81571-72-4 (丁香鞣质,Tellimagrandin II)

快速询单

结构式：

丁香鞣质MOL文件

CAS号：

81571-72-4

中文名称：

丁香鞣质

英文名称：

Tellimagrandin II

分子式：

C₄₁H₃₀O₂₆

分子量：

938.661314487457

简介：

Tellimagrandin II (Eugeniin)，是 4C1-葡萄糖衍生的鞣花丹宁系列的第一个中间体，也抑制Staphylococcus aureus的耐药性。

植物源：

大红栎水榆大红栎

丁香鞣质(81571-72-4)名称与标识符

名称

中文别名：

丁香鞣质;新唢呐草素 II;丁子芽鞣素;

英文别名：

Tellimagrandin II;Aids070905;Aids-070905;Tellimagrandin 2;1-O,2-O,3-O-Trigalloyl-4-O,6-O-(2,2',3,3',4,4'-hexahydroxy[1,1'-biphenyl]-6,6'-diylbiscarbonyl)-β-D-glucopyranose;1-O,2-O,3-O-Trigalloyl-4-O,6-O-[2,2',3,3',4,4'-hexahydroxy[1,1'-biphenyl]-6,6'-diylbis(carbonyl)]-β-D-glucopyranose;4-O,6-O-[(4,4',5,5',6,6'-Hexahydroxy-1,1'-biphenyl-2,2'-diyl)bis(carbonyl)]-1-O,2-O,3-O-trigalloyl-β-D-glucopyranose;.beta.-D-Glucopyranose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate);Dibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin, β-D-glucopyranose deriv. (ZCI);β-D-Glucopyranose, cyclic 4,6-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate), (S)- (ZCI);1,2,3-Trigallyl-4,6-hexahydroxydiphenoyl-β-D-glucopyranose;Eugeniin;α-Glucosidase inhibitor CB-4;SCHEMBL618555;AKOS040758365;MS-31750;81571-72-4;CS-0159630;[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate;TELLIMAGRANDINII;beta-D-Glucopyranose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate);DTXSID201002061;HY-N9386;58970-75-5;beta-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate);1,2,3-Tri-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-b-D-glucopyranose;D85207;1,2,3-trigalloyl-4,6-hexahydroxydiphenoyl beta-D-glucopyranose;Cornustannin 2;beta-D-Glucopyranose,cyclic4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)1,2,3-tris(3,4,5-trihydroxybenzoate);DA-68030;(3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis((3,4,5-trihydroxybenzoyl)oxy)-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate;

标识符

InChIKey：

JCGHAEBIBSEQAD-UHFFFAOYSA-N

Inchi：

1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2

SMILES：

O=C(C1C=C(O)C(O)=C(O)C=1)OC1C(OC(C2C=C(O)C(O)=C(O)C=2)=O)C(OC(C2C=C(O)C(O)=C(O)C=2)=O)C2C(COC(C3C(C4C(C(O2)=O)=CC(O)=C(O)C=4O)=C(O)C(O)=C(O)C=3)=O)O1

丁香鞣质(81571-72-4)物化性质

实验特性

LogP : 1.66650
折射率 : 1.913
沸点 : 1503.7°Cat760mmHg
闪点 : 450.8°C
密度 : 2.13

计算特性

精确分子量 : 938.103
氢键供体数量 : 15
氢键受体数量 : 26
可旋转化学键数量 : 9
同位素质量 : 938.103
重原子数量 : 67
复杂度 : 1770
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 5
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.4
拓扑分子极性表面积 : 444A^2

丁香鞣质(81571-72-4)推荐厂家更多厂家(15)

公司名称	手机号/电话	联系人	QQ	询单
南京清韵生物科技有限公司	15251745733	王经理	477691609	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
江苏永健医药科技有限公司	17701422016	韩经理	3587493084	询单
江苏永健医药科技有限公司	17701422016	韩经理	3587493084	询单
湖北萃园生物科技有限公司	18162756256 027-84759766	金生 Jeremy	1197063825	询单
成都普睿法药物研发有限公司	18982077548 18982077548	蔡文彬	1930289569	询单
南京普怡生物科技有限公司	13851506462	刘经理	927565933	询单
上海甄准生物科技有限公司	15800340161 021-68920155	李经理	3001010259	询单
上海赫湃生物科技有限公司	13122891558 18616545970	张硕	1438227360	询单
上海绩祥生物科技有限公司	18605105771	李经理	1799924424	询单

丁香鞣质(81571-72-4)合成路线

合成路线：1 步

2152686-37-6

_93%

81571-72-4

反应条件：

1.1 Reagents: Hydrogen Catalysts: Palladium dihydroxide Solvents: Methanol ; 10 min, rt

参考文献：

Non-enzymatic Oxidation of a Pentagalloylglucose Analogue into Members of the Ellagitannin Family

Ashibe, Seiya; et al, Angewandte Chemie, 2017, 56(48), 15402-15406

合成路线：1 步

1807633-29-9

_82%

81571-72-4

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: 1-Propanol , Tetrahydrofuran ; rt

参考文献：

Total synthesis of ellagitannins via sequential site-selective functionalization of unprotected D-glucose

Takeuchi, Hironori; et al, Chemical & Pharmaceutical Bulletin, 2017, 65(1), 25-32

合成路线：1 步

1807633-29-9

_82%

81571-72-4

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: Isopropanol , Tetrahydrofuran , Water ; 8 h, rt

参考文献：

Total Synthesis of Ellagitannins through Regioselective Sequential Functionalization of Unprotected Glucose

Takeuchi, Hironori; et al, Angewandte Chemie, 2015, 54(21), 6177-6180

合成路线：1 步

_18%

反应条件：

1.1 -
1.2 Catalysts: N,N′-[[(2S,5S)-1-(4-Pyridinyl)-2,5-pyrrolidinediyl]dicarbonyl]bis[L-tryptophan] … Solvents: Chloroform , Tetrahydrofuran ; 72 h, -40 °C
1.3 Reagents: 1H-Imidazolium, 2-chloro-4,5-dihydro-1,3-dimethyl-, chloride (1:1) Catalysts: 4-(Dimethylamino)pyridine ; 8 h, 5 °C
1.4 -
1.5 -
1.6 -

参考文献：

L-tryptophan, N,N-[[(2S,5S)-1-(4-pyridinyl)-2,5-pyrrolidinediyl]-dicarbonyl]bis-, 3,3-dioctyl ester

Sikervar, Vikas, e-EROS Encyclopedia of Reagents for Organic Synthesis, 2016, 1, 1-5

合成路线：2 步

109-73-9

1267922-71-3

81571-72-4

反应条件：

1.1 Catalysts: Cupric chloride Solvents: Methanol ; 1.5 h, rt
1.2 Solvents: Methanol ; 30 min, rt
1.3 Reagents: Hydrochloric acid Solvents: Diethyl ether , Water ; rt
2.1 Reagents: Hydrogen Catalysts: Palladium dihydroxide Solvents: Methanol ; 10 min, rt

参考文献：

Non-enzymatic Oxidation of a Pentagalloylglucose Analogue into Members of the Ellagitannin Family

Ashibe, Seiya; et al, Angewandte Chemie, 2017, 56(48), 15402-15406

合成路线：2 步

1807622-77-0

81571-72-4

反应条件：

1.1 Reagents: Butylamine , Cupric chloride Solvents: Methanol , Chloroform ; rt
2.1 Reagents: Hydrochloric acid Solvents: 1-Propanol , Tetrahydrofuran ; rt

参考文献：

Total synthesis of ellagitannins via sequential site-selective functionalization of unprotected D-glucose

Takeuchi, Hironori; et al, Chemical & Pharmaceutical Bulletin, 2017, 65(1), 25-32

合成路线：2 步

1807622-77-0

81571-72-4

反应条件：

1.1 Reagents: Butylamine , Cupric chloride Solvents: Methanol ; 30 min, rt
1.2 Solvents: Chloroform ; 30 min, rt
1.3 Reagents: Ammonium chloride Solvents: Water
2.1 Reagents: Hydrochloric acid Solvents: Isopropanol , Tetrahydrofuran , Water ; 8 h, rt

参考文献：

Total Synthesis of Ellagitannins through Regioselective Sequential Functionalization of Unprotected Glucose

Takeuchi, Hironori; et al, Angewandte Chemie, 2015, 54(21), 6177-6180

合成路线：3 步

1807622-78-1

81571-72-4

反应条件：

1.1 Catalysts: Palladium dihydroxide Solvents: Tetrahydrofuran ; rt
2.1 Reagents: Butylamine , Cupric chloride Solvents: Methanol , Chloroform ; rt
3.1 Reagents: Hydrochloric acid Solvents: 1-Propanol , Tetrahydrofuran ; rt

参考文献：

Total synthesis of ellagitannins via sequential site-selective functionalization of unprotected D-glucose

Takeuchi, Hironori; et al, Chemical & Pharmaceutical Bulletin, 2017, 65(1), 25-32

合成路线：3 步

1807622-78-1

81571-72-4

反应条件：

1.1 Reagents: Hydrogen Catalysts: Palladium dihydroxide Solvents: Tetrahydrofuran ; 1 h, rt
2.1 Reagents: Butylamine , Cupric chloride Solvents: Methanol ; 30 min, rt
2.2 Solvents: Chloroform ; 30 min, rt
2.3 Reagents: Ammonium chloride Solvents: Water
3.1 Reagents: Hydrochloric acid Solvents: Isopropanol , Tetrahydrofuran , Water ; 8 h, rt

参考文献：

Total Synthesis of Ellagitannins through Regioselective Sequential Functionalization of Unprotected Glucose

Takeuchi, Hironori; et al, Angewandte Chemie, 2015, 54(21), 6177-6180

合成路线：3 步

2149634-26-2

2149634-23-9

81571-72-4

反应条件：

1.1 Reagents: Morpholine Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Dichloromethane ; 10 min, rt
1.2 Reagents: Hydrochloric acid Solvents: Water ; rt
2.1 Catalysts: Cupric chloride Solvents: Methanol ; 1.5 h, rt
2.2 Solvents: Methanol ; 30 min, rt
2.3 Reagents: Hydrochloric acid Solvents: Diethyl ether , Water ; rt
3.1 Reagents: Hydrogen Catalysts: Palladium dihydroxide Solvents: Methanol ; 10 min, rt

参考文献：

Non-enzymatic Oxidation of a Pentagalloylglucose Analogue into Members of the Ellagitannin Family

Ashibe, Seiya; et al, Angewandte Chemie, 2017, 56(48), 15402-15406

合成路线：4 步

1413011-50-3

50-99-7

81571-72-4

反应条件：

1.1 Solvents: Dichloromethane ; 11 h, 60 °C; 60 °C → rt
1.2 Solvents: Methanol ; rt
2.1 Reagents: Morpholine Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Dichloromethane ; 10 min, rt
2.2 Reagents: Hydrochloric acid Solvents: Water ; rt
3.1 Catalysts: Cupric chloride Solvents: Methanol ; 1.5 h, rt
3.2 Solvents: Methanol ; 30 min, rt
3.3 Reagents: Hydrochloric acid Solvents: Diethyl ether , Water ; rt
4.1 Reagents: Hydrogen Catalysts: Palladium dihydroxide Solvents: Methanol ; 10 min, rt

参考文献：

Non-enzymatic Oxidation of a Pentagalloylglucose Analogue into Members of the Ellagitannin Family

Ashibe, Seiya; et al, Angewandte Chemie, 2017, 56(48), 15402-15406