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7601-55-0 分子结构
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(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaene-15,30-diium diiodide

ChemBase编号:299
分子式:C40H48I2N2O6
平均质量:906.62786
单一同位素质量:906.16018327
SMILES和InChIs

SMILES:
[I-].[I-].O1c2c3[C@H]([N+](CCc3cc(OC)c2OC)(C)C)Cc2cc(Oc3cc4[C@@H]([N+](CCc4cc3OC)(C)C)Cc3ccc1cc3)c(OC)cc2
Canonical SMILES:
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C.[I-].[I-]
InChI:
InChI=1S/C40H48N2O6.2HI/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1
InChIKey:
DIGFQJFCDPKEPF-OIUSMDOTSA-L

引用这个纪录

CBID:299 http://www.chembase.cn/molecule-299.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
(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaene-15,30-diium diiodide
IUPAC传统名
(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaene-15,30-diium diiodide
商标名
Metubine
Metubine iodide
Mutubine Iodide
别名
(+)-O,O'-Dimethylchondrocurarine Di-iodide
Dimethyl Tubocurarine Iodide
Dimethyltubocurarine Iodide
Dimetiltubocurarinio, ioduro de
Metocurini Iodidum
Metokuriinijodidi
Metokurinjodid
Trimethyltubocurarine Iodide
Metocurine Iodide
CAS号
7601-55-0
PubChem SID
160963762
46507773
PubChem CID
24244

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 DB00416 external link
PubChem 24244 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 12.994155  质子受体
质子供体 LogD (pH = 5.5) -1.8464106 
LogD (pH = 7.4) -1.8464094  Log P -1.8464106 
摩尔折射率 211.9418 cm3 极化性 73.147705 Å3
极化表面积 55.38 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 0.81  LOG S -6.87 
溶解度 1.23e-04 g/l 

分子性质

分子性质

生物活性(PubChem)

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00416 external link
Item Information
Drug Groups approved
Description Metocurine iodide is a benzylisoquinolinium competitive nondepolarizing neuromuscular blocking agent. It is used as an anesthesia adjunct to induce skeletal muscle relaxation and to reduce the intensity of muscle contractions in convulsive therapy Metocurine iodide has a moderate risk of inducing histamine release and has some ganglion blocking activity. Metocurine iodide can be used most advantageously if muscle twitch response to peripheral nerve stimulation is monitored to assess degree of muscle relaxation.
Indication For use as an anesthesia adjunct to induce skeletal muscle relaxation and to reduce the intensity of muscle contractions in convulsive therapy.
Pharmacology Metocurine iodide is a benzylisoquinolinium competitive nondepolarizing neuromuscular blocking agent. Metocurine iodide has a moderate risk of inducing histamine release and has some ganglion blocking activity. Metocurine iodide can be used most advantageously if muscle twitch response to peripheral nerve stimulation is monitored to assess degree of muscle relaxation. As with other nondepolarizing neuromuscular blockers, the time to onset of paralysis decreases and the duration of maximum effect increases with increasing doses of metocurine iodide. Repeated administration of maintenance doses of metocurine iodide has no cumulative effect on the duration of neuromuscular block if recovery is allowed to begin prior to repeat dosing. Moreover, the time needed to recover from repeat doses does not change with additional doses. Repeat doses can therefore be administered at relatively regular intervals with predictable results.
Toxicity Excessive doses can be expected to produce enhanced pharmacological effects. Overdosage may increase the risk of histamine release and cardiovascular effects, especially hypotension.
Affected Organisms
Humans and other mammals
Half Life 3 to 4 hours
Protein Binding 35% in plasma

参考文献

参考文献

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专利

专利

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