[(η2-HOCH2CCCH3)(Co2(CO)6)] | 86143-18-2

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: [(η2-HOCH2CCCH3)(Co2(CO)6)]
• 英文别名: but-2-yn-1-ol;carbon monoxide;cobalt
• CAS: 86143-18-2
• 化学式: C₁₀H₆Co₂O₇
• 分子量: 356.14
• InChiKey: CFXKOKJERBAAGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.23
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  26.2
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  五羰基铁 、 [(η2-HOCH2CCCH3)(Co2(CO)6)] 以 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Modification of estradiol at the 17-position. Effect of changing the OH group for a transition-metal carbonyl cluster on the estradiol receptor recognition

  摘要：

  The reaction of [Co2(CO)6(17alpha-ethynyl-17beta-estradiol)] (2a) with Fe(CO) 5 in acetone produces [FeCo(CO)6(17alpha-ethynyl-17beta-dehydroxyestradiol)] (3a) as the result of the dehydroxylation ability of the iron pentacarbonyl. The molecular structure of 3a has been investigated not only by NMR spectroscopy but also by use of molecular modeling techniques. The structural data for the organometallic part of the molecule are derived from a single-crystal X-ray determination of the model complex [FeCo(CO)5(PPh3)(H3CC2CH2)], carried out at 123 K: triclinic, P1 (No. 2), a = 10.315(1) angstrom, b = 10.579(1) angstrom, c = 12.989(2) angstrom, alpha = 67.62(1)-degrees beta = 89.44(2)-degrees, lambda = 79.30(2)-degrees, V = 1287.1(7) angstrom3, Z = 2, R(F) = 0.063. The mixed-metal cluster [FeCo(CO)6(HC=C=CH2)] was used as a model of the cation [Co2(CO)6(HC=CCH2)]+, and its structure was rationalized by means of extended Huckel molecular orbital calculations. The biological results obtained from the incubation in vitro of the steroid-organometallic complex 3a with lamb uterine cytosol (used as a source of estradiol receptor) indicate that the absence of the 17-OH group on estradiol prevents the formation of an irreversible (covalent) bond between the metal-labeled steroid and its specific receptor. The biochemical implications of such a change in reactivity are discussed.

  DOI：

  10.1021/om00035a045
• 作为产物：
  描述：

  盐酸 、 [TiCl(η5-C5H4SiMe3)2(OCH2CCCH3)(Co2(CO)6)] 以 二氯甲烷 、 水 为溶剂， 以88%的产率得到[(η2-HOCH2CCCH3)(Co2(CO)6)]
  参考文献：
  名称：

  Lang, Heinrich; Koehler, Katrin; Herres, Mathias, Zeitschrift fur Naturforschung, B: Chemical Sciences

  摘要：

  DOI：

文献信息

• Lang, Heinrich; Koehler, Katrin; Herres, Mathias, Zeitschrift fur Naturforschung, B: Chemical Sciences
  作者：Lang, Heinrich、Koehler, Katrin、Herres, Mathias、Emmerich, Christiane

  DOI：——

  日期：——
• An efficient preparation of 3-azabicyclo [3.3.0]. Oct-5-en-7-ones from propargyl alcohol- cobalt complexes via nicholas reaction with amidic nitrogen nucleophiles followed by pauson-khand cyclization
  作者：Nakcheol Jeong、Sung-eun Yoo、Sang Jo Lee、Sang Hee Lee、Young Keun Chung

  DOI：10.1016/s0040-4039(00)71257-3

  日期：1991.5

  3-Azabicyclo [3.3.0]-oct-5-en-7-ones were efficiently prepared from cobalt-propagyl alcohol complexes and various allyl amides via Nicholas reaction in the presence of BF3Et2O followed by Pauson-Khand cyclization promoted with trimethylamine N-oxide or SiO2.
• Synthesis and spectroscopic characterization of heterobimetallic (α-alkynyl)iron-cobalt hexacarbonyl complexes, μ-(1-σ, 2-3, η2-R2C-CCR′)][(CO)3Fe-Co(CO)3] and [μ-(1-σ, 2-3, η2-H2C-CCCH2OH)] [(CO)3Fe-Co(CO)2(PPh3)]
  作者：Silvio Aime、Domenico Osella、Luciano Milone、Antonio Tiripicchio

  DOI：10.1016/s0277-5387(00)84676-8

  日期：1983.1
• Modification of estradiol at the 17-position. Effect of changing the OH group for a transition-metal carbonyl cluster on the estradiol receptor recognition
  作者：Domenico Osella、Giorgia Dutto、Gerard Jaouen、Anne Vessieres、Paul R. Raithby、Laura De Benedetto、Michael J. McGlinchey

  DOI：10.1021/om00035a045

  日期：1993.11

  The reaction of [Co2(CO)6(17alpha-ethynyl-17beta-estradiol)] (2a) with Fe(CO) 5 in acetone produces [FeCo(CO)6(17alpha-ethynyl-17beta-dehydroxyestradiol)] (3a) as the result of the dehydroxylation ability of the iron pentacarbonyl. The molecular structure of 3a has been investigated not only by NMR spectroscopy but also by use of molecular modeling techniques. The structural data for the organometallic part of the molecule are derived from a single-crystal X-ray determination of the model complex [FeCo(CO)5(PPh3)(H3CC2CH2)], carried out at 123 K: triclinic, P1 (No. 2), a = 10.315(1) angstrom, b = 10.579(1) angstrom, c = 12.989(2) angstrom, alpha = 67.62(1)-degrees beta = 89.44(2)-degrees, lambda = 79.30(2)-degrees, V = 1287.1(7) angstrom3, Z = 2, R(F) = 0.063. The mixed-metal cluster [FeCo(CO)6(HC=C=CH2)] was used as a model of the cation [Co2(CO)6(HC=CCH2)]+, and its structure was rationalized by means of extended Huckel molecular orbital calculations. The biological results obtained from the incubation in vitro of the steroid-organometallic complex 3a with lamb uterine cytosol (used as a source of estradiol receptor) indicate that the absence of the 17-OH group on estradiol prevents the formation of an irreversible (covalent) bond between the metal-labeled steroid and its specific receptor. The biochemical implications of such a change in reactivity are discussed.