| SpectraBase Compound ID | 5JBzNLbJVfd |
|---|---|
| InChI | InChI=1S/C42H46O21/c1-16-11-26-31(28(12-16)55-18(3)43)34(51)32-27(33(26)50)13-25(52-10)14-29(32)62-42-40(61-24(9)49)38(59-22(7)47)36(57-20(5)45)30(63-42)15-53-41-39(60-23(8)48)37(58-21(6)46)35(17(2)54-41)56-19(4)44/h11-14,17,30,35-42H,15H2,1-10H3/t17-,30-,35-,36-,37+,38+,39+,40-,41+,42-/m0/s1 |
| InChIKey | CXGKCZCUBYIKQK-BMVOZIIXSA-N |
| Mol Weight | 886.8 g/mol |
| Molecular Formula | C42H46O21 |
| Exact Mass | 886.253158 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GoT5taFYHDX |
|---|---|
| Name | PHYSCION-8-O-BETA-RUTINOSIDE-PERACETYLATED |
| Compound Number | 5-PERACETATE |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H46O21 |
| InChI | InChI=1S/C42H46O21/c1-16-11-26-31(28(12-16)55-18(3)43)34(51)32-27(33(26)50)13-25(52-10)14-29(32)62-42-40(61-24(9)49)38(59-22(7)47)36(57-20(5)45)30(63-42)15-53-41-39(60-23(8)48)37(58-21(6)46)35(17(2)54-41)56-19(4)44/h11-14,17,30,35-42H,15H2,1-10H3/t17-,30-,35-,36-,37+,38+,39+,40-,41+,42-/m0/s1 |
| InChIKey | CXGKCZCUBYIKQK-BMVOZIIXSA-N |
| Literature Reference Author | C.N.LIN,B.L.WEI |
| Literature Reference Citation | PHYTOCHEM.,33,905(1993) |
| Literature Reference DOI | 10.1016/0031-9422(93)85301-7 |
| Molecular Weight | 886.815 g/mol |
| Solvent | CDCl3 |