5-Hydroxy-5-aethinyl-10,11-dihydro-5H-dibenzocyclohepten | 1216-87-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 二苯并环庚烯
• 英文名称: 5-Hydroxy-5-aethinyl-10,11-dihydro-5H-dibenzocyclohepten
• 英文别名: 5-Aethinyl-dibenzocycloheptadien-ol-(5)；1-Aethinyl-2,3:6,7-dibenz-suberol-(1)；1-Aethinyl-2,3:6,7-dibenzosuberol-(1)；5-Aethinyl-dibenzo[a.d]cycloheptadien-ol-(5)；2-Ethynyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
• CAS: 1216-87-1
• 化学式: C₁₇H₁₄O
• 分子量: 234.298
• InChiKey: HGVZMBTUWOKSDB-UHFFFAOYSA-N

物化性质

• 熔点：
  72-74 °C(Solv: water (7732-18-5); methanol (67-56-1))
• 沸点：
  360.2±31.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  5-Hydroxy-5-aethinyl-10,11-dihydro-5H-dibenzocyclohepten 在 氧气 、 copper(l) chloride 作用下， 生成 1,4-Bis-<1-hydroxy-2,3:6,7-dibenzsuberyl-(1)>-butadiin
  参考文献：
  名称：

  Ried,W. et al., Chemische Berichte, 1963, vol. 96, p. 1221 - 1228

  摘要：

  DOI：
• 作为产物：
  描述：

  10,11-二氢二苯并[a,b]环庚烯-5-酮 、 乙炔钠 以 乙醚 、 氨 为溶剂， 生成 5-Hydroxy-5-aethinyl-10,11-dihydro-5H-dibenzocyclohepten
  参考文献：
  名称：

  Ried,W. et al., Chemische Berichte, 1963, vol. 96, p. 1221 - 1228

  摘要：

  DOI：

文献信息

• Isomerization of Propargylic Alcohols into α,β-Unsaturated Carbonyl Compounds Catalyzed by the Sixteen-Electron Allyl-Ruthenium(II) Complex [Ru(η3-2-C3H4Me)(CO)(dppf)][SbF6]
  作者：Victorio Cadierno、Sergio E. García-Garrido、José Gimeno

  DOI：10.1002/adsc.200505294

  日期：2006.1

  (η3-allyl)-ruthenium(II) complex [Ru(η3-2-C3H4Me)(CO)(dppf)][SbF6] is an efficient catalyst for the regioselective isomerization of terminal propargylic alcohols HCCCR1R2(OH) into α,β-unsaturated aldehydes R1R2CCHCHO or ketones R3R4CC(R1)COMe (if R2=CHR3R4) under mild conditions. This complex has been also used as catalyst for the preparation of conjugated 1,3-enynes via dehydration of propargylic alcohols

  16-E -（η 3 -烯丙基） -钌（II）配合物的[Ru（η 3 -2-C 3 H ^ 4 ME）（CO）（DPPF）] [的SbF 6 ]是用于区域选择性异构化的有效催化剂在温和条件下将末端炔丙醇HCCCR 1 R 2（OH）转变为α，β-不饱和醛R 1 R 2 CCHCHO或酮R 3 R 4 CC（R 1）COMe（如果R 2 = CHR 3 R 4）。这种复杂的也已用作催化剂用于制备缀合的1,3-烯炔的经由 炔丙醇的脱水。
• SMALL MOLECULE INHIBITORS OF NECROPTOSIS
  申请人：President and Fellows of Harvard College

  公开号：EP3000468A1

  公开（公告）日：2016-03-30

  The invention features a series of heterocyclic derivatives that inhibit tumor necrosis factor alpha (TNF-α) induced necroptosis. The heterocyclic compounds of the invention are described by Formulas (I)-(VIII) and by Compounds (I)-(I), (13)-(26), (27)-(33), (48)-(57), and (58)-(70). These necrostatins are shown to inhibit TNF-α induced necroptosis in FADD-deficient variant of human Jurkat T cells. The invention further features pharmaceutical compositions featuring necrostatins. The compounds and compositions of the invention may also be used to treat disorders where necroptosis is likely to play a substantial role.

  本发明具有一系列抑制肿瘤坏死因子α（TNF-α）诱导坏死的杂环衍生物。本发明的杂环化合物由式(I)-(VIII)和化合物(I)-(I)、(13)-(26)、(27)-(33)、(48)-(57)和(58)-(70)描述。这些坏死素能抑制 FADD 缺陷变体人 Jurkat T 细胞中 TNF-α 诱导的坏死。本发明还具有以坏死素为特征的药物组合物。本发明的化合物和组合物还可用于治疗坏死蛋白可能起重要作用的疾病。
• Derivatives of 10,11-Dihydro-5H-dibenzo[a,d]cycloheptene and Related Compounds. II
  作者：Frank J. Villani、Claire A. Ellis、Robert F. Tavares、Catherine Bigos

  DOI：10.1021/jm00334a013

  日期：1964.7
• New Psychotropic Agents. VI.¹ Basic Esters of 5-Hydroxydibenzo[a,d]cycloheptadiene-5-carboxylic Acid
  作者：M. A. Davis、F. A. Sunahara、F. Herr、R. Gaudry

  DOI：10.1021/jm00341a009

  日期：1963.9
• Ruthenium(II) Complexes with (2,4,6-Cycloheptatrien-1-ylidene)ethenylidene Ligands:  Strongly Polarized Allenylidene Complexes
  作者：Matthias Tamm、Thomas Jentzsch、Wolfgang Werncke

  DOI：10.1021/om9610556

  日期：1997.4.1

  The syntheses of cationic ruthenium(II) allenylidene complexes [(1a-e)PF6] of the type [CpRu(=C=C=CR(2))(PPh(3))(2)]PF6 (1a, R(2)C: = cycloheptatrienylidene; 1b, R(2)C: = 2,7-dimethyl-4,5-benzocycloheptatrienylidene; 1c, R(2)C: = 2,7-diphenyl-4,5-benzocycloheptatrienylidene; 1d, R(2)C: = dibenzo[a,e]cycloheptatrienylidene; 1e, R(2)C: = 4,5-dihydrodibenzo[a,e]cycloheptatrienylidene) are reported. In the series la-e, the decreasing ability of R(2)C: to stabilize a positive charge results in a tuning of the electronic and optical properties by changing the relative contributions of the two canonical forms [Ru+]=C-C=CR(2) (A) and [Ru]-C=C-CR(2)(+) (B), which is studied particularly by NMR and UV/visible spectroscopy. The first molecular hyperpolarizabilitiy beta of (1b)PF6 has been determined by hyper Raleigh scattering. The X-ray crystal structures of (1b)PF5, (1d)PF5 . CH2Cl2, and the acetylide complex CpRu(C=C-C7H7-2,4,6)(PPh(3))(2) are presented.