CAS 24240-04-8|CAS 485-91-6|ALLOCRYPTOPINE|β-allocryptopine|7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one|7,8-dimethox...

基本信息

化学结构

分子式

C₂₁H₂₃NO₅

分子量

369.41102

精确质量

369.15762284

电荷

InChI

InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3

InChIKey

HYBRYAPKQCZIAE-UHFFFAOYSA-N

Canonic Smiles

COc1c(OC)ccc2c1CN(C)CCc1c(C(=O)C2)cc2c(c1)OCO2

Isomeric Smiles

COc1c(OC)c2c(CC(=O)c3cc4c(OCO4)cc3CCN(C)C2)cc1

计算属性

JChem

LogD (pH = 7.4)

2.65

LogD (pH = 5.5)

2.36

Log P

2.65

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

5.48

极化表面积

57.23

极化性

39.23

摩尔折射率

101.73

LOG S

-3.18

数据来源

名称和标识

别名

ALLOCRYPTOPINE3,4-dimethoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-g]benzo[c]azecin-14(15H)-oneAllocryptopineGamma-Homochelidonine; Beta-HomochelidonineAlpha-FagarineThalictriminealpha-Allocryptopine5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-oneallocryptopineAllocryptopinealpha-Fagarinebeta-Homochelidonineallocryptopine

IUPAC传统名

β-allocryptopine 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0⁴,⁹.0¹⁶,²⁰]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(14),4(9),5,7,15,20-hexaen-2-one

IUPAC标准名

7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0⁴,⁹.0¹⁶,²⁰]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0⁴,⁹.0¹⁶,²⁰]henicosa-1(14),4(9),5,7,15,20-hexaen-2-one

名称和标识

数据登录号

CAS号

24240-04-8485-91-6

PubChem SID

1620982808144159

PubChem CID

98570

CHEBI ID

CHEBI:2597CHEBI:17390CHEBI:13762CHEBI:22358

BRENDA数据库

3.4.23.461.14.14.971.14.11.321.14.11.311.14.14.98

专利号

WO2006032380US2006154947

SureChEMBL数据库

SCHEMBL673252

ACToR数据库

24240-04-8485-91-6

MetaboLights数据库

MTBLS435MTBLS2825MTBLS4820MTBLS417MTBLS804

IntEnz数据库

EC 1.14.14.97EC 1.14.13.37

Rhea数据库

BindingDB数据库

CHEMBL

KNApSAcK数据库

KEGG ID

SABIO-RK数据库

数据登录号

化合物性质

产品相关信息

质检报告

下载链接

生物来源

Alkaloid from a wide variety of genera in the Fumariaceae ( Corydalis, Dactylicapnos ), Papaveraceae ( Argemone, Bocconia, Eschscholtzia, Glaucium, Hunnemannia, Hylomecon, Macleaya, Meconopsis, Papaver, Sanguinaria,

纯度

98.0

安全信息

MSDS下载

下载链接

药理学性质

生物活性机理

Potassium outward current inducer

理化性质

外观

Powder

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

点击上传数据

描述信息

MP Biomedicals

05223801

MP Biomedicals Rare Chemical collection

描述信息

参考文献

PubChem文献

数据源提供

• Battersby, A.R. et al., J.C.S. Perkin 1, 1975, 1147, (biosynth)

• Haworth, R.D. et al., J.C.S., 1926, 445, (synth)

• Deulofeu, V. et al., J.O.C., 1947, 12, 217, (struct)

• Redemann, C.E. et al., J.A.C.S., 1949, 71, 1030, (uv, struct)

• Dolejs, L. et al., Coll. Czech. Chem. Comm., 1964, 29, 2479, (ms)

• Teitel, S. et al., Helv. Chim. Acta, 1973, 56, 553, (synth)

• Nakashima, T.T. et al., Org. Magn. Reson., 1973, 5, 9, (cmr)

• Sakai, T. et al., Acta Cryst. C, 1988, 44, 838, (cryst struct)

• Ma, J.C.N. et al., Can. J. Chem., 1965, 43, 1849, (pmr)

• Hruban, L. et al., Coll. Czech. Chem. Comm., 1967, 32, 3414, (uv)

• Hanaoka, M. et al., Heterocycles, 1976, 4, 1685, (synth)

• Iwasa, K. et al., J.O.C., 1982, 47, 4275, (pmr, cmr)

• Marek, J. et al., Coll. Czech. Chem. Comm., 1998, 63, 416-424, (cryst struct)

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

24240-04-8485-91-6

PubChem SID

1620982808144159

PubChem CID

98570

CHEBI ID

CHEBI:2597CHEBI:17390CHEBI:13762CHEBI:22358

BRENDA数据库

3.4.23.461.14.14.971.14.11.321.14.11.311.14.14.98

专利号

WO2006032380US2006154947

SureChEMBL数据库

SCHEMBL673252

ACToR数据库

24240-04-8485-91-6

MetaboLights数据库

MTBLS435MTBLS2825MTBLS4820MTBLS417MTBLS804

IntEnz数据库

EC 1.14.14.97EC 1.14.13.37

Rhea数据库

BindingDB数据库

CHEMBL

KNApSAcK数据库

KEGG ID

SABIO-RK数据库

化合物性质

产品相关信息

质检报告

下载链接

生物来源

纯度

98.0

安全信息

MSDS下载

下载链接

药理学性质

生物活性机理

Potassium outward current inducer

理化性质

外观

Powder

描述信息

MP Biomedicals

05223801

MP Biomedicals Rare Chemical collection

参考文献

PubChem文献

数据源提供

• Battersby, A.R. et al., J.C.S. Perkin 1, 1975, 1147, (biosynth)

• Haworth, R.D. et al., J.C.S., 1926, 445, (synth)

• Deulofeu, V. et al., J.O.C., 1947, 12, 217, (struct)

• Redemann, C.E. et al., J.A.C.S., 1949, 71, 1030, (uv, struct)

• Dolejs, L. et al., Coll. Czech. Chem. Comm., 1964, 29, 2479, (ms)

• Teitel, S. et al., Helv. Chim. Acta, 1973, 56, 553, (synth)

• Nakashima, T.T. et al., Org. Magn. Reson., 1973, 5, 9, (cmr)

• Sakai, T. et al., Acta Cryst. C, 1988, 44, 838, (cryst struct)

• Ma, J.C.N. et al., Can. J. Chem., 1965, 43, 1849, (pmr)

• Hruban, L. et al., Coll. Czech. Chem. Comm., 1967, 32, 3414, (uv)

• Hanaoka, M. et al., Heterocycles, 1976, 4, 1685, (synth)

• Iwasa, K. et al., J.O.C., 1982, 47, 4275, (pmr, cmr)

• Marek, J. et al., Coll. Czech. Chem. Comm., 1998, 63, 416-424, (cryst struct)

生物活性

PubChem BioAssay

化合物信息

ID:112417