| SpectraBase Compound ID | BHjPakhlCut |
|---|---|
| InChI | InChI=1S/C27H34N2O8/c1-14(30)35-23-13-34-27(26(37-16(3)32)25(23)36-15(2)31)33-12-17-8-20-19-6-5-7-21-24(19)18(10-28-21)9-22(20)29(4)11-17/h5-7,10,17,20,22-23,25-28H,8-9,11-13H2,1-4H3/t17-,20-,22-,23+,25+,26-,27-/m1/s1 |
| InChIKey | ZWGAHGKNYSPUNK-KLPXWMKNSA-N |
| Mol Weight | 514.6 g/mol |
| Molecular Formula | C27H34N2O8 |
| Exact Mass | 514.231516 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J7n93hwhcT3 |
|---|---|
| Name | D-6-Methyl-8-(2,3,4-tri-o-acetyl-alpha-L-arabinopyranosyloxymethyl)-ergolin-I |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 514.231516055 u |
| Formula | C27H34N2O8 |
| InChI | InChI=1S/C27H34N2O8/c1-14(30)35-23-13-34-27(26(37-16(3)32)25(23)36-15(2)31)33-12-17-8-20-19-6-5-7-21-24(19)18(10-28-21)9-22(20)29(4)11-17/h5-7,10,17,20,22-23,25-28H,8-9,11-13H2,1-4H3/t17-,20-,22-,23+,25+,26-,27-/m1/s1 |
| InChIKey | ZWGAHGKNYSPUNK-KLPXWMKNSA-N |
| Molecular Weight | 514.575 g/mol |
| SMILES | C1[C@@]([C@@]([C@]([C@@](O1)(OC[C@@]1(C[C@]2([C@@](CC=3C=4C2=CC=CC4NC3)(N(C1)C)[H])[H])[H])[H])(OC(=O)C)[H])(OC(C)=O)[H])(OC(C)=O)[H] |