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6190-39-2 分子结构
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(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; methanesulfonic acid

ChemBase编号:1142
分子式:C34H41N5O8S
平均质量:679.78304
单一同位素质量:679.2675843
SMILES和InChIs

SMILES:
S(=O)(=O)(O)C.O1[C@]2(O)N([C@H](C(=O)N3[C@H]2CCC3)Cc2ccccc2)C(=O)[C@@]1(NC(=O)[C@@H]1CC2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1)C
Canonical SMILES:
CS(=O)(=O)O.CN1C[C@@H](CC2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O
InChI:
InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23?,25-,26+,27+,32-,33+;/m1./s1
InChIKey:
ADYPXRFPBQGGAH-WVVAGBSPSA-N

引用这个纪录

CBID:1142 http://www.chembase.cn/molecule-1142.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
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; methanesulfonic acid
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide; methanesulfonic acid
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; methanesulfonic acid
IUPAC传统名
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide mesylate
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide; methanesulfonic acid
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; methanesulfonic acid
别名
双氢麦角胺 甲磺酸盐
Dihydroergotoxine
Dihydroergotamine methanesulfonate salt
(5'α,10α)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione Methanesulfonate
9,10-Dihydroergotamine Monomethanesulfonate (Salt)
(+)-Dihydroergotamine Mesylate
Dihytamine
Dirgotarl
Endophleban
Ergomimet
Ergont
Ergotonin
Ikaran
Migranal
Morena
Orstanorm
Seglor
Tonopres
Verladyn
Dihydro Ergotamine Mesylate
CAS号
6190-39-2
11032-41-0
EC号
228-235-6
MDL号
MFCD00058615
PubChem SID
46505136
24277913
160964605
PubChem CID
6420006

数据来源

数据来源

所有数据来源 商品来源 非商品来源

理论计算性质

理论计算性质

JChem
Acid pKa 9.712761  质子受体
质子供体 LogD (pH = 5.5) 0.07567159 
LogD (pH = 7.4) 1.835023  Log P 2.7116222 
摩尔折射率 159.3948 cm3 极化性 62.858227 Å3
极化表面积 118.21 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

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble5.45 mg/mL expand 查看数据来源
H2O: insoluble expand 查看数据来源
methanol: soluble21 mg/mL expand 查看数据来源
外观
white powder expand 查看数据来源
RTECS编号
KE7920000 expand 查看数据来源
欧盟危险性物质标志
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
20/21/22 expand 查看数据来源
安全公开号
36 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H312-H332 expand 查看数据来源
GHS警示性声明
P280 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Gloves expand 查看数据来源
相关基因信息
human ... DRD2(1813) expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank -  DB01287 external link
Item Information
Drug Groups approved
Description Dihydroergotoxine is a cerebral vasodilator. Dihydroergotoxine is a mixture of three different ergotamantriones: dihydroergocornine, dihydroergocristine, and dihydroergocryptine. It has been proposed to be a neuroprotective agent. The mechanism of its therapeutic actions is not clear.
Indication For potential use in the treatment of Alzheimer's disease.
Pharmacology The drug may compensate for neurotransmitter deficits and can in different circumstances, compensate for hyperactivity in the same neurotransmitter pathways. The drug can counteract and prevent disturbances between monoaminergic and other transmitter systems in the CNS.
Sigma Aldrich -  D2763 external link
Biochem/physiol Actions
Agonist at vascular serotonin receptors; partial agonist at α-adrenergic and dopamine D2 receptors; vasoconstrictor.
Toronto Research Chemicals -  D449080 external link
α-Androgenic blocker with selective venoconstrictor properties. Also binds to serotonin 5HT1-receptors. Antimigraine.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • de Marees, et al.: Eur. J. Clin. Pharmacol., 30, 685 (1986)
  • McCarthy, B.G., et al.: Headache, 29, 420 (1986)
  • Ziegler, D., et al.: Neurology, 44, 447 (1986)
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专利

专利

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