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1695-77-8 分子结构
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(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one

ChemBase编号:795
分子式:C14H24N2O7
平均质量:332.34956
单一同位素质量:332.15835112
SMILES和InChIs

SMILES:
O1[C@H]2[C@H](O[C@@H]3O[C@@H](CC(=O)[C@]13O)C)[C@@H](O)[C@H](NC)[C@H](O)[C@@H]2NC
Canonical SMILES:
CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O
InChI:
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
InChIKey:
UNFWWIHTNXNPBV-WXKVUWSESA-N

引用这个纪录

CBID:795 http://www.chembase.cn/molecule-795.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one
IUPAC传统名
spectinomycin
商标名
Actinospectacin
Spectam
Togamycin
Trobicin
别名
Espectinomicina [INN-Spanish]
Actinospectacina [Italian]
Antibiotic 2233wp
SCM
Spectinomicina [Italian]
Spectinomycin Di HCl
Spectinomycin HCl/ Sulphate
Spectinomycine [INN-French]
Spectinomycinum [INN-Latin]
Spectinomycin
CAS号
1695-77-8
PubChem SID
46505032
160964258
PubChem CID
15541

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB00919 external link
PubChem 15541 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 8.576982  质子受体
质子供体 LogD (pH = 5.5) -5.963829 
LogD (pH = 7.4) -3.421742  Log P -2.3693373 
摩尔折射率 75.4362 cm3 极化性 31.587643 Å3
极化表面积 129.51 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -1.4  LOG S -0.35 
溶解度 1.50e+02 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
Easily soluble in cold water expand 查看数据来源
疏水性(logP)
-2.3 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00919 external link
Item Information
Drug Groups approved
Description An antibiotic produced by Streptomyces spectabilis. It is active against gram-negative bacteria and used for the treatment of gonorrhea.
Indication For use in the treatment of acute gonorrheal urethritis and proctitis in the male and acute gonorrheal cervicitis and proctitis in the female when due to susceptible strains of Neisseria gonorrhoeae.
Pharmacology Spectinomycin is an aminocyclitol antibiotic produced by a species of soil microorganism designated as Streptomyces spectabilis. In vitro studies have shown spectinomycin to be active against most strains of Neisseria gonorrhoeae (minimum inhibitory concentration <7.5 to 20 mcg/mL). Footprint studies indicate that spectinomycin exerts regional effects on ribosomal structure.
Toxicity Acute oral toxicity (LD50): >5000 mg/kg [Rat]. Information on overdosage in humans is not available.
Affected Organisms
Enteric bacteria and other eubacteria
Absorption Rapidly and almost completely absorbed after intramuscular injection.
Half Life 1 to 3 hours in patients with normal renal function and 10 to 30 hours in patients with impaired renal function with a creatinine clearance < 20 mL per minute.
Protein Binding Not significant
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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