Back to Search
Mitraphylline
CAS: 509-80-8 | C21H24N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
509-80-8
Molecular Formula:
C21H24N2O4
Molecular Mass:
368.43 g/mol
Names and Synonyms:
Mitraphylline
Spiro[3H-indole-3,6′(4′aH)-[1H]pyrano[3,4-f]indolizine]-4′-carboxylic acid, 1,2,5′,5′a,7′,8′,10′,10′a-octahydro-1′-methyl-2-oxo-, methyl ester, (1′S,3R,4′aS,5′aS,10′aR)-
Mitraphylline
Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19α)-
Rubradinine
Rubradinin
Mitraphyllin
Ajmalicine oxindole B
Spiro[3H-indole-3,6′(4′aH)-[1H]pyrano[3,4-f]indolizine]-4′-carboxylic acid, 1,2,5′,5′a,7′,8′,10′,10′a-octahydro-1′-methyl-2-oxo-, methyl ester, [1′S-(1′α,4′aα,5′aα,6′β,10′aβ)]-
Identifiers:
SMILES:
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(O)=Nc5ccccc54)[C@@H]3C[C@H]12
InChI:
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
Key Properties
Melting Point
258-267 °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 | 368.43 g/mol | CAS Common Chemistry |
| 368.43300000000005 g/mol | RDKit | |
| 368.173607248 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mitraphylline | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=COC(C)C2CN3CCC4(C(=O)NC=5C=CC=CC54)C3CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JMIAZDVHNCCPDM-DAFCLMLCSA-N | CAS Common Chemistry |
| Melting Point | 258-267 °C | CAS Common Chemistry |
| Name | Mitraphylline | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.36 Ų | RDKit |
| LogP | 2.7120000000000006 | RDKit |
| Molar Refractivity | 100.06480000000003 | RDKit |
