CAS 511-09-1|Ergocryptine|α-ergocryptine|(4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0<sup>2</sup>,<sup>6</sup>]dodecan-4-yl]-6-met...

基本信息

化学结构

分子式

C₃₂H₄₁N₅O₅

分子量

575.69844

精确质量

575.31076944

电荷

InChI

InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1

InChIKey

YDOTUXAWKBPQJW-NSLWYYNWSA-N

Canonic Smiles

CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C

Isomeric Smiles

O=C1N2CCC[C@H]2[C@]2(O)O[C@](C(=O)N2[C@H]1CC(C)C)(NC(=O)[C@@H]1C=C2c3cccc4c3c(c[nH]4)C[C@H]2N(C)C1)C(C)C

计算属性

JChem

LogD (pH = 7.4)

2.88

LogD (pH = 5.5)

1.16

Log P

3.31

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

false

Acid pKa

7.78

极化表面积

118.21

极化性

62.69

摩尔折射率

158.11

LOG S

-6.83

数据来源

名称和标识

别名

Ergocryptine12′-Hydroxy-2′-(1-methylethyl)-5′-α-(2-methylpropyl)ergotaman-3′,6′,18-trioneErgocryptinα-ErgocryptineErgocryptineα-ErgocryptineNSC 407319(5'α)-12'-Hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trioneNSC 169479Ergokryptineα-Ergokryptineα-Ergocryptine12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionealpha-Ergocryptinealpha-ergocryptine

IUPAC传统名

α-ergocryptine (4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-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),2,9,12,14-pentaene-4-carboxamide

IUPAC标准名

(4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-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),2,9,12,14-pentaene-4-carboxamide (4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-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),2,9,12,14-pentaene-4-carboxamide

名称和标识

数据登录号

CAS号

PubChem CID

维基百科标题

Chemspider ID

EC号

PubChem SID

2489461816222160699319091

MetaboLights数据库

CHEMBL

CHEBI ID

BindingDB数据库

LINCS数据库

Drug Central Database

SureChEMBL数据库

KEGG ID

专利号

CompTox数据库

Beilstein号

KNApSAcK数据库

数据登录号

化合物性质

理化性质

溶解度

外观

Pale Yellow Solid

熔点

>148°C (dec.)

安全信息

下载链接

Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

6.1

产品相关信息

C32H41N5O5

下载链接

化合物性质

分子相关蛋白质

暂无数据

点击上传数据

分子图谱

暂无数据

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描述信息

Wikipedia

Ergocryptine

Sigma Aldrich

E5625

Biochem/physiol Actions
Ergot alkaloid

TRC

E597500

α-Ergocryptine is an ergopeptine and one of the ergot alkaloids. An impurity of 2-Bromo α-Ergocryptine Mesylate (B682600).

ChEBI

CHEBI:10276

Ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2' and 5' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine.

描述信息

参考文献

PubChem文献

数据源提供

• Sugrue, M., et al.: J. Med. Chem., 40, 2793 (1981)

• Young, J., et al.: J. Environ. Sci. Health, 16, 83 (1981)

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

别名

IUPAC传统名

IUPAC标准名

数据登录号

CAS号

PubChem CID

维基百科标题

Chemspider ID

EC号

PubChem SID

2489461816222160699319091

MetaboLights数据库

CHEMBL

CHEBI ID

BindingDB数据库

LINCS数据库

Drug Central Database

SureChEMBL数据库

KEGG ID

专利号

CompTox数据库

Beilstein号

KNApSAcK数据库

描述信息

E5625

Biochem/physiol Actions
Ergot alkaloid

TRC

E597500

α-Ergocryptine is an ergopeptine and one of the ergot alkaloids. An impurity of 2-Bromo α-Ergocryptine Mesylate (B682600).

ChEBI

CHEBI:10276

参考文献

PubChem文献

数据源提供

• Sugrue, M., et al.: J. Med. Chem., 40, 2793 (1981)

• Young, J., et al.: J. Environ. Sci. Health, 16, 83 (1981)

生物活性

PubChem BioAssay

化合物性质

理化性质

溶解度

外观

Pale Yellow Solid

熔点

>148°C (dec.)

安全信息

下载链接

Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

6.1

产品相关信息

C32H41N5O5

下载链接

化合物信息

ID:127285