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毛地黄皂苷 | 11024-24-1

毛地黄皂苷
Digitonin
11024-24-1
C56H92O29
1229.3123
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:毛地黄皂苷结构式
24893429
毛地黄皂苷价格
简介
Digitonin 是从毛地黄中提取的糖苷,可通过与胆固醇分子结合来增加细胞膜的通透性,并能抑制肿瘤生长。Digitonin 是一种天然去垢剂。
名称和标识符
MDL MFCD00077729
InChIKey UVYVLBIGDKGWPX-XJVHMSFUSA-N
Inchi 1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1
SMILES O1[C@]2(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O2)[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@]1([H])[C@]([H])([C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])(C([H])([H])O1)O[H])O[H])O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])O[H])O[H])O[H])O[H]
别名信息
- 中文别名 -
  • 毛地黄皂苷
  • 洋地黄皂苷
  • 毛地黃皂苷
  • Digitonin 洋地黄皂苷
  • 毛地黄皂甙
  • 毛地黄皂甙,洋地黄皂甙
  • 洋地黄皂
  • 洋地黄皂苷,毛地黄皂苷
  • 毛地黄
  • 毛地黄叶苷
  • 地芰脱皂苷
  • 洋地黄皂甙
  • 毛地S皂苷
  • 水溶毛地黄皂苷
- 英文别名 -
  • digitonin
  • DIGITIN
  • Digitonin,Digitin
  • DigitoninGr
  • galactopyranoside]
  • yl-(1.fwdarw.4)
  • beta-d-galactopyranoside, (2 alpha,3 beta,5 alpha,15 beta,25 theta)-2,15-dihyd
  • roxyspirostan-3-yl o- beta-d-glucopyranosyl-(1.fwdarw.3)-o- beta-d-galactopyran
  • osyl-(1.fwdarw.2)-o-[ beta-d-xylopyranosyl-(1.fwdarw.3)]-o- beta-d-glucopyranos
  • Digitonin, AR
  • DIGITONIN(RG)
  • Digitonin USP
  • DIGITONIN TECH
  • yl-(1.fwdarw.4)-
  • 5% Digitonin
  • Digitonin ,50%
  • DSSTox_CID_5065
  • DSSTox_RID_77648
  • DSSTox_GSID_25065
  • Digitonin
  • AI3-44893
  • CS-0023339
  • NSC-23471
  • NSC 23471
  • AKOS015915861
  • Digitonin, Used as non-ionic detergent
  • Digitonin - stable clear, water-soluble
  • Digitonin - water-insoluble
  • beta-D-Galactopyranoside, (2alpha,3beta,5alpha,15beta,25R)-2,15-dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1.fwdarw.3)-O-beta-D-galactopyranosyl-(1.fwdarw.2)-O-(beta-D-xylopyranosyl-(1.fwdarw.3))-O-beta-D-glucopyranosyl-(1.fwdarw.4)-
  • UNII-KOO5CM684H
  • DIGITONIN [MI]
  • Digitin
  • D78276
  • beta-D-Galactopyranoside, (2alpha,3beta,5alpha,15beta,25R)-2,15-dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-
  • NSC23471
  • (2.Alpha.,3.beta.,5.alpha.,15.beta.,16.beta.,25R)-2,15-Dihydroxyspirostan-3-yl .beta.-D-glucopyranosyl-(1->3)-.beta.-D-galactopyranosyl-(1->2)-[.beta.-D-xylopyranosyl-(1->3)]-.beta.-D-glucopyranosyl-(1->4)-.beta.-D-galactopyranoside
  • Digitonin, ~50% (TLC)
  • Digitogenin, glycoside
  • EINECS 234-255-6
  • KOO5CM684H
  • BRN 0078654
  • XD175328
  • XD175329
  • NS00023538
  • HY-N4000
  • beta-D-Galactopyranoside, (2alpha,3beta,5alpha,15beta,25R)-2,15-dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->2)-O-(beta-D-xylopyranosyl-(1->3))-O-beta-D-glucopyranosyl-(1->4)-
  • MS-32066
  • 5-19-03-00603 (Beilstein Handbook Reference)
  • MFCD00077729
  • 11024-24-1
  • Digitonin - water-soluble
  • SCHEMBL13839328
  • XD175416
  • (25R)-2beta,15alpha-dihydroxy-5beta,8alpha,10alpha,14beta,17beta-spirostan-3alpha-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
  • Digitonine
  • FT-0624932
  • FT-0624932
  • NSC-237417
  • NSC-237417
  • NSC237417
  • NSC237417
  • BDBM32631
  • BDBM32631
  • .beta.-D-Galactopyranoside,3.beta.,5.alpha.,15.beta.,25R)-2,15-dihydroxyspirostan-3-yl O-.beta.-D-glucopyranosyl-(1.fwdarw.3)-O-.beta.-D-galactopyranosyl-(1.fwdarw.2)-O-[.beta.-D-xylopyranosyl-(1.fwdarw.3)]-O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-
  • .beta.-D-Galactopyranoside,3.beta.,5.alpha.,15.beta.,25R)-2,15-dihydroxyspirostan-3-yl O-.beta.-D-glucopyranosyl-(1.fwdarw.3)-O-.beta.-D-galactopyranosyl-(1.fwdarw.2)-O-[.beta.-D-xylopyranosyl-(1.fwdarw.3)]-O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-
  • Digitogenin
  • Digitogenin, glycoside pound>>Digitin
  • NSC 23471
  • NSC-23471
  • NSC23471
  • Digitogenin
  • Digitogenin, glycoside pound>>Digitin
  • NSC 23471
  • NSC-23471
  • NSC23471
  • BCP18250
  • BCP18250
  • C00765
  • C00765
物化性质
实验特性
LogP -6.50450
PSA 454.67000
Merck 3161
折射率 -52 ° (C=1, EtOH)
沸点 788.4°C (rough estimate)
熔点 230-240 °C (dec.) (lit.)
闪点 °Cat760mmHg
溶解度 H2O: 10 mg/mL at 95 °C hot, clear, colorless
颜色与性状 Powder
溶解性 不溶于水、氯仿和醚,溶于无水乙醇
比旋光度 D20 -54° (0.45 g in 15.8 ml methanol)
光学活性 [α]20/D −54°, c = 2.8 in methanol(lit.)
密度 1.1421 (rough estimate)
计算特性
精确分子量 1228.57000
氢键供体数量 17
氢键受体数量 29
可旋转化学键数量 14
同位素质量 1228.572
重原子数量 85
复杂度 2230
同位素原子数量 0
确定原子立构中心数量 38
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) -3.9
表面电荷 0
拓扑分子极性表面积 455
国际标准相关数据
EINECS 234-255-6
专业数据库参考
PubChemId 24893429
参考资料
Reaxys RN 78654
Beilstein 78654
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