| SpectraBase Compound ID | A9fJ4A8mCXD |
|---|---|
| InChI | InChI=1S/C37H42O20/c1-50-19-6-13(2-4-16(19)41)33-24(12-51-36-32(49)30(47)35(23(11-39)56-36)57-37-31(48)28(45)26(43)22(10-38)55-37)52-18-5-3-14(7-20(18)53-33)34-29(46)27(44)25-17(42)8-15(40)9-21(25)54-34/h2-9,22-24,26,28-43,45-49H,10-12H2,1H3/t22-,23+,24?,26+,28+,29-,30+,31-,32+,33?,34?,35+,36+,37+/m0/s1 |
| InChIKey | KRUWIRPGVLMSMV-PQXXBFEMSA-N |
| Mol Weight | 806.7 g/mol |
| Molecular Formula | C37H42O20 |
| Exact Mass | 806.226944 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5dcuajdBEKe |
|---|---|
| Name | SILYBIN-23-O-BETA-LACTOSIDE;DIASTEREOISOMER-#1 |
| Compound Number | 4B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C37H42O20 |
| InChI | InChI=1S/C37H42O20/c1-50-19-6-13(2-4-16(19)41)33-24(12-51-36-32(49)30(47)35(23(11-39)56-36)57-37-31(48)28(45)26(43)22(10-38)55-37)52-18-5-3-14(7-20(18)53-33)34-29(46)27(44)25-17(42)8-15(40)9-21(25)54-34/h2-9,22-24,26,28-43,45-49H,10-12H2,1H3/t22-,23+,24?,26+,28+,29-,30+,31-,32+,33?,34?,35+,36+,37+/m0/s1 |
| InChIKey | KRUWIRPGVLMSMV-PQXXBFEMSA-N |
| Literature Reference Author | V.KREN,J.KUBISCH,P.SEDMERA,P.HALADA,L.CVAK,R.GEBHARDT,J.ULRI CHOVA,V.SIMANEK |
| Literature Reference Citation | J.CHEM.SOC.PERKIN-1,2467(1997) |
| Literature Reference DOI | 10.1039/a703283h |
| Molecular Weight | 806.728 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWKP2611 |