| SpectraBase Compound ID | 3iBt4DuYwyu |
|---|---|
| InChI | InChI=1S/C42H66O20/c1-19(10-13-55-35(51)23-17-57-37(27-21(23)8-11-41(27,3)53)61-39-33(49)31(47)29(45)25(14-43)59-39)6-5-7-20(2)16-56-36(52)24-18-58-38(28-22(24)9-12-42(28,4)54)62-40-34(50)32(48)30(46)26(15-44)60-40/h17-22,25-34,37-40,43-50,53-54H,5-16H2,1-4H3/t19?,20?,21-,22+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,37+,38-,39-,40-,41+,42-/m1/s1 |
| InChIKey | DDZSTZLOUPLIAN-MFDMBNPZSA-N |
| Mol Weight | 891.0 g/mol |
| Molecular Formula | C42H66O20 |
| Exact Mass | 890.414745 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3pvO2b7XT5j |
|---|---|
| Name | PREMNAODOROSIDE_A;1,8-DIESTER_OF_MUSSAENOSIDIC_ACID_OF_3,7-DIMETHYLOCTAN-1,8-DIOL |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H66O20 |
| InChI | InChI=1S/C42H66O20/c1-19(10-13-55-35(51)23-17-57-37(27-21(23)8-11-41(27,3)53)61-39-33(49)31(47)29(45)25(14-43)59-39)6-5-7-20(2)16-56-36(52)24-18-58-38(28-22(24)9-12-42(28,4)54)62-40-34(50)32(48)30(46)26(15-44)60-40/h17-22,25-34,37-40,43-50,53-54H,5-16H2,1-4H3/t19?,20?,21-,22+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,37+,38-,39-,40-,41+,42-/m1/s1 |
| InChIKey | DDZSTZLOUPLIAN-MFDMBNPZSA-N |
| Literature Reference Author | H.OTSUKA,N.KASHIMA,T.HAYASHI,N.KUBO,K.YAMASAKI,W.G.PADOLINA |
| Literature Reference Citation | PHYTOCHEM.,31,3129(1992) |
| Literature Reference DOI | 10.1016/0031-9422(92)83459-C |
| Molecular Weight | 890.974 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWMZ21440 |