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isatidine | 15503-86-3

中文名称
——
中文别名
——
英文名称
isatidine
英文别名
(1R,4Z,6S,7S,17R)-4-Ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
isatidine化学式
CAS
15503-86-3
化学式
C18H25NO7
mdl
——
分子量
367.399
InChiKey
IDIMIWQPUHURPV-OOFASRIMSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    145°C
  • 沸点:
    497.95°C (rough estimate)
  • 密度:
    1.3204 (rough estimate)
  • 颜色/状态:
    Colorless prisms
  • 溶解度:
    In water, 5,200 mg/L @ 25 °C /Estimated/
  • 稳定性/保质期:
    Decomp slowly at room temp.
  • 旋光度:
    Specific optical rotation: -8.2 deg @ 22 °C/D (in water); max absorption (water): 217 nm (epsilon= 172)
  • 分解:
    When heated to decomposition it emits toxic fumes of /nitrogen oxides/.

计算性质

  • 辛醇/水分配系数(LogP):
    0
  • 重原子数:
    26
  • 可旋转键数:
    1
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.67
  • 拓扑面积:
    111
  • 氢给体数:
    2
  • 氢受体数:
    7

ADMET

代谢
异硫代氰酸酯不会通过隔离的大鼠肝微粒体转化为吡咯代谢物。然而,它在大鼠肠道中被还原为 retrorsine,可能是由于肠道菌群的作用,这就解释了为什么异硫代氰酸酯口服给药而不是静脉给药时毒性大幅增加。
Isatidine is not converted into pyrrolic metabolites by isolated rat liver microsomes. It is, However, reduced to retrorsine in the intestinal tract of rats, possibly by the gut flora, thus accounting for the large increase in toxicity when isatidine is administered by mouth rather than parenterally.
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 致癌性证据
没有关于人类的数据。动物致癌性的证据有限。总体评估:第3组:该物质对人类致癌性无法分类。
No data are available in humans. Limited evidence of carcinogenicity in animals. OVERALL EVALUATION: Group 3: The agent is not classifiable as to its carcinogenicity to humans.
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 解毒与急救
基本治疗:建立专利气道。如有必要,进行吸痰。观察呼吸不足的迹象,并在需要时辅助通气。通过非循环呼吸面罩以10至15升/分钟的速度给予氧气。监测肺水肿,并在必要时进行治疗……。监测休克,并在必要时进行治疗……。预测并处理癫痫发作……。对于眼睛污染,立即用水冲洗眼睛。在运输过程中,用生理盐水连续冲洗每只眼睛……。不要使用催吐剂。对于误食,如果患者能吞咽、有强烈的干呕反射且不流口水,则用水冲洗口腔,并给予5毫升/千克,最多200毫升的水进行稀释……。在去污后,用干燥的无菌敷料覆盖皮肤烧伤……。/毒药A和B/
Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poison A and B/
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 解毒与急救
高级治疗:对于昏迷、严重肺水肿或呼吸停止的患者,考虑进行口咽或鼻咽插管以控制气道。使用带有气囊面罩的装置进行正压通气技术可能有益。监测心率和必要时治疗心律失常。 ... 开始静脉输液,使用5%葡萄糖盐水/生理盐水: "保持开放",最低流速/。如果出现低血容量的迹象,使用乳酸钠林格氏液。注意液体过载的迹象。考虑使用药物治疗肺水肿。对于伴有低血容量迹象的低血压,谨慎给予液体。注意液体过载的迹象。使用地西泮(安定)治疗癫痫。使用丙美卡因氢氯化物协助眼部冲洗。 /毒药A和B/
Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poison A and B/
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 解毒与急救
演讲取决于活跃的有毒成分。在大多数情况下,显著的摄入后60到90分钟内会发生呕吐、腹痛和腹泻。某些毒素可能导致严重的胃肠炎,从而造成大量的液体和电解质流失。... 保持呼吸道通畅,必要时协助呼吸。给予补充氧气。如果出现昏迷、癫痫、心律失常和低血压,则进行治疗。用静脉晶体液替代由胃肠炎引起的液体流失。... 如果有条件,给予活性炭。如果及时给予活性炭,则不需要进行胃排空。 /植物和草药药物:第一组/
Presentation depends on the active toxic agent. In most cases, vomiting, abdominal pain, and diarrhea occur within 60 to 90 minutes of significant ingestion. With some toxins, severe gastroenteritis may result in massive fluid and electrolyte loss. ... Maintain open airway and assist ventilation if necessary. Administer supplemental oxygen. Treat coma, seizures, arrhythmias, and hypotension if they occur. Replace fluid loss caused by gastroenteritis with intravenous crystalloid solutions. ... Administer activated charcoal if available ... Gastric emptying is not necessary if activated charcoal is given promptly. /Plants and Herbal Medicines: Group 1/
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 人类毒性摘录
人类暴露研究/报告指出,人类摄入吡咯烷生物碱类中毒的两个主要来源是:食用了被含有生物碱的杂草污染的谷物和使用含有生物碱的草药进行药用和饮食目的。...在 South Asia 发生的三大疾病爆发中有两个发生在 central India 的同一地点,另一个发生在 North-West Afghanistan。第一次在印度的爆发发生在 central India 的 5 个部落村庄,时间是 1972-73 年。...在这些村庄的 2060 名总人口中,调查了 71 户家庭,共 366 名成员。在这些成员中,39 例在调查开始前已经发病,其中 19 例死亡。发病率为 1.1%,死亡率为 50%。所有病例都发生在 20 户家庭中。在许多家庭中,有几个成员受到影响。在一户家庭中,有 5 例中的 4 例死亡。...尽管认为这起爆发的病因因素是饮食中含有吡咯烷生物碱,但并未确定。1975 年,同一地点发生了第二次爆发。影响了 486 名总人口,报告了 67 例,其中 28 例 (46%) 死亡。有很强的家族病史。在随后的调查中,研究了 108 名患者,估计死亡率为 63%。这次确定病因因素为植物 Crotalaria nana Burm,这种植物在他们主要粮食作物小米 (Panicum miliare) 的田地里生长。在收获过程中,这种植物的种子与谷物混合在一起。这些有毒种子含有被确认为与 monocrotaline 非常相似的环状酯的吡咯烷生物碱。估计总生物碱含量为 5.3 g/kg 种子,以 monocrotaline 表示。未受影响家庭的小米种子污染水平为 0-3.4 g/kg,受影响家庭的污染水平为 0-19 g/kg。.../吡咯烷生物碱/
/HUMAN EXPOSURE STUDIES/ The two main sources of pyrrolizidine alkaloid poisoning reported in human beings are the consumption of cereal grain contaminated by weeds containing the alkaloids and the use of alkaloid-containing herbs for medicinal and dietary purposes. ...Three of the largest outbreaks of the disease have been reported from South Asia, two from the same site in central India and one from North-West Afghanistan. The first Indian outbreak... occurred in a group of 5 tribal villages in central India in 1972-73. ...Out of a total population of 2,060 in these villages, 71 households with 366 members were investigated. Among these, 39 cases had developed and 19 had died before commencement of the investigations. The incidence rate was 1.1% and the case fatality rate was 50%. All cases occurred among 20 households. In many households, several members were affected. In one household, 4 out of 5 cases died. ...The etiological factor of this outbreak was not established, though dietary contamination with pyrrolizidine alkaloids was considered. A second outbreak occurred at the same site in 1975... . A total population of 486 was affected, 67 cases were reported, of whom 28 (46%) had died. There was a strong family history... . In a later survey, 108 patients were studied and the mortality rate was estimated to be 63%. This time the etiological factor was identified as the plant Crotalaria nana Burm, which had been growing in the fields of millet (Panicum miliare), their staple food crop. The seeds of this plant became mixed with the cereal grain during harvesting. The toxic seeds contained pyrrolizidine alkaloids that were identified as a macrocyclic ester closely similar to monocrotaline. The total alkaloid content was estimated to be 5.3 g/kg of seed, expressed as monocrotaline. The levels of contamination of the millet with seeds were reported to be 0-3.4 g/kg in the unaffected and 0-19 g/kg in the affected households... . /Pyrrolizidine alkaloids/
来源:Hazardous Substances Data Bank (HSDB)

安全信息

  • 危险等级:
    6.1(a)
  • 包装等级:
    II
  • 危险类别:
    6.1(a)
  • 危险品运输编号:
    UN 1544

SDS

SDS:8d2a0ead4b7583e1eb83e8eb5a4b0ac3
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