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Noscapine
CAS: 128-62-1 | C22H23NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-62-1
- Molecular Formula
- C22H23NO7
- Molecular Mass
- 413.43 g/mol
Identifiers
CAS Registry Number
128-62-1
SMILES
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChI Key
AKNNEGZIBPJZJG-MSOLQXFVSA-N
InChI
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
Names and Synonyms
- Noscapine Common Name
- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3S)- Synonym
- Narcotine Synonym
- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]- Synonym
- 1,3-Dioxolo[4,5-g]isoquinoline, 1(3H)-isobenzofuranone deriv. Synonym
- (3S)-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone Synonym
- Narcosine Synonym
- Nectadon Synonym
- Noscapine Synonym
- α-Narcotine Synonym
- Longatin Synonym
- Coscopin Synonym
- Coscotabs Synonym
- O-Methylnarcotoline Synonym
- Narcotin Synonym
- Opianine Synonym
- Narkotin Synonym
- Noscapin Synonym
- Opianin Synonym
- Nicolane Synonym
- Narcompren Synonym
- Noscapalin Synonym
- Narcotussin Synonym
- Opian Synonym
- (-)-Narcotine Synonym
- (-)-α-Narcotine Synonym
- Longactin Synonym
- l-α-Narcotine Synonym
- L-α-Noscapine Synonym
- Tusscapine Synonym
- Terbenol Synonym
- Vadebex Synonym
- NSC 5366 Synonym
- Methoxyhydrastine Synonym
- Nipaxon Synonym
- Capval Synonym
- Lyobex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.43 g/mol | CAS Common Chemistry |
| 413.4260000000003 g/mol | RDKit | |
| 413.426 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.395 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC(C2=CC=C(OC)C(OC)=C12)C3C4=C(OC)C=5OCOC5C=C4CCN3C | CAS Common Chemistry |
| InChI | InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N | CAS Common Chemistry |
| Melting Point | 176 °C | CAS Common Chemistry |
| Name | Noscapine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.69000000000001 Ų | RDKit |
| 75.69 Ų | RDKit | |
| 75.46 Ų | chempirical lib | |
| LogP | 2.881800000000001 | RDKit |
| 2.8818 | RDKit | |
| 2.77 | chempirical lib | |
| Molar Refractivity | 105.89450000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 413.147452076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
