1. Primary Information
| English name: | methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate |
| CAS No.: | 1985597-72-5 |
| Molecular formula: | C22H22O11 |
| Molecular weight: | 462.4 g/mol |
| SMILES: | COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC=C(C=C4)O)O)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 5200 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate
4.2 InChI
InChI=1S/C22H22O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-7,14,17-20,22-24,26-28H,8H2,1H3/t14-,17-,18-,19+,20-,22+/m0/s1
4.3 InChIKey
VXDMNDDYZSDEEQ-QBUJOIIVSA-N
4.4 Canonical SMILES
COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC=C(C=C4)O)O)O)O)O
4.5 Isomeric SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC=C(C=C4)O)O)O)O)O
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
