| SpectraBase Compound ID | KGbwA2bckFu |
|---|---|
| InChI | InChI=1S/C35H36O15/c1-47-27-16-21(4-10-24(27)38)6-12-31(42)49-29-18-35(34(45)46,50-32(43)13-7-20-3-9-23(37)26(40)15-20)17-28(33(29)44)48-30(41)11-5-19-2-8-22(36)25(39)14-19/h2-4,6,8-10,12,14-16,28-29,33,36-40,44H,5,7,11,13,17-18H2,1H3,(H,45,46)/b12-6+/t28-,29-,33+,35-/m0/s1 |
| InChIKey | XDEMNTIHYAATHM-LPMVBFSDSA-N |
| Mol Weight | 696.7 g/mol |
| Molecular Formula | C35H36O15 |
| Exact Mass | 696.20542 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8ImjRkfT0TV |
|---|---|
| Name | FERULOYLPODOSPERMIC_ACID_A;3-O-FERULOYL-1,5-DI-O-DIHYDROCAFFEOYLQUINIC_ACID |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C35H36O15 |
| InChI | InChI=1S/C35H36O15/c1-47-27-16-21(4-10-24(27)38)6-12-31(42)49-29-18-35(34(45)46,50-32(43)13-7-20-3-9-23(37)26(40)15-20)17-28(33(29)44)48-30(41)11-5-19-2-8-22(36)25(39)14-19/h2-4,6,8-10,12,14-16,28-29,33,36-40,44H,5,7,11,13,17-18H2,1H3,(H,45,46)/b12-6+/t28-,29-,33+,35-/m0/s1 |
| InChIKey | XDEMNTIHYAATHM-LPMVBFSDSA-N |
| Literature Reference Author | N.TSEVEGSUREN,R.A.EDRADA,W.LIN,R.EBEL,C.TORRE,S.ORTLEPP,V.WR AY,P.PROKSCH |
| Literature Reference Citation | J.NAT.PROD.,70,962(2007) |
| Literature Reference DOI | 10.1021/np070013r |
| Molecular Weight | 696.662 g/mol |
| Sample ID | 30540 |
| Solvent | CD3OD |