| SpectraBase Compound ID | BRq0CWMqzfd |
|---|---|
| InChI | InChI=1S/C33H38O16/c1-16(34)40-13-22-24(42-17(2)35)25(43-18(3)36)26(44-19(4)37)28(45-22)47-33-12-23-31(33,15-41-27(39)21-10-8-7-9-11-21)29-48-30(33,6)14-32(23,49-29)46-20(5)38/h7-11,22-26,28-29H,12-15H2,1-6H3/t22-,23-,24+,25+,26-,28+,29-,30+,31+,32+,33-/m1/s1 |
| InChIKey | KGAUAENBWDRVTI-RXIGTCOHSA-N |
| Mol Weight | 690.7 g/mol |
| Molecular Formula | C33H38O16 |
| Exact Mass | 690.215985 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1fbiB59H1Uy |
|---|---|
| Name | Paeoniflorin, 5ac derivative |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 690.215985128 u |
| Formula | C33H38O16 |
| InChI | InChI=1S/C33H38O16/c1-16(34)40-13-22-24(42-17(2)35)25(43-18(3)36)26(44-19(4)37)28(45-22)47-33-12-23-31(33,15-41-27(39)21-10-8-7-9-11-21)29-48-30(33,6)14-32(23,49-29)46-20(5)38/h7-11,22-26,28-29H,12-15H2,1-6H3/t22-,23-,24+,25+,26-,28+,29-,30+,31+,32+,33-/m1/s1 |
| InChIKey | KGAUAENBWDRVTI-RXIGTCOHSA-N |
| SMILES | C(OC[C@@]12[C@]3(C[C@]1([C@]1(O[C@]2([H])O[C@]3(C1)OC(=O)C)C)O[C@]1([C@@]([C@]([C@]([C@](O1)(COC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])[H])[H])(=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.952489 |