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Tanshinone Iia
CAS: 568-72-9 | C19H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
568-72-9
Molecular Formula:
C19H18O3
Molecular Mass:
294.35 g/mol
Names and Synonyms:
Tanshinone Iia
Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-1,6,6-trimethyl-
Tanshinone IIA
6,7,8,9-Tetrahydro-1,6,6-trimethylphenanthro[1,2-b]furan-10,11-dione
Tanshinone II
Tanshinon II
Dan Shen ketone
Tanshinone B
NSC 686519
NSC 686518
Tashinone IIA
1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione
Salviol IIA
1,6,6-Trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Identifiers:
SMILES:
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChI:
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
Key Properties
Melting Point
205-207 °C @ Solvent: Ethyl acetate
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 | 294.35 g/mol | CAS Common Chemistry |
| 294.125594436 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)C2=C(C=CC3=C2CCCC3(C)C)C=4OC=C(C14)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYXITZLLTYIPOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Tanshinone IIA | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 4.247920000000003 | RDKit |
| Molar Refractivity | 83.50600000000003 | RDKit |
