4,4'-bis(tetrahydropyran-2-yloxy)benzophenone | 133088-86-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4,4'-bis(tetrahydropyran-2-yloxy)benzophenone
• 英文别名: bis[4-(tetrahydro-2H-pyran-2-yloxy)phenyl]methanone；bis[4-(Tetrahydropyranyloxy)phenyl]methanone；Bis[4-(oxan-2-yloxy)phenyl]methanone
• CAS: 133088-86-5
• 化学式: C₂₃H₂₆O₅
• 分子量: 382.456
• InChiKey: BGIBZKLNZIHYFQ-UHFFFAOYSA-N

物化性质

• 沸点：
  563.9±50.0 °C(Predicted)
• 密度：
  1.185±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  <4-<2-(diethylamino)ethoxy>phenyl>acetonitrile 、 4,4'-bis(tetrahydropyran-2-yloxy)benzophenone 在 sodium 作用下， 生成 2-[4-[2-(Diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile
  参考文献：
  名称：

  Multivariate analysis by the minimum spanning tree method of the structural determinants of diphenylethylenes and triphenylacrylonitriles implicated in estrogen receptor binding, protein kinase C activity, and MCF7 cell proliferation

  摘要：

  The response profiles of 36 para-substituted diphenylethylenes (DPEs) and triphenylacrylonitriles (TPEs) have been compared by multivariate analysis. The responses measured were (a) relative binding affinity (RBA) for the cytosol estrogen receptor (ER), (b) ability to promote the growth of the human MCF7 breast cancer cell-line, (c) cytotoxicity in MCF7 cells, and (d) ability to stimulate or inhibit protein kinase C (PKC) III activity under three different conditions of enzyme activation. The prime object of the analysis was to observe the simultaneous influence of diverse combinations of substituents on all these in vitro responses. To do this, the minimum spanning tree (MST) method was used to organize the molecules into a network in which proximate molecules are closely related with regard to their responses whereas remote molecules are distinct. The MST of this population of molecules had four main branches. E2 and its TPE mime were located in a central position within the trunk whereas the tips of the branches tended toward molecules of different specificity, i.e., cytotoxic molecules that bind to ER and interfere with PKC, noncytotoxic molecules that also bind to ER and interfere with PKC but promote cell growth, molecules that also bind to ER and interfere with PKC but promote cell growth, molecules only active on PKC, and molecules active on all parameters except PKC stimulation. A parallel MST analysis of the relationships among the response parameters themselves confirmed previous conclusions: For this population of molecules, RBAs for ER are fairly closely related to ability to promote MCF7 cell growth and only little to cytotoxicity (Bignon et al. J. Med. Chem. 1989, 32, 2092). Cytotoxicity is much more clearly correlated with inhibition of diacylglcerol-stimulated PKC activity than with RBAs for ER. PKC inhibition differs substantially depending upon whether the substrate is H-1 histone or protamine sulfate.

  DOI：

  10.1021/jm00081a021
• 作为产物：
  描述：

  3,4-二氢-2H-吡喃 、 4,4'-二羟基二苯甲酮 在 4-甲基苯磺酸吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 2.17h， 生成 4,4'-bis(tetrahydropyran-2-yloxy)benzophenone
  参考文献：
  名称：

  EP1602642

  摘要：

  公开号：

文献信息

• Triphenylalkene derivatives and their use as selective estrogen receptor modulators
  申请人：HORMOS MEDICAL OY LTD.

  公开号：US20030225130A1

  公开（公告）日：2003-12-04

  The invention provides novel selective estrogen receptor modulator compounds of the general formula: 1 wherein R1 and R2, which are the same or different are a) H, halogen, OCH 3 , OH; or 2 where X is O, NH or S; and n is an integer from 1 to 4; and R4 and R5, which are the same or different, are a 1 to 4 carbon alkyl, H, —CH 2 C≡CH or —CH 2 CH 2 OH; or R4 and R5 form an N-containing five- or six-membered ring or heteroaromatic ring; or c) —Y—(CH 2 ) n CH 2 —O—R6 where Y is O, NH or S and n is an integer from 1 to 4; and R6 is H, —CH 2 CH 2 OH, or —CH 2 CH 2 Cl; or d) 2,3-dihydroxypropoxy, 2-methylsulfamylethoxy, 2-chloroethoxy, 1-ethyl-2-hydroxyethoxy, 2,2-diethyl-2-hydroxyethoxy or carboxymethoxy; and R3 is H, halogen, OH or —OCH 3 ; stereoisomers thereof and their non-toxic pharmaceutically acceptable salts and esters and mixtures thereof, which compounds exhibit valuable pharmacological properties.

  本发明提供了一种新的选择性雌激素受体调节剂化合物，其通式为：1其中，R1和R2相同或不同，可以是a）H、卤素、OCH3、OH；或b）X为O、NH或S；n为1至4的整数；R4和R5相同或不同，可以是1至4碳的烷基、H、—CH2C≡CH或—CH2CH2OH；或者R4和R5形成含氮的五元或六元环或杂环芳基；或者c）—Y—（CH2）nCH2—O—R6其中，Y为O、NH或S，n为1至4的整数；R6为H、—CH2CH2OH或—CH2CH2Cl；或者d）2,3-二羟基丙氧基、2-甲基磺酰乙氧基、2-氯乙氧基、1-乙基-2-羟基乙氧基、2,2-二乙基-2-羟基乙氧基或羧甲氧基；R3为H、卤素、OH或—OCH3；它们的立体异构体及其无毒的药学上可接受的盐和酯及其混合物，这些化合物表现出有价值的药理学性质。
• Photochromic Materials That Include Indeno-Fused Naphthopyrans
  申请人：Bancroft Kevin E.

  公开号：US20120145973A1

  公开（公告）日：2012-06-14

  The present invention relates to photochromic materials that include one or more indeno-fused naphthopyrans that have particular groups at the 7, 11, and 13 positions thereof, and at the position alpha to the oxygen of the pyran ring thereof. With some embodiments, hydrogen or an alkoxy group is bonded to the 7 position, an optionally substituted phenyl is bonded to the 11 position, two alkyl groups are bonded to the 13 position, and two optionally substituted phenyl groups are bonded to the position alpha to the oxygen of the pyran ring of the indeno-fused naphthopyran compound. The 13 position of the indeno-fused naphthopyrans is free of ether groups in which an ether oxygen is bonded to the 13 position, and hydroxyl. The present invention also relates to photochromic articles and compositions that include such indeno-fused naphthopyrans.

  本发明涉及包括一个或多个具有特定基团的吲哚螺合萘并吡喃的光致变色材料，其中该基团位于其7、11和13位置以及其吡喃环氧位的α位置。在某些实施例中，氢或烷氧基与7位置结合，可选取代苯基与11位置结合，两个烷基与13位置结合，并且两个可选取代苯基与吲哚螺合萘并吡喃化合物的吡喃环氧位的α位置结合。吲哚螺合萘并吡喃的13位置不含有醚基，其中醚氧原子与13位置结合，以及羟基。本发明还涉及包括这种吲哚螺合萘并吡喃的光致变色物品和组合物。
• EP1602642
  申请人：——

  公开号：——

  公开（公告）日：——
• TRIPHENYLALKENE DERIVATIVES AND THEIR USE AS SELECTIVE ESTROGEN RECEPTOR MODULATORS
  申请人：Hormos Medical Corporation

  公开号：EP1235776B1

  公开（公告）日：2006-02-08
• PHOTOCHROMIC MATERIALS HAVING EXTENDED PI-CONJUGATED SYSTEMS AND COMPOSITIONS AND ARTICLES INCLUDING THE SAME
  申请人：Chopra Anu

  公开号：US20110042629A1

  公开（公告）日：2011-02-24

  The present invention provides a photochromic material which is an indeno-fused naphthopyran having a pi-conjugation extending group bonded to the 11-position of the indeno-fused naphthopyran, the pi-conjugation extending group having at least one pendent halo-substituted group bonded thereto. The pi-conjugation extending group extends the pi-conjugation system of said indeno-fused naphthopyran. The 13-position of the indeno-fused naphthopyran is substantially free of spiro-substituents. The invention further provides photochromic materials of specified structure, photochromic compositions, photochromic articles and optical elements that include the photochromic material.