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Molecule
(+)-Norisoboldine
CAS: 23599-69-1 · C18H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23599-69-1
- Molecular Formula
- C18H19NO4
- Molecular Mass
- 313.35 g/mol
Identifiers
CAS Registry Number
23599-69-1
SMILES
COc1cc2c(cc1O)C[C@@H]1NCCc3cc(OC)c(O)c-2c31
InChI Key
HORZNQYQXBFWNZ-LBPRGKRZSA-N
InChI
InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1
Names and Synonyms
- (+)-Norisoboldine Synonym
- 4H-Dibenzo[de,g]quinoline-1,9-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-, (6aS)- Synonym
- Laurelliptine Synonym
- 6aα-Noraporphine-1,9-diol, 2,10-dimethoxy- Synonym
- 4H-Dibenzo[de,g]quinoline-1,9-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-, (S)- Synonym
- (6aS)-5,6,6a,7-Tetrahydro-2,10-dimethoxy-4H-dibenzo[de,g]quinoline-1,9-diol Synonym
- Norisoboldine Synonym
- (+)-N-Norisoboldine Synonym
- (+)-Laurelliptine Synonym
- (S)-(+)-Laurelliptine Synonym
- (+)-Norisoboldine Synonym
- (6AS)-2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.35 g/mol | CAS Common Chemistry |
| 313.35300000000007 g/mol | RDKit | |
| 313.353 g/mol | RDKit | |
| Canonical SMILES | OC1=CC2=C(C=C1OC)C3=C(O)C(OC)=CC4=C3C(NCC4)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HORZNQYQXBFWNZ-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | (+)-Norisoboldine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.95 Ų | RDKit |
| LogP | 2.524900000000001 | RDKit |
| 2.5249 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 86.46330000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 313.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 313.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H19NO4.
