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Apiin
CAS: 26544-34-3 | C26H28O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26544-34-3
Molecular Formula:
C26H28O14
Molecular Mass:
564.50 g/mol
Names and Synonyms:
Apiin
4H-1-Benzopyran-4-one, 7-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
Apiin
7-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Apigenin 7-O-β-D-apiofuranosyl(1→2)-β-D-glucopyranoside
Identifiers:
SMILES:
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
InChI:
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
Key Properties
Melting Point
232-233 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 564.50 g/mol | CAS Common Chemistry |
| 564.4960000000002 g/mol | RDKit | |
| 564.1479055759999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Apiin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NTDLXWMIWOECHG-YRCFQSNFSA-N | CAS Common Chemistry |
| Melting Point | 232-233 °C | CAS Common Chemistry |
| Name | Apiin | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 228.96999999999994 Ų | RDKit |
| LogP | -1.4851999999999999 | RDKit |
| Molar Refractivity | 132.29340000000002 | RDKit |
