AromaticinCAS# 5945-42-6 |
Quality Control & MSDS
Number of papers citing our products
Chemical structure
3D structure
Cas No. | 5945-42-6 | SDF | Download SDF |
PubChem ID | 282529.0 | Appearance | Powder |
Formula | C15H18O3 | M.Wt | 246.12 |
Type of Compound | N/A | Storage | Desiccate at -20°C |
Solubility | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. | ||
Chemical Name | (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione | ||
SMILES | CC1CC2C(CC3(C1C=CC3=O)C)C(=C)C(=O)O2 | ||
Standard InChIKey | OSSDUQKWVVZIGP-SCGWIAOYSA-N | ||
Standard InChI | InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 | ||
General tips | For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months. We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months. Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it. |
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About Packaging | 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial. 2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial. 3. Try to avoid loss or contamination during the experiment. |
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Shipping Condition | Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request. |
Aromaticin Dilution Calculator
Aromaticin Molarity Calculator
1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
1 mM | 4.0631 mL | 20.3153 mL | 40.6306 mL | 81.2612 mL | 101.5765 mL |
5 mM | 0.8126 mL | 4.0631 mL | 8.1261 mL | 16.2522 mL | 20.3153 mL |
10 mM | 0.4063 mL | 2.0315 mL | 4.0631 mL | 8.1261 mL | 10.1576 mL |
50 mM | 0.0813 mL | 0.4063 mL | 0.8126 mL | 1.6252 mL | 2.0315 mL |
100 mM | 0.0406 mL | 0.2032 mL | 0.4063 mL | 0.8126 mL | 1.0158 mL |
* Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations. |
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Solution and solid-state effects on NMR chemical shifts in sesquiterpene lactones: NMR, X-ray, and theoretical methods.[Pubmed:22145745]
J Phys Chem A. 2012 Jan 12;116(1):680-8.
Selected guaianolide type sesquiterpene lactones were studied combining solution and solid-state NMR spectroscopy with theoretical calculations of the chemical shifts in both environments and with the X-ray data. The experimental (1)H and (13)C chemical shifts in solution were successfully reproduced by theoretical calculations (with the GIAO method and DFT B3LYP 6-31++G**) after geometry optimization (DFT B3LYP 6-31 G**) in vacuum. The GIPAW method was used for calculations of solid-state (13)C chemical shifts. The studied cases involved two polymorphs of helenalin, two pseudopolymorphs of 6alpha-hydroxydihydro-Aromaticin and two cases of multiple asymmetric units in crystals: one in which the symmetry-independent molecules were connected by a series of hydrogen bonds (geigerinin) and the other in which the symmetry-independent molecules, deprived of any specific intermolecular interactions, differed in the conformation of the side chain (badkhysin). Geometrically different molecules present in the crystal lattices could be easily distinguished in the solid-state NMR spectra. Moreover, the experimental differences in the (13)C chemical shifts corresponding to nuclei in different polymorphs or in geometrically different molecules were nicely reproduced with the GIPAW calculations.