Back to Search
Jatrorrhizine
CAS: 3621-38-3 | C20H20NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3621-38-3
Molecular Formula:
C20H20NO4+
Molecular Mass:
338.38 g/mol
Names and Synonyms:
Jatrorrhizine
Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-
Berbinium, 7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxy-
5,6-Dihydro-3-hydroxy-2,9,10-trimethoxydibenzo[a,g]quinolizinium
Jatrorrhizine
Yatrorizine
Jatrorhizine
Neprotin
7,8,13,13a-Tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium
Neprotine
Jateorhizine
Identifiers:
SMILES:
COC1=CC2=C3C=c4ccc(OC)c(OC)c4=C[NH+]3CCC2=CC1=O
InChI:
InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1
Key Properties
Melting Point
>200 °C (decomp)
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 | 338.38 g/mol | CAS Common Chemistry |
| 338.3830000000001 g/mol | RDKit | |
| 338.13868454008997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Jatrorrhizine | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C2C(=CC1OC)C=3C=C4C=CC(OC)=C(OC)C4=C[N+]3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 | CAS Common Chemistry |
| InChI Key | InChIKey=MXTLAHSTUOXGQF-UHFFFAOYSA-O | CAS Common Chemistry |
| Melting Point | >200 °C (decomp) | CAS Common Chemistry |
| Name | Jatrorrhizine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.2 Ų | RDKit |
| LogP | -0.18199999999999994 | RDKit |
| Molar Refractivity | 93.38070000000005 | RDKit |
