16-(1'-hydroxy-propyl)-estrone | 769956-19-6

• 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: 16-(1'-hydroxy-propyl)-estrone
• 英文别名: (8R,9S,13S,14S)-3-hydroxy-16-(1-hydroxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• CAS: 769956-19-6
• 化学式: C₂₁H₂₈O₃
• 分子量: 328.452
• InChiKey: GZLZTRXBCXHJDF-ZIBYUVBTSA-N

物化性质

• 沸点：
  513.8±50.0 °C(Predicted)
• 密度：
  1.165±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  雌酚酮 、 丙醛 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 正庚烷 、 乙基苯 为溶剂， 反应 2.0h， 以36%的产率得到16-(1'-hydroxy-propyl)-estrone
  参考文献：
  名称：

  [EN] 17BETA-HYDROXYSTEROID DEHYDROGENASE INHIBITORS
  [FR] COMPOSE

  摘要：

  公开号：

  WO2004085457A3

文献信息

• Compound
  申请人：Vicker Nigel

  公开号：US20060074060A1

  公开（公告）日：2006-04-06

  There is provided a compound of Formula (I) wherein (I) R2 is selected from (i) an alkyloxyalkyl group (ii) a nitrile group, and wherein R2 is capable of forming a hydrogen bond (iii) alkylaryl group, wherein the aryl group is substituted by other than a C1-10 group (iv) alkenylaryl group wherein the aryl group is substituted (v) alkylheteroaryl group, wherein when heteroaryl group comprises only C and N in the ring, the aryl group is substituted by other than a methyl group (vi) alkenylheteroaryl group, (vii) ═N—O-alkyl or ═N—O—H group (viii) branched alkenyl (ix) alkyl-alcohol group (x) amide or alkylamide wherein (a) the alkyl of the alkylamide is —CH2— or —Ch2Ch2—, (b) the amide is di-substituted and/or (c) the amide is substituted with at least one of alkyl heterocycle group, alkenyl heterocycle group, alkylheteroaryl group, alkenylheteroaryl group, heteroaryl group, alkylamine group, alkyloxyalkyl group, alkylaryl group, straight or branched alkyl group, (xi) —CHO so that R1 together with R3 provide the enol tautomer (a); OR R2 together with R3 form (xii) a pyrazole wherein (a) R4 is ═N—O-alkyl or ═N—O—H group, (b) the pyrazole is substituted with one of alkyl-OH group, alkyl ester group, alkyloxyalkyl group, branched alkyl group, and an amide and/or (c) the 2 position is substituted with a group selected from —OH and —O-hydrocarbyl (xiii) a heteroaryl ring to provide a compound of the formula (b); (II) R2 is selected from groups capable of forming a hydrogen bond, a sulphamate group, a phosphonate group, a thiophosphonate group, a sulphonate group and a sulphonamide group; and (III) R3 is selected from —OH, ═O, or a C(═O)—mimetic.

  提供了一个化合物的公式(I)，其中(I) R2选自(i)烷氧基烷基，(ii)腈基，且R2能够形成氢键，(iii)烷基芳基，其中芳基被取代，除了C1-10基团，(iv)烯基芳基，其中芳基被取代，(v)烷基杂芳基，其中杂芳基仅包含C和N，芳基被取代，除了甲基基团，(vi)烯基杂芳基，(vii) ═N—O-烷基或═N—O—H基团，(viii)支链烯基，(ix)烷基醇基团，(x)酰胺或烷基酰胺，其中(a)烷基酰胺的烷基是—CH2—或—Ch2Ch2—，(b)酰胺是二取代的和/或(c)酰胺被取代，至少有一个是烷基杂环基团，烯基杂环基团，烷基杂芳基，烯基杂芳基，杂芳基，烷基胺基，烷氧基烷基，烷基芳基，直链或支链烷基，(xi) —CHO，使得R1与R3提供烯醇互变异构体(a)；或R2与R3形成(xii)吡唑，其中(a)R4是═N—O-烷基或═N—O—H基团，(b)吡唑被取代，其中取代基是烷基-OH基团，烷基酯基团，烷氧基烷基，支链烷基和酰胺，和/或(c)2位被取代，所选的基团是—OH和—O-烃基，(xiii)杂芳环，以提供公式(b)的化合物；(II) R2选自能够形成氢键，磺酰胺基团，膦酸盐基团，硫代磷酸盐基团，磺酸盐基团和磺酰胺基团的基团；(III) R3选自—OH，═O或C(═O)-类似物。
• 17BETA-HYDROXYSTEROID DEHYDROGENASE INHIBITORS
  申请人：Sterix Limited

  公开号：EP1631579A2

  公开（公告）日：2006-03-08
• US8003783B2
  申请人：——

  公开号：US8003783B2

  公开（公告）日：2011-08-23
• [EN] COMPOUND<br/>[FR] COMPOSE
  申请人：STERIX LTD

  公开号：WO2004085457A2

  公开（公告）日：2004-10-07

  There is provided a compound of Formula (I) wherein (I) R1 is a selected from (i) an alkyloxyalkyl group (ii) a nitrile group, and wherein R2 is capable of forming a hydrogen bond (iii) alkylaryl group, wherein the aryl group is substituted by other than a C1-10 group (iv) alkenylaryl group wherein the aryl group is substituted (v) alkyiheteroaryl group, wherein when heteroaryl group comprises only C and N in the ring, the aryl group is substituted by other than a methyl group (vi) alkenylheteroaryl group, (vii) =N-O-alkyl or =N-O-H group (viii) branched alkenyl (ix) alkyl-alcohol group (x) amide or alkylamide wherein (a) the alkyl of the alkylamide is - CH2- or -CH2CH2-, (b) the amide is di-substituted and/or (c) the amide is substituted with at least one of a I kyl heterocycle group, al ke nyl heterocycle group, alkylheteroaryl group, alkenylheteroaryl group, heteroaryl group, alkylamine group, alkyloxyalkyl group, alkylaryl group, straight or branched alkyl group, (xi) -CHO so that R, together with R3 provide the enol tautomer (a); OR R1 together with R3 form (xii) a pyrazole wherein (a) R4 is =N-0-alkyl or =N-0-H group, (b) the pyrazole is substituted with one of alkyl-OH group, alkyl ester group, alkyloxyalkyl. group, branched alkyl group, and an amide and/or (c) the 2 position is substituted with a group selected from -OH and -0-hydrocarbyl (xiii) a heteroaryl ring to provide a compound of the formula (b); (II) R2 is selected from groups capable of forming a hydrogen bond, a sulphamate group, a phosphonate group, a thiophosphonate group, a sulphonate group and a sulphonamide group; and (III) R3 is selected from -OH, =O, or a -C(=O)- mimetic.
• [EN] 17BETA-HYDROXYSTEROID DEHYDROGENASE INHIBITORS<br/>[FR] COMPOSE
  申请人：STERIX LTD

  公开号：WO2004085457A3

  公开（公告）日：2005-02-03