| SpectraBase Compound ID | 8349UkrYdfB |
|---|---|
| InChI | InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m1/s1 |
| InChIKey | NVLTYOJHPBMILU-XNJGVTPASA-N |
| Mol Weight | 311.29 g/mol |
| Molecular Formula | C14H17NO7 |
| Exact Mass | 311.100502 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1WA59dOvDX7 |
|---|---|
| Name | (2-S)-Dhurin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 311.100501884 u |
| Formula | C14H17NO7 |
| InChI | InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m1/s1 |
| InChIKey | NVLTYOJHPBMILU-XNJGVTPASA-N |
| Molecular Weight | 311.290 g/mol |
| SMILES | C(#N)[C@](C1=CC=C(O)C=C1)(O[C@@]1([C@@](O)([C@](O)([C@@](O)([C@@](O1)(CO)[H])[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.887163 |