3,3-二甲基戊-1,4-二炔 | 62496-43-9

• 分子结构分类: 有机化合物 - 乙炔化物
• 中文名称: 3,3-二甲基戊-1,4-二炔
• 英文名称: 3,3-dimethyl-1,4-pentadiyne
• 英文别名: 3,3-Dimethyl-1,4-pentadiin；3,3-Dimethylpenta-1,4-diyne
• CAS: 62496-43-9
• 化学式: C₇H₈
• 分子量: 92.1405
• InChiKey: QKNKHPHVXRVWEW-UHFFFAOYSA-N

物化性质

• 沸点：
  93.3±23.0 °C(Predicted)
• 密度：
  0.825±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  3,3-二甲基戊-1,4-二炔 生成
  参考文献：
  名称：

  Roth, Wolfgang R.; Staemmler, Volker; Neumann, Martin, Liebigs Annalen, 1995, # 6, p. 1061 - 1118

  摘要：

  DOI：
• 作为产物：
  描述：

  3,3-二甲基-1,4-戊二烯 在 氢氧化钾 、 溴 作用下， 生成 3,3-二甲基戊-1,4-二炔
  参考文献：
  名称：

  Roth, Wolfgang R.; Kowalczik, Udo; Maier, Guenther, Angewandte Chemie, 1987, vol. 99, # 12, p. 1330 - 1331

  摘要：

  DOI：

文献信息

• [EN] INHIBITORS OF CD40-CD154 BINDING<br/>[FR] INHIBITEURS DE LIAISON CD40-CD154
  申请人：TONIX PHARMACEUTICALS HOLDING CORP

  公开号：WO2020210831A1

  公开（公告）日：2020-10-15

  Disclosed herein are compounds including pharmaceutically acceptable salts, esters, prodrugs, hydrates and tautomers thereof which modulate the interactions of CD-40-CD40L. The compounds are useful for treating, ameliorating or preventing an autoimmune disease, inflammatory disease, or other immune-related disease in a patient in need of treatment.

  本文披露了包括药用可接受的盐、酯、前药、水合物和互变异构体在内的化合物，这些化合物调节CD-40-CD40L的相互作用。这些化合物可用于治疗、改善或预防患有自身免疫疾病、炎症性疾病或其他免疫相关疾病的患者。
• Scott, Lawrence T.; Cooney, Mark J.; Johnels, Dan, Journal of the American Chemical Society, 1990, vol. 112, # 10, p. 4054 - 4055
  作者：Scott, Lawrence T.、Cooney, Mark J.、Johnels, Dan

  DOI：——

  日期：——
• Herberich,G.E. et al., Chemische Berichte, 1977, vol. 110, p. 760 - 772
  作者：Herberich,G.E. et al.

  DOI：——

  日期：——
• Structural, Vibrational, and Electronic Characteristics of Enyne Macrocycles as a Function of Ring Strain
  作者：Sara Eisler、Robert McDonald、Glen R. Loppnow、Rik R. Tykwinski

  DOI：10.1021/ja000617g

  日期：2000.7.26

  The cross-conjugated macrocycles 8a-e and acyclic model compound 12 have been synthesized and thoroughly analyzed by H-1 and C-13 NMR, UV, IR, and Raman spectroscopies, and by X-ray crystallography. The increasing ring strain and resultant changes in the double and triple bond orders are clearly detailed in the Raman and C-13 NMR spectra, as well as in the X-ray structures. Correlations between C-13 NMR shifts, bond angles, and Raman frequencies are essentially linear for the butadiynyl and olefinic moieties. The most highly strained system, 8a, displays interior alkylidene bond angles that are reduced to 108 degrees and alkyne angles reduced to as little as 155 degrees. The electronic absorption spectrum of 8a shows evidence of through-space homoconjugation that is manifested as a bathochromic shift of the absorption band arising from the in-plane pi-system. The absorption bands from the out-of-plane pi-electron systems of the more strained cycles 8a and 8b show slight bathochromic shifts as compared with the less strained systems 8c-e and acyclic 12, Ring strain, however, has a surprisingly small effect on the electronic absorption energies of these macrocycles.
• SCOTT, LAWRENCE T.;COONEY, MARK J.;JOHNELS, DAN, J. AMER. CHEM. SOC., 112,(1990) N0, C. 4054-4055
  作者：SCOTT, LAWRENCE T.、COONEY, MARK J.、JOHNELS, DAN

  DOI：——

  日期：——