| SpectraBase Compound ID | 9jTHz8OCLwg |
|---|---|
| InChI | InChI=1S/C55H80O19/c1-27-42(66-29(3)57)44(68-31(5)59)46(70-33(7)61)48(65-27)73-41-19-21-54(14)39(52(41,11)12)18-20-53(13)36-17-22-55(24-23-51(9,10)25-37(55)35(36)15-16-40(53)54)50(63)74-49-47(71-34(8)62)45(69-32(6)60)43(67-30(4)58)38(72-49)26-64-28(2)56/h27,37-49H,15-26H2,1-14H3/t27-,37?,38-,39?,40?,41+,42-,43-,44+,45+,46-,47-,48+,49+,53+,54+,55-/m1/s1 |
| InChIKey | VMTQNTSFYSSMCO-PWUQFYGQSA-N |
| Mol Weight | 1045.2 g/mol |
| Molecular Formula | C55H80O19 |
| Exact Mass | 1044.52938 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BNmebIqXb9V |
|---|---|
| Name | PYROCINCHOLIC-ACID-HEPTAACETOXY-3-BETA-O-BETA-6-DEOXY-D-GLUCOPYRANOSIDE-28-O-BETA-D-GLUCOPYRANOSIDE |
| Compound Number | 1A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C55H80O19 |
| InChI | InChI=1S/C55H80O19/c1-27-42(66-29(3)57)44(68-31(5)59)46(70-33(7)61)48(65-27)73-41-19-21-54(14)39(52(41,11)12)18-20-53(13)36-17-22-55(24-23-51(9,10)25-37(55)35(36)15-16-40(53)54)50(63)74-49-47(71-34(8)62)45(69-32(6)60)43(67-30(4)58)38(72-49)26-64-28(2)56/h27,37-49H,15-26H2,1-14H3/t27-,37?,38-,39?,40?,41+,42-,43-,44+,45+,46-,47-,48+,49+,53+,54+,55-/m1/s1 |
| InChIKey | VMTQNTSFYSSMCO-PWUQFYGQSA-N |
| Literature Reference Author | A.RUMBERO,P.VAZQUEZ,M.BRUIX |
| Literature Reference Citation | MAGN.RES.CHEM.,34,151(1996) |
| Literature Reference DOI | 10.1002/(sici)1097-458x(199602)34:2<151::aid-omr851>3.0.co;2-4 |
| Molecular Weight | 1045.229 g/mol |
| Solvent | PYRIDINE-D5 |
| Source File Reference | UWCP2234 |