头孢甲肟杂质13 | 126437-69-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 头孢甲肟杂质13
• 英文名称: 7β-amino-3-(1-methyl-(1H)tetrazol-5-yl-thiomethyl)-3-cephem-4-carboxylic acid
• 英文别名: 7β-amino-3-[[(1-methyl-tetrazole-5-yl)thio]methyl]-3-cephem-4-carboxylic acid；7β-amino-3-[(1-methyl-1H-tetrazole-5-yl)thiomethyl]-3-cephem-4-carboxylic acid；7β-amino-3-(1-methyl-5-tetrazolylthiomethyl)-3-cephem-4-carboxylic acid；7β-amino-3-[(1-methyl-1H-tetrazol-5-yl)thiomethyl]-ceph-3-em-4-carboxylic acid；(6R,7S)-7-azaniumyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• CAS: 126437-69-2
• 化学式: C₁₀H₁₂N₆O₃S₂
• 分子量: 328.376
• InChiKey: XUTQHTOXGKVJPN-YLWLKBPMSA-N

物化性质

• 沸点：
  695.2±65.0 °C(Predicted)
• 密度：
  2.04±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -3.6
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  178
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  头孢甲肟杂质13 、 溴乙酰溴 生成 7β-bromoacetamido-3-[(1-methyl-1H-tetrazole-5-yl)thiomethyl]-3-cephem-4-carboxylic acid
  参考文献：
  名称：

  IWAMATSU, KATSUYOSHI;TSURUOKA, TAKASHI;MIZUTANI, KAZUKO;KAWAHARAJYO, KATS+

  摘要：

  DOI：
• 作为产物：
  描述：

  7-aminocephalosporanic acid 、 1-甲基-5-巯基-1H-四氮唑 生成 头孢甲肟杂质13
  参考文献：
  名称：

  WALKER, D.;SILVESTRI, H. H.;SAPINO, C.;JOHNSON, D. A.

  摘要：

  DOI：

文献信息

• Process for preparing 7-methoxycephalosporin compounds
  申请人：Sankyo Company Limited

  公开号：US04051129A1

  公开（公告）日：1977-09-27

  A process for preparing 7.alpha.-methoxycephalosporin compounds which comprises reacting a salt of a 7.beta.-benzylideneamino-7.alpha.-methoxy-3-cephem-4-carboxylic acid with a hydrazine compound to give a salt of a 7.beta.-amino-7.alpha.-methoxy-3-cephem-4-carboxylic acid and reacting the latter compound with a carboxylic acid or its reactive derivative. The products are useful as antibacterial agents.

  制备7.alpha.-甲氧基头孢菌素化合物的方法，包括将7.beta.-苄基亚胺-7.alpha.-甲氧基-3-头孢霉-4-羧酸的一种盐与肼化合物反应，得到7.beta.-氨基-7.alpha.-甲氧基-3-头孢霉-4-羧酸的一种盐，然后将后者与羧酸或其反应性衍生物反应。这些产品作为抗菌剂是有用的。
• Novel 3-acyloxymethyl-cephem compounds useful as intermediates for
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US04245088A1

  公开（公告）日：1981-01-13

  Novel 3-acyloxymethyl-cephem compounds of the formula: ##STR1## wherein R.sup.1 is hydrogen or an acyl group; W is acetonyl, or a group represented by --X--COOH or --X--OH (X is an organic residue) or salts thereof were found to be useful as starting materials for preparing cephalosporins of the formula: ##STR2## wherein R.sup.3 stands for a residue of a nucleophilic compound and R.sup.1 has the same meaning as above.

  发现具有以下结构的新型3-酰氧甲基头孢菌素化合物：其中R.sup.1为氢或酰基；W为丙酰基，或由--X--COOH或--X--OH（X为有机残基）代表的基团或其盐，可作为制备以下结构头孢菌素的起始原料：其中R.sup.3代表亲核化合物的残基，R.sup.1的含义与上述相同。
• Process for the preparation of cephem compounds
  申请人：Gist-Brocades N.V.

  公开号：US04921954A1

  公开（公告）日：1990-05-01

  Process for the preparation of 7.beta.-amino-3-substituted methyl-3-cephem-4-carboxylic acid derivatives, new intermediates comprising 7.beta.-(cyclo)alkylideneammonio-3-halomethyl-3-cephem-4-carbox ylic acid derivatives and 7.beta.-amino/ammonio-3-bromomethyl-3-cephem-4-carboxylic acid derivatives and the processes for the preparation of these intermediates.

  制备7.beta.-氨基-3-取代甲基-3-头孢烯-4-羧酸衍生物的方法，包括7.beta.-(环)烷基亚胺基-3-卤代甲基-3-头孢烯-4-羧酸衍生物和7.beta.-氨基/亚胺基-3-溴甲基-3-头孢烯-4-羧酸衍生物的新中间体以及制备这些中间体的方法。
• Cephem derivatives
  申请人：Gist-Brocades, N.V.

  公开号：US05359058A1

  公开（公告）日：1994-10-25

  A cephalosporin compound substituted in the 7-position with a (cyclo)alkylideneammonio group of formula (II) ##STR1## wherein X' is an anion from an acid HX, R.sub.1 and R.sub.2 are individually a C.sub.1 -C.sub.16 alkyl group, or R.sub.1 and R.sub.2 together with the carbon atom to which they are attached form a cycloalkylidene ring with up to 8 carbon atoms and a process for the preparation which compounds are useful intermediates.

  一种头孢菌素化合物，在7位上用式（II）的（环）烷基亚胺基团取代，其中X'是来自酸HX的阴离子，R.sub.1和R.sub.2分别是C.sub.1-C.sub.16烷基基团，或者R.sub.1和R.sub.2与它们连接的碳原子一起形成一个最多有8个碳原子的环烷基亚胺环，以及这些化合物的制备方法，这些化合物是有用的中间体。
• Aminoethyl-methoxy-cephalosporin compounds
  申请人：Ciba-Geigy Corporation

  公开号：US04234578A1

  公开（公告）日：1980-11-18

  6.beta.-(R.sub.a)(R.sub.b)N-methylaryl-acetylamino-6.alpha.-methoxy-2,2-dim ethylpenam-3-carboxylic acid compounds and 7.beta.-(R.sub.a)(R.sub.b)N-methylaryl-acetylamino-7.alpha.-methoxy-3-ceph em-4-carboxylic acid compounds, wherein R.sub.a and R.sub.b independently of each other represent hydrogen or optionally substituted lower alkyl, or wherein R.sub.a and R.sub.b conjointly denote optionally substituted lower alkylene, wherein the aminomethyl-substituted aryl radical represents a corresponding thienyl, furyl or phenyl radical, and wherein the 3-position in 3-cephem compounds is unsubstituted or substituted by a modified hydroxyl group or an optionally substituted methyl group, exhibit antibiotic action against Gram-negative or Gram-positive micro-organisms.

  6-β-(R.sub.a)(R.sub.b)N-甲基芳基-乙酰氨基-6-α-甲氧基-2,2-二甲基佩纳姆-3-羧酸化合物和7-β-(R.sub.a)(R.sub.b)N-甲基芳基-乙酰氨基-7-α-甲氧基-3-头孢烯-4-羧酸化合物，其中R.sub.a和R.sub.b分别表示氢或可选择取代的较低烷基，或者R.sub.a和R.sub.b共同表示可选择取代的较低烷基，其中氨基甲基取代的芳基基团表示相应的噻吩基、呋喃基或苯基基团，3-头孢烯化合物中的3位位置未取代或被修改的羟基团或可选择取代的甲基团取代，对革兰氏阴性或革兰氏阳性微生物具有抗生素作用。