蛇根平定

蛇根平定 基本信息
CAS号 131-01-1 分子式 C32H38N2O8
分子量 578.65300 精确质量 　578.26300
PSA 　108.55000 LogP 　4.10040
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等价的CAS号：

131-01-1,482-87-1,21019-37-4,26538-40-9,67968-83-6
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
131-01-1
3D弹球模型：
立即前往扯扯看
分子式：
C32H38N2O8
分子量：
578.65300
中文名称：
蛇根平定
英文名称：
deserpidine
中文别名：
蛇根平定;
去甲氧利血平;
17-甲氧基-18-[(3,4,5-三甲氧基苯甲酰)氧]育亨烷-16-甲酸甲酯
英文别名：
deserpidine;
DESERPIDINE;
Recanescin;
Recanescine;
Harmonyl;
Raunormine;
Canescine;
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;
Deserpidine;
Canescin;
Deserpidin;
Desepridine;
Raunormin;
17-methoxy-18-(3,4,5-trimethoxy-benzoyloxy)-yohimbane-16-carboxylic acid methyl ester
精确分子量/精确质量：
578.26300
极性分子表面积/PSA：
108.55000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
205-004-8
InChI：
InChI=1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

生产制备方法及用途展开↓

制备方法

抗高血压药。

用途简介

物化性质展开↓

外观与性状：
白色晶体粉末
密度：
1.32 g/cm3
熔点：
~275 °C (dec.)(lit.)
沸点：
676.1ºC at 760 mmHg
闪点：
362.7ºC
水溶解性：
slightly soluble
折射率：
1.625
蒸汽压：
3.87E-18mmHg at 25°C

安全信息展开↓

WGK_Germany：
3
德国有关水污染物质的分类清单

合成路线查看所有的合成路线

  • 4521-61-3

    3,4,5-三甲氧基苯甲酰氯

  • +

  • 54290-61-8

    54290-61-8

  • →

    ~90%

  • 131-01-1

    蛇根平定

  • 61-54-1

    色胺

  • →

  • 131-01-1

    蛇根平定

  • 4521-61-3

    3,4,5-三甲氧基苯甲酰氯

  • →

  • 131-01-1

    蛇根平定

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
ZG0875000
CHEMICAL NAME :
3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)
CAS REGISTRY NUMBER :
131-01-1
BEILSTEIN REFERENCE NO. :
0101820
LAST UPDATED :
199612
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C32-H38-N2-O8
MOLECULAR WEIGHT :
578.72
WISWESSER LINE NOTATION :
T F6 D5 C666 EM ON&&TTTJ SOVR CO1 DO1 EO1& TO1 UVO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
15 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,104,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Behavioral - coma Lungs, Thorax, or Respiration - dyspnea Gastrointestinal - hypermotility, diarrhea
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 44,688,1955
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
60 mg/kg
TOXIC EFFECTS :
Behavioral - coma Lungs, Thorax, or Respiration - dyspnea Gastrointestinal - hypermotility, diarrhea
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 44,688,1955 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
25690 mg/kg/4W-C
TOXIC EFFECTS :
Related to Chronic Data - death
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 44,688,1955
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
80 mg/kg/4D-I
TOXIC EFFECTS :
Related to Chronic Data - death
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 44,688,1955 ** TUMORIGENIC DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
16 mg/kg/9Y-C
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Skin and Appendages - tumors
REFERENCE :
LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 2,672,1974
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
54 mg/kg/77W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors Blood - lymphoma, including Hodgkin's disease
REFERENCE :
COREAF Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. (Paris, France) V.1-261, 1835-1965. For publisher information, see CRASEV. Volume(issue)/page/year: 254,1535,1962 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
4950 mg/kg
SEX/DURATION :
female 6-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth)
REFERENCE :
CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849- Volume(issue)/page/year: 155,2291,1961
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
1600 ug/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
REFERENCE :
AJOGAH American Journal of Obstetrics and Gynecology. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63146) V.1- 1920- Volume(issue)/page/year: 83,1405,1962 *** REVIEWS *** TOXICOLOGY REVIEW CLPTAT Clinical Pharmacology and Therapeutics (St. Louis). (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63146) V.1- 1960- Volume(issue)/page/year: 5,480,1964 TOXICOLOGY REVIEW ADVPA3 Advances in Pharmacology. (New York, NY) V.1-6, 1962-68. For publisher information, see AVPCAQ. Volume(issue)/page/year: 4,263,1966 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X9135 No. of Facilities: 35 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 430 (estimated) No. of Female Employees: 239 (estimated)

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：154.57

2、  摩尔体积（cm3/mol）：436.6

3、  等张比容（90.2K）：1215.8

4、  表面张力（dyne/cm）：60.0

5、  极化率（10-24cm3）：61.27

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:9

4.可旋转化学键数量:9

5.互变异构体数量:无

6.拓扑分子极性表面积109

7.重原子数量:42

8.表面电荷:0

9.复杂度:953

10.同位素原子数量:0

11.确定原子立构中心数量:6

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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  • 4521-61-3

    3,4,5-三甲氧基苯甲酰氯

  • 61-54-1

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