5355-48-6 (毛地黄杂质J,b-Acetyl Digoxin)

毛地黄杂质J(5355-48-6)名称与标识符

名称

中文别名:
B-乙酰地高辛(RG);ß-乙酰地高辛 EP标准品;ß-乙酰地高辛峰鉴别 EP标准品;β-乙酰地高辛;β-乙酰地高辛标准品;地高辛杂质J;粘连蛋白;毛地黄杂质J;
英文别名:
β-Acetyl Digoxin;ACETYLDIGOXIN, B-(RG);Β-ACETYL DIGOXIN,WHITE SOLID;4)-2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3b,5b,12b)-;4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1®ACETYLDIGOXIN,B;B-ACETYLDIGOXIN;Beta-Acetyl Digoxin;Cardioreg;Cor-puren;digoridb;Digotab;novodigal;Digoxin 4″′-acetate;β-Acetyldigoxin;b-Acetyl Digoxin;Digoxin, 4'''-acetate;[(2R,3S,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate;P7K44M64CW;Acetyldigoxin beta isomer;Digoxigenin + zuckerkette wie bei acetyl-digitoxin-alpha;.BETA.-ACETYLDIGOXIN [EP IMPURITY];Corotal (TN);CARD-20(22)-ENOLIDE, 3-((O-4-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY )-12,14-DIHYDROXY-, (3.BETA.,5.BETA.,12.BETA.)-;BETA-ACETYLDIGOXIN [WHO-DD];5355-48-6;Card-20(22)-enolide, 3-((O-4-O-acetyl-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-;Digoxin, acetate, beta-;Digoxigenin + zuckerkette wie bei acetyl-digitoxin-alpha [German];.BETA.-ACETYLDIGOXIN;Digorid B;ACETYLDIGOXIN-BETA;Digoxin Didier;UNII-P7K44M64CW;beta -Acetyl Digoxin;3.BETA.-((4-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12.BETA.,14-DIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE;DTXSID30201760;Acetyldigoxins;DIGOXIN IMPURITY J [EP IMPURITY];D07556;16'-Acetyldigoxin;C22190;beta-Acetyldigoxin;SCHEMBL1302063;.BETA.-ACETYLDIGOXIN [MI];EINECS 226-337-5;CHEBI:135892;Kardiamed;Digoxin Impurity J;4'''-Acetyldigoxin;Q18030160;Acetyl-digoxin-beta;

标识符

InChIKey:
NREAGDHHMSOWKZ-DXJNJSHLSA-N
Inchi:
1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
SMILES:
O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C[C@H]3CC[C@@H]21)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)OC(C)=O)O)O)O)O

毛地黄杂质J(5355-48-6)物化性质

实验特性

  • LogP : 2.78890
  • PSA : 209.13000
  • 折射率 : 1.5940 (estimate)
  • 沸点 : 681.03°C (rough estimate)
  • 熔点 : 271-273°C
  • 闪点 : 273.6 °C
  • 颜色与性状 : 白色针状结晶。
  • 溶解性 : 溶于乙醇、吡啶和氯仿,不溶于水。
  • 比旋光度 : D20 +30.4° (c = 1.2 in alc)
  • 密度 : 1.1139 (rough estimate)

计算特性

  • 精确分子量 : 822.44000
  • 氢键供体数量 : 5
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 9
  • 同位素质量 : 822.44
  • 重原子数量 : 58
  • 复杂度 : 1560
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 21
  • 不确定原子立构中心数量 : 0
  • 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) : 1.8
  • 拓扑分子极性表面积 : 209A^2

毛地黄杂质J(5355-48-6)生产方法和用途

用途:
生化研究。强心药。

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毛地黄杂质J(5355-48-6)参考资料

Reaxys RN:
PubChem CID: