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Phellodendrine
CAS: 6873-13-8 | C20H24NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6873-13-8
Molecular Formula:
C20H24NO4+
Molecular Mass:
342.42 g/mol
Names and Synonyms:
Phellodendrine
6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S,13aS)-
13aα-Berbinium, 2,11-dihydroxy-3,10-dimethoxy-7-methyl-
6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-
(7S,13aS)-5,8,13,13a-Tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-6H-dibenzo[a,g]quinolizinium
Phellodendrine
N-Methylcoreximine
(-)-Phellodendrine
Identifiers:
SMILES:
COc1cc2c(cc1O)C[C@H]1c3cc(O)c(OC)cc3CC[N@@+]1(C)C2
InChI:
InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
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/Phellodendrine | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C2C(=CC1OC)C[N+]3(C)CCC4=CC(OC)=C(O)C=C4C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RBBVPNQTBKHOEQ-KKSFZXQISA-O | CAS Common Chemistry |
| Name | (-)-Phellodendrine | CAS Common Chemistry |
| Phellodendrine | 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 | 2.9151000000000016 | RDKit |
| Molar Refractivity | 94.22200000000004 | RDKit |
