| SpectraBase Compound ID | C2zg5UK7JmE |
|---|---|
| InChI | InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t20-,21+,22?,23?,24+,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,38-,39-,40+,41+,42+/m0/s1 |
| InChIKey | MSSGJMKZJDPGIJ-CVMQGMFYSA-N |
| Mol Weight | 825.0 g/mol |
| Molecular Formula | C42H64O16 |
| Exact Mass | 824.419436 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IoWV0sxOTGd |
|---|---|
| Name | 3-O-[BETA-D-GALACTOPYRANOSYL-(1->2)-BETA-D-GLUCURONOPYRANOSYL]-QUILLAIC-ACID |
| Compound Number | 1A |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H64O16 |
| InChI | InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t20-,21+,22?,23?,24+,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,38-,39-,40+,41+,42+/m0/s1 |
| InChIKey | MSSGJMKZJDPGIJ-CVMQGMFYSA-N |
| Literature Reference Author | M.A.LACAILLE-DUBOIS,B.HANQUET,Z.H.CUI,Z.C.LOU,H.WAGNER |
| Literature Reference Citation | J.NAT.PROD.,62,133(1999) |
| Literature Reference DOI | 10.1021/np980172y |
| Molecular Weight | 824.961 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWCS20444 |