| SpectraBase Compound ID | HeJNTAMoEUi |
|---|---|
| InChI | InChI=1S/C59H94O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-31,33-52,60-63,65-75H,11-21H2,1-9H3/t22-,23-,24+,26?,27+,28+,29-,30?,31?,33-,34+,35-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48-,49-,50+,51+,52+,55+,56+,57-,58-,59-/m1/s1 |
| InChIKey | DTOBVCYSKAIXEV-CIUSOEJESA-N |
| Mol Weight | 1235.4 g/mol |
| Molecular Formula | C59H94O27 |
| Exact Mass | 1234.598248 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1NqRmf2a8M0 |
|---|---|
| Name | BERNARDIOSIDE-C2;3-O-BETA-D-GLU-2-BETA,3-BETA,23-TRIHYDROXY-16-OXOOLEAN-12-EN-2OIC-ACID-28-O-ALPHA-L-RHA-(1->3)-BETA-D-XYL-(1->4)-ALP |
| Compound Number | 7 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C59H94O27 |
| InChI | InChI=1S/C59H94O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-31,33-52,60-63,65-75H,11-21H2,1-9H3/t22-,23-,24+,26?,27+,28+,29-,30?,31?,33-,34+,35-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48-,49-,50+,51+,52+,55+,56+,57-,58-,59-/m1/s1 |
| InChIKey | DTOBVCYSKAIXEV-CIUSOEJESA-N |
| Literature Reference Author | T.SCHOEPKE,H.THIELE,K.HILLER,V.WRAY,M.NIMTZ |
| Literature Reference Citation | J.NAT.PROD.,59,939(1996) |
| Literature Reference DOI | 10.1021/np960400t |
| Molecular Weight | 1235.379 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWVP745 |