHYTOCHEM.,43,195(1996) |
| Literature Reference DOI | 10.1016/0031-9422(96)00247-6 |
| Molecular Weight | 1191.326 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWMS1936 |