| SpectraBase Compound ID | If3kY5ZDAGm |
|---|---|
| InChI | InChI=1S/C33H40O17/c1-12(2)3-4-13-5-14(6-18(38)23(13)39)30-16(9-34)24(40)22-17(37)7-15(8-19(22)47-30)46-33-31(28(44)26(42)21(11-36)49-33)50-32-29(45)27(43)25(41)20(10-35)48-32/h3,5-8,20-21,25-29,31-39,41-45H,4,9-11H2,1-2H3/t20-,21-,25-,26-,27+,28+,29-,31-,32+,33-/m1/s1 |
| InChIKey | ZDGISMQFYIDRSP-KZGGGLRYSA-N |
| Mol Weight | 708.7 g/mol |
| Molecular Formula | C33H40O17 |
| Exact Mass | 708.22655 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LIhlmq90mUU |
|---|---|
| Name | PEDUNCULOSIMOSIDE_C;5'-(3-METHYL-2-BUTEN-1-YL)-OPHIOGLONOL_7-O-BETA-D-GLUCOPYRANOSYL-(1->2)-BETA-D-GLUCOPYRANOSIDE |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C33H40O17 |
| InChI | InChI=1S/C33H40O17/c1-12(2)3-4-13-5-14(6-18(38)23(13)39)30-16(9-34)24(40)22-17(37)7-15(8-19(22)47-30)46-33-31(28(44)26(42)21(11-36)49-33)50-32-29(45)27(43)25(41)20(10-35)48-32/h3,5-8,20-21,25-29,31-39,41-45H,4,9-11H2,1-2H3/t20-,21-,25-,26-,27+,28+,29-,31-,32+,33-/m1/s1 |
| InChIKey | ZDGISMQFYIDRSP-KZGGGLRYSA-N |
| Literature Reference Author | C.X.WAN,P.H.ZHANG,J.G.LUO,L.Y.KONG |
| Literature Reference Citation | J.NAT.PROD.,74,683(2011) |
| Literature Reference DOI | 10.1021/np100745z |
| Molecular Weight | 708.670 g/mol |
| Sample ID | 37257 |
| Solvent | DMSO-D6 |