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15251-48-6 分子结构
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calcium bis((1S,4aS,11S,12S,12aR)-3-carbamoyl-1-(dimethylamino)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate)

ChemBase编号:134224
分子式:C44H46CaN4O18
平均质量:958.93004
单一同位素质量:958.24330163
SMILES和InChIs

SMILES:
C[C@]1(c2cccc(c2C(=O)C2=C([C@]3([C@@H]([C@H](C12)O)[C@@H](C(=C(C3=O)C(=O)N)[O-])N(C)C)O)O)O)O.C[C@]1(c2cccc(c2C(=O)C2=C([C@]3([C@@H]([C@H](C12)O)[C@@H](C(=C(C3=O)C(=O)N)[O-])N(C)C)O)O)O)O.[Ca+2]
Canonical SMILES:
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)C1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)[O-])C.CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)C1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)[O-])C.[Ca+2]
InChI:
InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*12?,13-,14+,17+,21-,22+;/m11./s1
InChIKey:
KIPLYOUQVMMOHB-JOFVZRTQSA-L

引用这个纪录

CBID:134224 http://www.chembase.cn/molecule-134224.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
calcium bis((1S,4aS,11S,12S,12aR)-3-carbamoyl-1-(dimethylamino)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate)
IUPAC传统名
calcium bis((1S,4aS,11S,12S,12aR)-3-carbamoyl-1-(dimethylamino)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,11a,12,12a-tetrahydrotetracen-2-olate)
别名
土霉素 半钙盐
Oxytetracycline hemicalcium salt
CAS号
15251-48-6
EC号
239-293-7
MDL号
MFCD00151362
PubChem SID
162228501
24897968
PubChem CID
71308776

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 价格
Sigma Aldrich
O2756 external link 加入购物车 请登录
数据来源 数据ID
PubChem 71308776 external link

理论计算性质

理论计算性质

JChem
Acid pKa 0.24295226  质子受体 10 
质子供体 LogD (pH = 5.5) -5.5841894 
LogD (pH = 7.4) -7.485068  Log P -4.5983834 
摩尔折射率 125.9485 cm3 极化性 43.595413 Å3
极化表面积 204.68 Å2 可自由旋转的化学键
里宾斯基五规则 false 

分子性质

分子性质

安全信息 生物活性(PubChem)
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
2-8°C expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  O2756 external link
Application
Oxytetracycline is a tetracycline analog isolated from the actinomycete Streptomyces rimosus. Oxytetracycline is an antibiotic indicated for treatment of infections caused by Gram positive and Gram negative microorganisms such as Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae, and Diplococcus pneumoniae. It is used in studies on the oxytetracycline-resistance gene (otrA). It is used for fluorescence measurements of hepatocytes1.
Biochem/physiol Actions
Oxytetracycline inhibits translation which results in cell death. It binds to the 30S ribosomal subunit and prevents the amino-acyl tRNA from binding to the A site of the ribosome. The binding is reversible in nature. Oxytetracycline is lipophilic so it can easily pass through a cell membrane and passively diffuses through channels in the bacterial membrane.

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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