(25Ξ)-3α,7α,12α-trihydroxy-5β-ergostan-26-oic acid methyl ester | 121291-32-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: (25Ξ)-3α,7α,12α-trihydroxy-5β-ergostan-26-oic acid methyl ester
• 英文别名: (25Ξ)-3α,7α,12α-Trihydroxy-5β-ergostan-26-saeure-methylester；(25Ξ)-3α,7α,12α-Trihydroxy-5β-ergostansaeure-(26)-methylester
• CAS: 121291-32-5
• 化学式: C₂₉H₅₀O₅
• 分子量: 478.713
• InChiKey: OOONUEFKAICAGW-RTDCBFQPSA-N

反应信息

• 作为反应物：
  描述：

  (25Ξ)-3α,7α,12α-trihydroxy-5β-ergostan-26-oic acid methyl ester 在 chromium(VI) oxide 、 溶剂黄146 作用下， 生成 (25Ξ)-3,7,12-trioxo-5β-ergostan-26-oic acid methyl ester
  参考文献：
  名称：

  THE SYNTHESIS OF STERO-BILE ACIDS XXXIII. ON THE STRUCTURE OF TRIHYDROXY-ISOSTEROCHOLENIC ACID

  摘要：

  DOI：

  10.1093/oxfordjournals.jbchem.a126951
• 作为产物：
  描述：

  (25Ξ)-3α,7α,12α-trihydroxy-5β-ergost-22t-en-26-oic acid methyl ester 在 溶剂黄146 、 铂 作用下， 生成 (25Ξ)-3α,7α,12α-trihydroxy-5β-ergostan-26-oic acid methyl ester
  参考文献：
  名称：

  Matumoto, Journal of Biochemistry, 1955, vol. 42, p. 207,213

  摘要：

  DOI：

文献信息

• Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory: the role of bond functions and convergence of basis subsets
  作者：Martin Torheyden、Georg Jansen

  DOI：10.1007/s002140000152

  日期：2000.8.16

  Using a systematic series of basis sets in supermolecular and symmetry-adapted intermolecular perturbation theory calculations it is examined how interaction energies of various water dimer structures change upon addition and shifting of bond functions. Their addition to augmented double- and triple-zeta basis sets brings the sum of the electron correlation contributions to the second-order interaction energy nearly to convergence, while accurate first-order electrostatic and exchange contributions require better than augmented quadruple-zeta quality. A scheme which combines the different perturbation energy contributions as computed in different basis subsets performs uniformly well for the various dimer structures. It yields a symmetry-adapted perturbation theory value of -21.08 kJ/mol for the energy of interaction of two vibrationally averaged water molecules compared to -21.29 kJ/mol when the full augmented triple-zeta basis set is used throughout.