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3-Deoxyaconitine

CAS# 3175-95-9

3-Deoxyaconitine

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Quality Control of 3-Deoxyaconitine

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Chemical structure

3-Deoxyaconitine

3D structure

Chemical Properties of 3-Deoxyaconitine

Cas No. 3175-95-9 SDF Download SDF
PubChem ID 21598997 Appearance Powder
Formula C34H47NO10 M.Wt 629.74
Type of Compound Alkaloids Storage Desiccate at -20°C
Solubility Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
Chemical Name [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC
Standard InChIKey PHASMOUKYDUAOZ-IXLJIIPOSA-N
Standard InChI InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/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.
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.
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.

Source of 3-Deoxyaconitine

The roots of Aconitum kusnezoffii Reichb.

Biological Activity of 3-Deoxyaconitine

Description3-Deoxyaconitine has toxicity.

Protocol of 3-Deoxyaconitine

Structure Identification
Acta Crystallogr Sect E Struct Rep Online. 2010 May 15;66(Pt 6):o1342.

3-Deoxyaconitine from the root of Aconitum Carmichaeli Debx.[Pubmed: 21579431]


METHODS AND RESULTS:
3-Deoxyaconitine:8β-acet-oxy-14α-benzo-yloxy-N-ethyl-13β,15α-dihydr-oxy-1α,6α,16β-trimeth-oxy-4β-methoxy-methyl-eneaconitane), C(34)H(47)NO(10), is a typical aconitine-type C(19)-diterpenoid alkaloid, and was isolated from the roots of the Aconitum carmichaeli Debx. The mol-ecule has an aconitine carbon skeleton with four six-membered rings and two five-membered rings, whose geometry is similar to these observed in other C(19)-diterpenoid alkaloids; both of five-membered rings have the envelope configurations and the six-membered N-containing heterocyclic ring displays a chair conformation. Intra-molecular O-H⋯O hydrogen bonding occurs.
CONCLUSIONS:
Weak inter-molecular C-H⋯O hydrogen bonding is observed in the crystal structure.

Chinese Traditional Patent Medicine , 2011 , 33 (3) :479-482.

Determination of aconitine and 3-deoxyaconitine in fried samples of Aconitum pendulum Busch by HPLC[Reference: WebLink]

To analyze the influences on the contents of aconitine and 3-Deoxyaconitine in Aconitum pendulum Busch by different processing methods used in Tibetan medicine,Qiang medicine and Hui medicine,and to observe the relativity between processing and toxicity.
METHODS AND RESULTS:
The determination was performed by HPLC,and Kromasil C18 column(250 mm×4.6 mm,5 μm) was used with the mobile phase being methanol:water:trieth-ylamine(95:5:0.3),flow rate was 1.0 mL/min,the column temperature was set at 25 ℃,detection wave-length was set at 235 nm.All the contents of aconitine and 3-Deoxyaconitine in A.pendulum Busch samples decreased after being fried.It showed that temperature was the main factor in decomposing the dibasic acid structures of aconitine and reducing toxicity.
CONCLUSIONS:
All chromatograph peaks could be well separated,and the method is very stable.And among all the methods,the processing used in Tibetan medicine is much more scientific and effective.

3-Deoxyaconitine Dilution Calculator

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3-Deoxyaconitine Molarity Calculator

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Preparing Stock Solutions of 3-Deoxyaconitine

1 mg 5 mg 10 mg 20 mg 25 mg
1 mM 1.588 mL 7.9398 mL 15.8796 mL 31.7591 mL 39.6989 mL
5 mM 0.3176 mL 1.588 mL 3.1759 mL 6.3518 mL 7.9398 mL
10 mM 0.1588 mL 0.794 mL 1.588 mL 3.1759 mL 3.9699 mL
50 mM 0.0318 mL 0.1588 mL 0.3176 mL 0.6352 mL 0.794 mL
100 mM 0.0159 mL 0.0794 mL 0.1588 mL 0.3176 mL 0.397 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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References on 3-Deoxyaconitine

3-Deoxy-aconitine from the root of Aconitum Carmichaeli Debx.[Pubmed:21579431]

Acta Crystallogr Sect E Struct Rep Online. 2010 May 15;66(Pt 6):o1342.

THE TITLE COMPOUND (SYSTEMATIC NAME: 8beta-acet-oxy-14alpha-benzo-yloxy-N-ethyl-13beta,15alpha-dihydr-oxy-1alpha,6alph a,16beta-trimeth-oxy-4beta-methoxy-methyl-eneaconitane), C(34)H(47)NO(10), is a typical aconitine-type C(19)-diterpenoid alkaloid, and was isolated from the roots of the Aconitum carmichaeli Debx. The mol-ecule has an aconitine carbon skeleton with four six-membered rings and two five-membered rings, whose geometry is similar to these observed in other C(19)-diterpenoid alkaloids; both of five-membered rings have the envelope configurations and the six-membered N-containing heterocyclic ring displays a chair conformation. Intra-molecular O-Hcdots, three dots, centeredO hydrogen bonding occurs. Weak inter-molecular C-Hcdots, three dots, centeredO hydrogen bonding is observed in the crystal structure.

Description

3-Deoxyaconitine is a diterpenoid alkaloid, isolated from Aconitum Carmichaeli Debx..

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