51371-34-7 (alpha-[(6-O-beta-D-吡喃葡萄糖基-beta-D-吡喃葡萄糖基)氧基]-苯乙腈,Benzeneacetonitrile, a-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-)

CAS号:
51371-34-7
中文名称:
alpha-[(6-O-beta-D-吡喃葡萄糖基-beta-D-吡喃葡萄糖基)氧基]-苯乙腈
英文名称:
Benzeneacetonitrile, a-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-
分子式:
C20H27NO11
分子量:
457.428487062454
植物源:

alpha-[(6-O-beta-D-吡喃葡萄糖基-beta-D-吡喃葡萄糖基)氧基]-苯乙腈(51371-34-7)名称与标识符

名称

中文别名:
alpha-[(6-O-beta-D-吡喃葡萄糖基-beta-D-吡喃葡萄糖基)氧基]-苯乙腈;
英文别名:
Benzeneacetonitrile, a-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-;2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxa n-2-yl]oxymethyl]oxan-2-yl]oxy-acetonitrile;Benzeneacetonitrile, .α.-[(6-O-.β.-D-glucopyranosyl-.β.-D-gluco-pyranosyl)oxy]-;Aids012352;Aids-012352;Isoamygdalin;Nsc251222;amygdalin;Mandelonitrile-.beta.-gentiobioside;Mandelonitrile gentiobioside;NCGC00380662-01;2-phenyl-2-(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yloxy)]methyl}(2H-3,4,5,6-tetrahydropyran-2-yloxy))ethaneni trile;XUCIJNAGGSZNQT-UHFFFAOYSA-N;DL-Amygdalin;Benzeneacetonitrile,a-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-;Benzeneacetonitrile, .alpha.-[(6-O-.beta.-D-glucopyranosyl-.beta.-D-gluco-pyranosyl)oxy]-;alpha-[(6-O-Hexopyranosylhexopyranosyl)oxy]benzeneacetonitrile;Benzeneacetonitrile, .;NCI60_002005;51371-34-7;Mandelonitrile-beta-gentiobioside;SCHEMBL13387202;Benzeneacetonitrile, .alpha.-[(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl)oxy]-, (R)-;[(6-O-Hexopyranosylhexopyranosyl)oxy](phenyl)acetonitrile #;NSC-251222;1173199-73-9;LS-14805;Amygdaloside;Benzeneacetonitrile, .alpha.-[(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl)oxy]-;HMS3655P16;Glucoprunasin;NSC 251222;29883-15-6;D(-)-Mandelonitrile-.beta.-D-gentiobioside;AMYGDALIN(D);GTPL12451;AMYGDALIN,(DL);NS00097233;DTXSID20872004;HMS3341N01;2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile;AKOS024282419;CHEMBL1967951;D-(-)-Amygdalin;2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile;D-Amygdalin;CHEMBL515712;D-Amygdalin hydrate;Spectrum4_001750;SPBio_000748;D-Amygdalin 100 microg/mL in Acetonitrile;AKOS032949559;D(-)-Amygdalin hydrate;D(-)-Amygdalin;DTXSID001031434;Amygdalin, from apricot kernels, >=99%;96420-61-0;2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile;MFCD00866428;CCG-39554;KBio2_006808;DivK1c_000106;KBio3_002448;Spectrum3_001534;NCGC00178377-01;SPECTRUM1502244;CHEBI:27613;KBio1_000106;BRD-A59552297-001-02-5;KBioSS_001672;A0443;[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile;HMS500F08;Spectrum2_000904;Vitamin B17;KBio2_001672;Amygdalin, BioXtra, >=97.0% (HPLC);SR-05000002154;SR-05000002154-2;2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile;NINDS_000106;SCHEMBL131407;IDI1_000106;BRD-A59552297-001-03-3;AS-14698;2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile;HMS1921N18;Spectrum_001192;SDCCGMLS-0066722.P001;BSPBio_002948;2-phenyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)acetonitrile;NCGC00178377-02;Spectrum5_000580;Amygdalin,(S);6-O-BETA-D-GLUCOSIDO-BETA-D-GLUCOSIDE;KBio2_004240;D-Mandelonitrile 6-O-beta-D-glucosido-beta-D-glucoside;KBioGR_002200;Benzeneacetonitrile, alpha-[(6-O-.beta.-D-glucopyransoyl-.beta.-D-glucopyranosyl)oxy]-, (RS)-;Q27103225;

标识符

MDL:
MFCD29049822
InChIKey:
XUCIJNAGGSZNQT-SWRVSKMJSA-N
Inchi:
1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)OC(C#N)C1C=CC=CC=1

alpha-[(6-O-beta-D-吡喃葡萄糖基-beta-D-吡喃葡萄糖基)氧基]-苯乙腈(51371-34-7)物化性质

实验特性

  • LogP : -3.10802
  • PSA : 202.32000
  • 折射率 : 1.649
  • 沸点 : 743.3°Cat760mmHg
  • 熔点 : 223-226 DEG C
  • 闪点 : 403.3°C
  • 颜色与性状 : 白色 细结晶粉末
  • 比旋光度 : -38.5 o (C=4, H2O)
  • 密度 : 1.59

计算特性

  • 精确分子量 : 457.15800
  • 氢键供体数量 : 7
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 7
  • 同位素质量 : 457.158
  • 重原子数量 : 32
  • 复杂度 : 638
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 不确定原子立构中心数量 : 1
  • 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) : -2.7
  • 拓扑分子极性表面积 : 202A^2

alpha-[(6-O-beta-D-吡喃葡萄糖基-beta-D-吡喃葡萄糖基)氧基]-苯乙腈(51371-34-7)安全信息

alpha-[(6-O-beta-D-吡喃葡萄糖基-beta-D-吡喃葡萄糖基)氧基]-苯乙腈(51371-34-7)推荐厂家 更多厂家(1)

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021-34536277
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