(3alpha,6alpha,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
Aconitine
CAS: 302-27-2
Molecular Formula: C34H47NO11
(3alpha,6alpha,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate - Names and Identifiers
(3alpha,6alpha,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate - Physico-chemical Properties
| Molecular Formula | C34H47NO11 |
| Molar Mass | 645.74 |
| Density | 1.2181 (rough estimate) |
| Melting Point | 200-205°C (dec.) |
| Boling Point | 675.12°C (rough estimate) |
| Specific Rotation(α) | D +17.3° (chloroform) |
| Flash Point | 387.557°C |
| Water Solubility | Soluble in ethanol. Sparingly soluble in water |
| Vapor Presure | 0mmHg at 25°C |
| Appearance | White to off-white powder. |
| Merck | 13,120 |
| pKa | 5.88(at 25℃) |
| Storage Condition | Refrigerator |
| Refractive Index | 1.6630 (estimate) |
| Physical and Chemical Properties | Soluble in chloroform, benzene, ethanol and ether, very difficult to dissolve in water and petroleum ether. It comes from Aconitum, Aconitum, Aconitum, Aconitum, etc. |
(3alpha,6alpha,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate - Risk and Safety
| Risk Codes | R26/28 - Very toxic by inhalation and if swallowed. R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S24 - Avoid contact with skin. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36 - Wear suitable protective clothing. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| UN IDs | UN 1544 6.1/PG 1 |
| WGK Germany | 2 |
| RTECS | AR5960000 |
| FLUKA BRAND F CODES | 10-34 |
| Hazard Class | 6.1(a) |
| Packing Group | I |
| Toxicity | LD50 in mice (mg/kg): 0.166 i.v.; 0.328 i.p.; approx 1 orally (Dybing); also reported as LD50 in mice (mg/kg): 1.8 orally, 0.270 s.c.; 0.380 i.p.; 0.12 i.v. (Sato) |
(3alpha,6alpha,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| Chinese herbal medicine ingredients | Aconitum, commonly known as Aconitum kusnezoff. The root tuber is used for medicinal purposes. The whole plant is poisonous, with the root tuber being the most poisonous, followed by the seed and the leaf. Its toxic components are mainly aconitine (aconitine) and neoaconitine. Aconitine is the most toxic, oral administration of 3~4mg can be fatal. Aconitine is treated with acid or boiling water and can be hydrolyzed into less toxic benzoyl aconitine and acetic acid. The toxic effect of aconitine is to cause the central nervous system and peripheral nerves to be excited and then paralyzed. In addition, it can also directly act on the myocardium, causing arrhythmia, blood pressure drop, respiratory depression and even failure, and cardiac arrest. |
| source | this product is a diterpene alkaloid, which exists in aconitum, aconitum, aconitum, aconitum and aconitum and other plants. |
| action and use | this product has analgesic effect and is clinically used to relieve cancer pain, especially for the treatment of digestive system cancer pain, gastric cancer, liver cancer, rectal cancer, esophageal cancer, etc. When used externally, it can paralyze peripheral nerve endings and produce local anesthesia and analgesia. It has anti-inflammatory effect, and this product is extremely toxic. It can stimulate and paralyze sensory nerves and central nerves, excitation paralyzes the cholinergic nerve and respiratory center, excites the cardiac vagus nerve, and directly poisons the cardiomyocytes. There is also a sweating effect. |
| toxicity | aconitine (aconitine, aconitine) poisoning is common in emergency and internal medicine, mostly caused by improper administration of self-made traditional Chinese medicine. It mainly excites the vagus nerve. The main clinical manifestations of peripheral nerve damage are numbness of the mouth and limbs, and the sense of tightness of the whole body. By exciting the vagus nerve, it reduces the autonomy of the sinoatrial node and causes the increased autonomy of the ectopic pacemaker. Arrhythmia, damage the myocardium. |
| diagnosis | 1. the patient has a history of taking aconitum by mistake and taking excessive medicinal wine. 2. After toxic substances enter the human body through the digestive tract, they first show numbness in the tongue and around the oral cavity, and do not speak fluently, and then appear nervous system symptoms for half an hour. (1) numbness in limbs often starts from the fingertips and then spreads to the upper limbs, followed by numbness in the mouth, tongue and whole body, with tightness, specific tingling and ant walking. In severe cases, rigidity of limbs, convulsions, diplopia and trismus may occur. (2) The vagus nerve center is excited first and then paralyzed, manifested as nausea, vomiting, salivation, bowel sounds, abdominal pain, diarrhea, and tenesmus. The circulatory system has palpitations, shortness of breath, bradycardia and arrhythmia due to the excitement of the cardiac vagus nerve, and changes such as premature beats, dichotomy and sinus arrest. (3) The respiratory system is characterized by shortness of breath first, then slowness, which may cause asphyxia due to respiratory muscle spasm, and even respiratory and circulatory failure. |
| treatment | (I) immediate vomiting, gastric lavage and catharsis. (II) intravenous liquid supplement to promote poison excretion and maintain water and electrolyte balance. (III) application of atropine can inhibit gland secretion, inhibit excessive tension of smooth muscle, block the influence of vagus nerve on heart and excite respiratory center. Therefore, the application of 1~2mg atropine subcutaneous or intramuscular injection can reduce salivation and gastrointestinal symptoms and correct arrhythmia. For heavy patients, atropine 1mg can be added to the glucose solution to slowly push until the heart rhythm recovers. (IV) symptomatic treatment. Hypothermia should be kept warm; oxygen inhalation and artificial respiration can be given during respiratory depression, and anti-shock treatment can be given during shock. |
| analysis method | in order to ensure the safety and effectiveness of medication and reduce the toxicity of aconitine; Aconitum and aconite must be processed for clinical use. The content of aconitine is taken as an index to control the dosage of aconitum, especially the dosage of aconitum and aconitum aconitum. Commonly used methods to determine the content of aconitine are acid-base titration, colorimetry, spectrophotometry, thin layer scanning, etc. |
| Liquid chromatography and mass spectrometry | In order to study the biotransformation of aconitine, Chen Xuanguo et al. [5] established a liquid chromatography-electrospray ion trap mass spectrometry LC-ESI-ITMS method for the separation and identification of aconitine and its metabolites. First, the mixed system of aconitine and metabolites in the S9 component of rat liver microsomes was obtained by in vitro metabolism method, and then the [M H] molecular mass information of aconitine metabolites was obtained by LC-ESI-ITMS combined with the analysis results of multistage tandem mass spectrometry LC/MSn to obtain structural information to identify metabolites, so as to infer the structure of metabolites and combine the analysis results of aconitine and its metabolites in rat urine to obtain the biotransformation law of aconitine. This method is in eight in vitro metabolites were identified in the S9 fraction of rat liver microsomes. The following figure shows the LC-ITMS of aconitine under experimental conditions. fig. 2 LC-ITMS diagram of aconitine under experimental conditions. |
| use | used for content determination/identification/pharmacological experiments, etc. Pharmacological effects: It has analgesic effect, clinically used to relieve cancer pain, especially suitable for cancer pain in the digestive system; it can paralyze peripheral nerve endings during external use, produce local anesthesia and analgesic effects; it has anti-inflammatory effect, and this product is extremely toxic. It can excite and paralyze the sensory nerve and central nerve, excite and paralyze the cholinergic nerve and respiratory center, excite the cardiac vagus nerve, and directly poison the myocardial cells. There is also a sweating effect. |
| category | toxic substances |
| toxicity classification | highly toxic |
| acute toxicity | abdominal cavity-rat LDL0:0.125 mg/kg; Oral administration-mouse LD50: 1 mg/kg |
| flammability hazard characteristics | flammability; heating decomposition releases toxic nitrogen oxide smoke |
| storage and transportation characteristics | warehouse ventilation and low temperature drying |
| fire extinguishing agent | dry powder, foam, sand, carbon dioxide, mist water |
Last Update：2024-04-09 21:04:16
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