7014-39-3 (新异甘草苷,Neoisoliquritin)

新异甘草苷(7014-39-3)名称与标识符

名称

中文别名:
新异甘草苷;新异甘草苷,Neoisoliquiritin;
英文别名:
neoisoliquiritin;1-(2,4-Dihydroxyphenyl)-3-[4-(beta-D-glucopyranosyloxy)phenyl]-2-propen-1-one;NEOISOLIQURITIN;(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;1-(2,4-Dihydroxyphenyl)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;(E)-1-(2,4-dihydroxyphenyl)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;FT-0775806;B0005-465033;7014-39-3;Neoisoliquiritigenin;LMPK12120021;AS-56442;DA-64547;HY-N0765;MEGxp0_001945;CHEBI:80839;4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenyl beta-D-glucopyranoside;SCHEMBL676338;CCG-268868;DTXSID901317746;I1144;YNWXJFQOCHMPCK-LXGDFETPSA-N;s9293;(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one;4-((1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl)phenyl beta-D-glucopyranoside;BDBM50362885;2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, (2E)-;AKOS015897131;CS-0009792;C16978;Isoliquiritin?;Q-100563;Isoliquiritoside;2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-, (2E)-;MFCD00272145;CHEMBL599763;2Y348H1V4W;Isoliquiritin;4-beta-D-glucopyranosyloxy-2',4'-dihydroxy-trans-chalcone;SCHEMBL25189174;Q27151336;UNII-2Y348H1V4W;2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-(.beta.-D-glucopyranosyloxy)phenyl]-, (2E)-;AC-34973;5041-81-6;

标识符

InChIKey:
YNWXJFQOCHMPCK-FPYGCLRLSA-N
Inchi:
1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+
SMILES:
O1C([H])(C([H])(C([H])(C([H])(C1([H])C([H])([H])O[H])O[H])O[H])O[H])OC1C([H])=C([H])C(/C(/[H])=C(\[H])/C(C2C([H])=C([H])C(=C([H])C=2O[H])O[H])=O)=C([H])C=1[H]

新异甘草苷(7014-39-3)物化性质

实验特性

  • 熔点 : 230-232 ºC
  • 溶解度 : 1292 mg/L @ 25 °C (est)
  • 密度 : 1.528

计算特性

  • 精确分子量 : 418.12638228 g/mol
  • 氢键供体数量 : 6
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 6
  • 同位素质量 : 418.12638228 g/mol
  • 重原子数量 : 30
  • 复杂度 : 589
  • 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 : 1
  • 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) : 1.7
  • 拓扑分子极性表面积 : 157
  • 分子量 : 418.4

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