Spiro[2,1-benzoxathiole-3,9'-xanthene]-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: Spiro[2,1-benzoxathiole-3,9'-xanthene]-1-one
• 英文别名: spiro[2,1λ4-benzoxathiole-3,9'-xanthene] 1-oxide
• 化学式: C₁₉H₁₂O₃S
• 分子量: 320.4
• InChiKey: ZGDBNQAFNZDXJE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  54.7
• 氢给体数：
  0
• 氢受体数：
  4

文献信息

• Selective inhibition of C4-PEP carboxylases
  申请人：Heinrich Heine Universität Düsseldorf

  公开号：US10188107B2

  公开（公告）日：2019-01-29

  The present invention relates to the use of a compound, a salt or solvate thereof as C4 plant selective herbicide wherein said compound has a structure according to formula (I) wherein A is a cyclic alkyl, aryl, heterocycloalkyl, or heteroaryl group, and B is a cyclic alkyl, aryl, heterocycloalkyl, or heteroaryl group, and wherein R1, R2, R3, R4 and R5 are, independently of each other H or an alkyl group, and wherein integer i is 0 or 1, preferably 1, and the bond (a) is a single or double bond, and wherein in case (a) is a double bond, n is 0 and X is O or S, and wherein in case (a) is a single bond n is 1, and X is H or an alkyl group, and wherein the bond (b) is a single or double bond, and wherein in case (b) is a double bond, m and p are 0, and wherein in case (b) is a single bond m and p are both 1, and/or according to formula (II) including tautomeric structures thereof, wherein R01 and R02 are independently of each other selected from the group consisting of H, OH, carboxylic acid, ester, alkyl, alkoxy and halogen, wherein Y1 is selected from the group consisting of (S(═O)2), S(═O)) and (C(═O)), and wherein Y2 is O, and wherein r is 0 or 1 and wherein in case r is 0, q and s are 1, and wherein in case r is 1, q and s are 0, and wherein R01, R02, R04, R05, R06, R07, R04#, R05#, R06#, R07#, R09, R010, R011 and R012 are independently of each other selected from the group consisting of H, OH, —SO3H, carboxylic acid, ester, alkyl, alkoxy and halogen, said compound being capable of binding to the malate binding site comprised by a phosphoenolpyruvate carboxylase from a C4 plant, thereby inhibiting said phosphoenolpyruvate carboxylase.

  本发明涉及一种化合物、其盐或溶液作为 C4 植物选择性除草剂的用途，其中所述化合物具有符合式 (I) 的结构，其中 A 是环烷基、芳基、杂环烷基或杂芳基，B 是环烷基、芳基、杂环烷基或杂芳基，R1、R2、R3、R4 和 R5 相互独立地为 H 或烷基、其中整数 i 为 0 或 1，优选 1，键（a）为单键或双键，在（a）为双键的情况下，n 为 0，X 为 O 或 S，在（a）为单键的情况下，n 为 1，X 为 H 或烷基，键（b）为单键或双键，在（b）为双键的情况下，m 和 p 为 0，在（b）为单键的情况下，m 和 p 均为 1、和/或根据式（II），包括其同分异构体结构，其中 R01 和 R02 各自独立地选自 H、OH、羧酸、酯、烷基、烷氧基和卤素组成的组、其中 Y1 选自（S(═O)2）、S(═O)）和（C(═O)）组成的组，Y2 为 O，r 为 0 或 1，在 r 为 0 的情况下，q 和 s 为 1，在 r 为 1 的情况下、其中 R01、R02、R04、R05、R06、R07、R04#、R05#、R06#、R07#、R09、R010、R011 和 R012 相互独立地选自 H、OH、-SO3H、羧酸、酯、烷基、烷氧基和卤素组成的组、烷基、烷氧基和卤素，所述化合物能够与来自 C4 植物的磷酸烯醇丙酮酸羧化酶所包含的苹果酸结合位点结合，从而抑制所述磷酸烯醇丙酮酸羧化酶。
• SELECTIVE INHIBITION OF C4-PEP CARBOXYLASES
  申请人：HEINRICH HEINE UNIVERSITÄT DÜSSELDORF

  公开号：US20150366206A1

  公开（公告）日：2015-12-24

  The present invention relates to the use of a compound, a salt or solvate thereof as C4 plant selective herbicide wherein said compound has a structure according to formula (I) wherein A is a cyclic alkyl, aryl, heterocycloalkyl, or heteroaryl group, and B is a cyclic alkyl, aryl, heterocycloalkyl, or heteroaryl group, and wherein R 1 , R 2 , R 3 , R 4 and R 5 are, independently of each other H or an alkyl group, and wherein integer i is 0 or 1, preferably 1, and the bond (a) is a single or double bond, and wherein in case (a) is a double bond, n is 0 and X is O or S, and wherein in case (a) is a single bond n is 1, and X is H or an alkyl group, and wherein the bond (b) is a single or double bond, and wherein in case (b) is a double bond, m and p are 0, and wherein in case (b) is a single bond m and p are both 1, and/or according to formula (II) including tautomeric structures thereof, wherein R 01 and R 02 are independently of each other selected from the group consisting of H, OH, carboxylic acid, ester, alkyl, alkoxy and halogen, wherein Y 1 is selected from the group consisting of (S(=0)2), S(=0)) and (C(═O)), and wherein Y 2 is O, and wherein r is 0 or 1 and wherein in case r is 0, q and s are 1, and wherein in case r is 1, q and s are 0, and wherein R 01 , R 02 , R 04 , R 05 , R 06 , R 07 , R 04# , R 05# , R 06# , R 07# , R 09 , R 010 , R 011 and R 012 are independently of each other selected from the group consisting of H, OH, —SO3H, carboxylic acid, ester, alkyl, alkoxy and halogen, said compound being capable of binding to the malate binding site comprised by a phosphoenolpyruvate carboxylase from a C4 plant, thereby inhibiting said phosphoenolpyruvate carboxylase.