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Brucine
CAS: 357-57-3 | C23H26N2O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
357-57-3
Molecular Formula:
C23H26N2O4
Molecular Mass:
394.47 g/mol
Names and Synonyms:
Brucine
Strychnidin-10-one, 2,3-dimethoxy-
Brucine
4,6-Methano-6H,14H-indolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline, strychnidin-10-one deriv.
2,3-Dimethoxystrychnidin-10-one
2,3-Dimethoxystrychnine
(-)-Brucine
l-Brucine
Identifiers:
SMILES:
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChI:
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
Key Properties
Boiling Point
470 °C
CAS Common Chemistry
Melting Point
178 °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 | 394.47 g/mol | CAS Common Chemistry |
| 394.4710000000001 g/mol | RDKit | |
| 394.189257312 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Brucine | CAS Common Chemistry |
| Boiling Point | 470 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1N2C3=CC(OC)=C(OC)C=C3C45CCN6CC7=CCOC(C1)C(C7CC64)C25 | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RRKTZKIUPZVBMF-IBTVXLQLSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Brucine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.24 Ų | RDKit |
| LogP | 2.1097 | RDKit |
| Molar Refractivity | 106.51300000000002 | RDKit |
