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Molecule
Oxymatrine
CAS: 16837-52-8 · C15H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16837-52-8
- Molecular Formula
- C15H24N2O2
- Molecular Mass
- 264.37 g/mol
Identifiers
CAS Registry Number
16837-52-8
SMILES
O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34
InChI Key
XVPBINOPNYFXID-LHDUFFHYSA-N
InChI
InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1
Names and Synonyms
- Oxymatrine Common Name
- 1H,5H,10H-Dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one, dodecahydro-, 4-oxide, (4R,7aS,13aR,13bR,13cS)- Synonym
- Matridin-15-one, 1-oxide, (1β)- Synonym
- Matrine, 1-oxide Synonym
- Matrine, N-oxide Synonym
- Oxymatrine Synonym
- Matrine N1-oxide Synonym
- Matrine 1β-oxide Synonym
- (+)-Matrine N-oxide Synonym
- (+)-Oxymatrine Synonym
- 1H,5H,10H-Dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one, dodecahydro-, 4-oxide, [4R-(4α,7aβ,13aα,13bβ,13cβ)]- Synonym
- Ammothamnine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.37 g/mol | CAS Common Chemistry |
| 264.3689999999999 g/mol | RDKit | |
| 264.369 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxymatrine | CAS Common Chemistry |
| Canonical SMILES | O=C1N2CC3CCCN4(=O)CCCC(C2CCC1)C34 | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XVPBINOPNYFXID-LHDUFFHYSA-N | CAS Common Chemistry |
| Melting Point | 199-201 °C | CAS Common Chemistry |
| Name | Oxymatrine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.37 Ų | RDKit |
| 41.31 Ų | chempirical lib | |
| LogP | 1.8842999999999999 | RDKit |
| 1.8843 | RDKit | |
| Molar Refractivity | 71.94940000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 264.183778008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 264.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24N2O2.
