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Corynoxeine
CAS: 630-94-4 | C22H26N2O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
630-94-4
Molecular Formula:
C22H26N2O4
Molecular Mass:
382.46 g/mol
Names and Synonyms:
Corynoxeine
Spiro[3H-indole-3,1′(5′H)-indolizine]-7′-acetic acid, 6′-ethenyl-1,2,2′,3′,6′,7′,8′,8′a-octahydro-α-(methoxymethylene)-2-oxo-, methyl ester, (αE,1′R,6′R,7′S,8′aS)-
Corynoxan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-2-oxo-, methyl ester, (7β,16E,20α)-
Corynoxeine
Spiro[3H-indole-3,1′(5′H)-indolizine]-7′-acetic acid, 6′-ethenyl-1,2,2′,3′,6′,7′,8′,8′a-octahydro-α-(methoxymethylene)-2-oxo-, methyl ester, [1′R-[1′α,6′β,7′α(E),8′aβ]]-
Δ18-Rhyncophylline
δ18-Rhynchophylline
Corynoxein
Identifiers:
SMILES:
C=C[C@H]1CN2CC[C@]3(C(O)=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=COC)C(=O)OC
InChI:
InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
Key Properties
Melting Point
210 °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 | 382.46 g/mol | CAS Common Chemistry |
| 382.46000000000015 g/mol | RDKit | |
| 382.1892573119999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=COC)C1CC2N(CCC32C(=O)NC=4C=CC=CC43)CC1C=C | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MUVGVMUWMAGNSY-KAXDATADSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | Corynoxeine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.36 Ų | RDKit |
| LogP | 3.125700000000002 | RDKit |
| Molar Refractivity | 106.72380000000005 | RDKit |
