| SpectraBase Compound ID | 1GJLINCHK5p |
|---|---|
| InChI | InChI=1S/C32H40O19/c1-14(33)44-23-12-42-31(28(48-18(5)37)26(23)46-16(3)35)43-13-24-25(45-15(2)34)27(47-17(4)36)29(49-19(6)38)32(51-24)50-22-10-9-20(40-7)11-21(22)30(39)41-8/h9-11,23-29,31-32H,12-13H2,1-8H3/t23-,24-,25-,26+,27+,28-,29-,31+,32-/m1/s1 |
| InChIKey | SSISPSFSESTTPK-DKPCLJASSA-N |
| Mol Weight | 728.7 g/mol |
| Molecular Formula | C32H40O19 |
| Exact Mass | 728.216379 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 501nQpWVcrR |
|---|---|
| Name | Primulaverin, hexaacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 728.216379049 u |
| Formula | C32H40O19 |
| InChI | InChI=1S/C32H40O19/c1-14(33)44-23-12-42-31(28(48-18(5)37)26(23)46-16(3)35)43-13-24-25(45-15(2)34)27(47-17(4)36)29(49-19(6)38)32(51-24)50-22-10-9-20(40-7)11-21(22)30(39)41-8/h9-11,23-29,31-32H,12-13H2,1-8H3/t23-,24-,25-,26+,27+,28-,29-,31+,32-/m1/s1 |
| InChIKey | SSISPSFSESTTPK-DKPCLJASSA-N |
| Molecular Weight | 728.653 g/mol |
| SMILES | C(C1=C(C=CC(=C1)OC)O[C@]1([C@@]([C@]([C@@]([C@](O1)(CO[C@]1([C@@]([C@]([C@@](CO1)(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])[H])[H])(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])[H])(=O)OC |