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Palmatine
CAS: 3486-67-7 | C21H22NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3486-67-7
Molecular Formula:
C21H22NO4+
Molecular Mass:
352.41 g/mol
Names and Synonyms:
Palmatine
Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-
Berbinium, 7,8,13,13a-tetradehydro-2,3,9,10-tetramethoxy-
Palmatine
5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium
Berbericinine
O,O-Dimethyldemethyleneberberine
Depiline
Fibrauretin
Huang Teng Su
Fibrauretine
2,3,9,10-Tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
Identifiers:
SMILES:
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChI:
InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
Key Properties
Melting Point
187-189 °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 | 352.41 g/mol | CAS Common Chemistry |
| 352.41000000000014 g/mol | RDKit | |
| 352.15433460409 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Palmatine | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC2=CC=3C4=CC(OC)=C(OC)C=C4CC[N+]3C=C2C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUCQEUCGKKTEBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-189 °C | CAS Common Chemistry |
| Name | Palmatine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.800000000000004 Ų | RDKit |
| LogP | 3.384800000000002 | RDKit |
| Molar Refractivity | 99.49100000000006 | RDKit |
