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7,2′-dihidroxi-3′,4′-dimetoxiisoflavano-7-O-glucósido
1. Nombres y Identificadores
- 1.1 Nombre del producto
- 7,2′-dihidroxi-3′,4′-dimetoxiisoflavano-7-O-glucósido
- 1.2 Sinónimos
- 7,2′-dihydroxy-3′,4′-dimethoxyisoflavane-7-O-glucoside;7,2′-Dihydroxy-3′,4′-diMethoxyisoflavan-7-O-β-D-glucopyranoside;3,4-Dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl beta-D-glucopyranoside;7,2′-Dihydroxy-3′,4′-……
- 1.3 CAS No.
- 94367-43-8
- 1.4 CID
- 125142
- 1.5 Fórmula molecular
- C23H28O10
- 1.6 Inchi
- InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12?,17-,19-,20+,21-,23-/m1/s1
- 1.7 InchiKey
- SXHOGLPTLQBGDO-ZPHFBNLKSA-N
- 1.8 Canónico SMILES
- COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)O)OC
- 1.9 Isómero SMILES
- COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC
2. Propiedades
- 2.1 Solubilidad
- Very 微溶 (0.29 g/L) (25 oC),
- 2.2 pKa
- 9.48±0.45(Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Datos químicos computacionales
- Molecular Weight：464.467g/mol
- Molecular Formula：C23H28O10
- Compound Is Canonicalized：True
- Exact Mass：1.1
- XLogP3-AA：464.16824709
- Monoisotopic Mass：464.16824709
- Complexity：622
- Rotatable Bond Count：6
- Hydrogen Bond Donor Count：5
- Hydrogen Bond Acceptor Count：10
- Topological Polar Surface Area：147
- Heavy Atom Count：：33
- Defined Atom Stereocenter Count：5
- Undefined Atom Stereocenter Count：1
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADRSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNyKGMRqieCOlwBUPuAfA4PwOoAABCAAIQABAAAIQABCAAAAAAAAAAA==
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Update Time:2021/04/26
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Update Time:2019/11/25
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Update Time:2019/02/23
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Update Time:2019/02/25
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Update Time:2019/02/23
6. información real del producto
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