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Magnoflorine
CAS: 2141-09-5 | C20H24NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2141-09-5
Molecular Formula:
C20H24NO4+
Molecular Mass:
342.42 g/mol
Names and Synonyms:
Magnoflorine
4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, (6aS)-
6aα-Aporphinium, 1,11-dihydroxy-2,10-dimethoxy-6-methyl-
4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, (S)-
(6aS)-5,6,6a,7-Tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-4H-dibenzo[de,g]quinolinium
Magnoflorine
Thalictrine
Escholine
Thalictrin
Escholin
(+)-Magnoflorine
α-Magnoflorine
(6AS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,11-diol
Identifiers:
SMILES:
COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3
InChI:
InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
Key Properties
Melting Point
208 °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 | 342.42 g/mol | CAS Common Chemistry |
| 342.41500000000013 g/mol | RDKit | |
| 342.16998466809 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Magnoflorine | CAS Common Chemistry |
| Canonical SMILES | OC=1C(OC)=CC=C2C1C=3C(O)=C(OC)C=C4C3C(C2)[N+](C)(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YLRXAIKMLINXQY-ZDUSSCGKSA-O | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | (+)-Magnoflorine | CAS Common Chemistry |
| Magnoflorine | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 3.011700000000001 | RDKit |
| Molar Refractivity | 95.43600000000005 | RDKit |
