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(-)-Securinine
CAS: 5610-40-2 | C13H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5610-40-2
Molecular Formula:
C13H15NO2
Molecular Mass:
217.27 g/mol
Names and Synonyms:
(-)-Securinine
8H-6,11b-Methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one, 9,10,11,11a-tetrahydro-, (6S,11aR,11bS)-
Securinine, (-)-
Securinine
Securinan-11-one
6,10-Methanopyrido[1,2-a]azepine-Δ9(6H),α-acetic acid, 1,2,3,4,10,10a-hexahydro-10-hydroxy-, γ-lactone
(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one
Securinin
(-)-Securinine
l-Securinine
NSC 107413
Identifiers:
SMILES:
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31
InChI:
InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1
Key Properties
Melting Point
142-143 °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 | 217.27 g/mol | CAS Common Chemistry |
| 217.26799999999994 g/mol | RDKit | |
| 217.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C1OC23C(C=CC(N4CCCCC42)C3)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SWZMSZQQJRKFBP-WZRBSPASSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C | CAS Common Chemistry |
| Name | (-)-Securinine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 1.405 | RDKit |
| Molar Refractivity | 58.796000000000035 | RDKit |
