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(+)-Evodiamine
CAS: 518-17-2 | C19H17N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
518-17-2
Molecular Formula:
C19H17N3O
Molecular Mass:
303.36 g/mol
Names and Synonyms:
(+)-Evodiamine
Indolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (13bS)-
Evodiamine
Indolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)-
(13bS)-8,13,13b,14-Tetrahydro-14-methylindolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one
Evodiamine, (+)-
(+)-Evodiamine
d-Evodiamine
Identifiers:
SMILES:
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
InChI:
InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
Key Properties
Melting Point
278 °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 | 303.36 g/mol | CAS Common Chemistry |
| 303.365 g/mol | RDKit | |
| 303.137162164 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2N(C)C3C=4NC=5C=CC=CC5C4CCN13 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TXDUTHBFYKGSAH-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 278 °C | CAS Common Chemistry |
| Name | (+)-Evodiamine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.34 Ų | RDKit |
| LogP | 3.3148000000000017 | RDKit |
| Molar Refractivity | 90.62520000000004 | RDKit |
