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Perakine
CAS: 4382-56-3 | C21H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4382-56-3
Molecular Formula:
C21H22N2O3
Molecular Mass:
350.42 g/mol
Names and Synonyms:
Perakine
18-Norajmalan-19-al, 17-(acetyloxy)-1,2-didehydro-1-demethyl-21-methyl-, (17R,20α,21β)-
Perakine
(17R,20α,21β)-17-(Acetyloxy)-1,2-didehydro-1-demethyl-21-methyl-18-norajmalan-19-al
Raucaffrine
Identifiers:
SMILES:
CC(=O)O[C@@H]1[C@H]2[C@H]3C[C@H]4C5=Nc6ccccc6[C@]51C[C@@H]2N4[C@@H](C)[C@@H]3C=O
InChI:
InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18-,20+,21+/m0/s1
Key Properties
Melting Point
186 °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 | 350.42 g/mol | CAS Common Chemistry |
| 350.41800000000006 g/mol | RDKit | |
| 350.16304256399997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perakine | CAS Common Chemistry |
| Canonical SMILES | O=CC1C(N2C3C4=NC=5C=CC=CC5C46CC2C(C6OC(=O)C)C1C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18-,20+,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GDXJMOGWONJRHL-AFXVYWMKSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Perakine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.97 Ų | RDKit |
| LogP | 2.2520000000000007 | RDKit |
| Molar Refractivity | 95.41400000000004 | RDKit |
