| SpectraBase Compound ID | 9mz6z3T4PsZ |
|---|---|
| InChI | InChI=1S/C36H42O17S/c1-17(37)44-15-27-29(46-19(3)39)31(47-20(4)40)33(49-22(6)42)35(51-27)53-30-28(16-45-18(2)38)52-36(34(50-23(7)43)32(30)48-21(5)41)54-26-13-12-24-10-8-9-11-25(24)14-26/h8-14,27-36H,15-16H2,1-7H3/t27-,28-,29-,30?,31+,32+,33-,34-,35?,36-/m1/s1 |
| InChIKey | BMVLBSVALFJPCO-NJAGMKMYSA-N |
| Mol Weight | 778.8 g/mol |
| Molecular Formula | C36H42O17S |
| Exact Mass | 778.214271 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | A456AEAaq5U |
|---|---|
| Name | .beta.-Thionaphthol maltoside heptaacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 778.214271049 u |
| Formula | C36H42O17S |
| InChI | InChI=1S/C36H42O17S/c1-17(37)44-15-27-29(46-19(3)39)31(47-20(4)40)33(49-22(6)42)35(51-27)53-30-28(16-45-18(2)38)52-36(34(50-23(7)43)32(30)48-21(5)41)54-26-13-12-24-10-8-9-11-25(24)14-26/h8-14,27-36H,15-16H2,1-7H3/t27-,28-,29-,30?,31+,32+,33-,34-,35?,36-/m1/s1 |
| InChIKey | BMVLBSVALFJPCO-NJAGMKMYSA-N |
| Molecular Weight | 778.775 g/mol |
| SMILES | [C@@]1([C@](OC([C@@]([C@]1(OC(=O)C)[H])(OC(C)=O)[H])OC1[C@](O[C@@]([C@@]([C@]1(OC(=O)C)[H])(OC(C)=O)[H])(SC1=CC=C2C(=C1)C=CC=C2)[H])(COC(C)=O)[H])(COC(C)=O)[H])(OC(C)=O)[H] |