1. Primary Information
| English name: | Pinocembrin 7-O-(4'',6''-hexahydroxydiphenoyl)-beta-D-glucose |
| CAS No.: | 1825287-22-6 |
| Molecular formula: | C35H28O17 |
| Molecular weight: | 720.6 g/mol |
| SMILES: | C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C4C(O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)O)O)C7=CC=CC=C7 |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 6400 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-13-[[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
4.2 InChI
InChI=1S/C35H28O17/c36-16-6-13(7-21-25(16)17(37)10-20(50-21)12-4-2-1-3-5-12)49-35-31(45)30(44)32-22(51-35)11-48-33(46)14-8-18(38)26(40)28(42)23(14)24-15(34(47)52-32)9-19(39)27(41)29(24)43/h1-9,20,22,30-32,35-36,38-45H,10-11H2/t20-,22+,30+,31+,32+,35+/m0/s1
4.3 InChIKey
SHBQSNYBINOTIL-UFMKBGOESA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C4C(O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)O)O)C7=CC=CC=C7
4.5 Isomeric SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@H]4[C@H](O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)O)O)C7=CC=CC=C7
