茄解定; 澳洲茄胺; 澳洲茄次碱
- 中文名称：
- 茄解定; 澳洲茄胺; 澳洲茄次碱
- 中文别名：
- 茄解定;
澳洲茄铵;
澳洲茄胺
- 英文名称：
- Spirosol-5-en-3-ol, (3b,22a,25R)-
- 英文别名：
- Solasodine;
SOLASODINE
- CAS No.：
- 126-17-0
- 分 子 式：
-
C27H43NO2
- 分 子 量：
- 413.64
- 精确分子量：
- 413.32900
- PSA：
- 41.49000
- EINECS：
- 204-774-2
- InChI：
- InChI=1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20?,21?,22+,23+,24?,25+,26+,27-/m1/s13
- 分子结构式：
-
- SDS：
- 查看
茄解定; 澳洲茄胺; 澳洲茄次碱 物化性质
- 密度：
- 1.12 g/cm3
- 熔点：
- 284 °C (dec.)(lit.)
- 沸点：
- 537.9ºC at 760 mmHg
- 闪点：
- 279.1ºC
- 水溶解性：
- 200 g/L (25 ºC)
- 折射率：
- 86 ° (C=4, H2O)
- 蒸汽压：
- 8.21E-14mmHg at 25°C
茄解定; 澳洲茄胺; 澳洲茄次碱 安全信息
- 安全说明：
- S22-S24/25
- RTECS号：
- WF1300000
- 安全标志：
- S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。
茄解定; 澳洲茄胺; 澳洲茄次碱 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- WF1300000
- CHEMICAL NAME :
- Solasod-5-en-3-beta-ol
- CAS REGISTRY NUMBER :
- 126-17-0
- BEILSTEIN REFERENCE NO. :
- 0094578
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 14
- MOLECULAR FORMULA :
- C27-H43-N-O2
- MOLECULAR WEIGHT :
- 413.71
- WISWESSER LINE NOTATION :
- T F5 E5 B666 HXO OUTJ A1 E1 G1 RQ H-& BT6MXTJ E1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 4978 mg/kg
- TOXIC EFFECTS :
- Autonomic Nervous System - other (direct) parasympathomimetic
Behavioral - changes in motor activity (specific assay)
Kidney, Ureter, Bladder - urine volume increased
- REFERENCE :
- PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation
of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1-
1967- Volume(issue)/page/year: 11,1095,1977
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 396 mg/kg
- TOXIC EFFECTS :
- Autonomic Nervous System - other (direct) parasympathomimetic
Behavioral - changes in motor activity (specific assay)
Kidney, Ureter, Bladder - urine volume increased
- REFERENCE :
- PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation
of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1-
1967- Volume(issue)/page/year: 11,1095,1977
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 27500 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see
PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2-
1939- Volume(issue)/page/year: 24,469,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 899 mg/kg
- TOXIC EFFECTS :
- Autonomic Nervous System - other (direct) parasympathomimetic
Behavioral - changes in motor activity (specific assay)
Kidney, Ureter, Bladder - urine volume increased
- REFERENCE :
- PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation
of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1-
1967- Volume(issue)/page/year: 11,1095,1977
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 103 mg/kg
- TOXIC EFFECTS :
- Autonomic Nervous System - other (direct) parasympathomimetic
Behavioral - changes in motor activity (specific assay)
Kidney, Ureter, Bladder - urine volume increased
- REFERENCE :
- FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see
PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2-
1939- Volume(issue)/page/year: 37,719,1974
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - hamster
- DOSE/DURATION :
- 1200 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TJADAB Teratology, The International Journal of Abnormal Development. (Alan
R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968-
Volume(issue)/page/year: 17,327,1978
** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 4250 mg/kg/4W-I
- TOXIC EFFECTS :
- Brain and Coverings - other degenerative changes
Kidney, Ureter, Bladder - interstitial nephritis
Related to Chronic Data - death
- REFERENCE :
- FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see
PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2-
1939- Volume(issue)/page/year: 37,719,1974
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 3375 mg/kg/5W-I
- TOXIC EFFECTS :
- Liver - hepatitis (hepatocellular necrosis), zonal
Liver - changes in liver weight
Blood - changes in leukocyte (WBC) count
- REFERENCE :
- PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation
of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1-
1967- Volume(issue)/page/year: 11,1095,1977
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 120 mg/kg/8D-I
- TOXIC EFFECTS :
- Related to Chronic Data - death
- REFERENCE :
- FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see
PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2-
1939- Volume(issue)/page/year: 24,469,1961
** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 120 mg/kg
- SEX/DURATION :
- female 6-9 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
resorbed implants per total number of implants)
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823-
Volume(issue)/page/year: 1,1187,1973
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 300 mg/kg
- SEX/DURATION :
- male 30 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Paternal Effects - spermatogenesis (incl. genetic material,
sperm morphology, motility, and count)
Reproductive - Paternal Effects - testes, epididymis, sperm duct
- REFERENCE :
- IJANDP International Journal of Andrology. (Scriptor Publisher ApS, 15
Gasvaerksvej, DK-1656 Copenhagen V, Denmark) V.1- 1978-
Volume(issue)/page/year: 5,295,1982
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 15 gm/kg
- SEX/DURATION :
- male 150 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Paternal Effects - spermatogenesis (incl. genetic material,
sperm morphology, motility, and count)
Reproductive - Paternal Effects - testes, epididymis, sperm duct
Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland,
accessory glands
- REFERENCE :
- ANDRDQ Andrologia. (Grosse Verlag GmbH, Kurfuerstenstr. 112-113, D-1000
Berlin 30, Fed. Rep. Ger.) V.6- 1974- Volume(issue)/page/year:
21,542,1989
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 1500 mg/kg
- SEX/DURATION :
- female 7 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
resorbed implants per total number of implants)
- REFERENCE :
- BECTA6 Bulletin of Environmental Contamination and Toxicology.
(Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ
07094) V.1- 1966- Volume(issue)/page/year: 15,522,1976
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 1184 mg/kg
- SEX/DURATION :
- female 8 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System
- REFERENCE :
- RCOCB8 Research Communications in Chemical Pathology and Pharmacology. (PJD
Pub. Ltd., P.O. Box 966, Westbury, NY 11590) V.1- 1970-
Volume(issue)/page/year: 13,723,1976
茄解定; 澳洲茄胺; 澳洲茄次碱 分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：121.27
2、 摩尔体积（cm3/mol）：368.3
3、 等张比容（90.2K）：956.8
4、 表面张力（dyne/cm）：45.5
5、 极化率（10-24cm3）：48.07
计算化学数据
1、 疏水参数计算参考值（XlogP）：5.4
2、 氢键供体数量：2
3、 氢键受体数量：3
4、 可旋转化学键数量：0
5、 互变异构体数量：
6、 拓扑分子极性表面积（TPSA）：41.5
7、 重原子数量：30
8、 表面电荷：0
9、 复杂度：749
10、同位素原子数量：0
11、确定原子立构中心数量：11
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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