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Strychnidin-10-One, 2,3-Dimethoxy-, Sulfate (2:1), Heptahydrate
CAS: 60583-39-3 | C23H30N2O9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60583-39-3
Molecular Formula:
C23H30N2O9S
Molecular Mass:
510.57 g/mol
Names and Synonyms:
Strychnidin-10-One, 2,3-Dimethoxy-, Sulfate (2:1), Heptahydrate
Strychnidin-10-one, 2,3-dimethoxy-, sulfate (2:1), heptahydrate
Brucine sulfate heptahydrate
Brucine sulfate (2:1), heptahydrate
Identifiers:
SMILES:
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.O.O=S(=O)(O)O
InChI:
InChI=1S/C23H26N2O4.H2O4S.H2O/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;1-5(2,3)4;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);1H2/t13-,18-,19-,21-,22-,23+;;/m0../s1
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 | 510.57 g/mol | CAS Common Chemistry |
| 510.5650000000002 g/mol | RDKit | |
| 510.16720153999984 g/mol | RDKit | |
| Canonical SMILES | O=C1N2C3=CC(OC)=C(OC)C=C3C45CCN6CC7=CCOC(C1)C(C7CC64)C25.O=S(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N2O4.H2O4S.H2O/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;1-5(2,3)4;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);1H2/t13-,18-,19-,21-,22-,23+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CUPIRWMKFNPKKM-FIMIILAWSA-N | CAS Common Chemistry |
| Name | Strychnidin-10-one, 2,3-dimethoxy-, sulfate (2:1), heptahydrate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 157.33999999999997 Ų | RDKit |
| LogP | 0.6322000000000008 | RDKit |
| Molar Refractivity | 124.30420000000004 | RDKit |
