JWH 081 5-methoxynaphthyl isomer | 1427325-65-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: JWH 081 5-methoxynaphthyl isomer
• 英文别名: (5-methoxynaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
• CAS: 1427325-65-2
• 化学式: C₂₅H₂₅NO₂
• 分子量: 371.5
• InChiKey: HWBCWKTVWWHQRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  31.2
• 氢给体数：
  0
• 氢受体数：
  2

文献信息

• Synthetic Cannabinoid structure classification using the bridge carbonyl frequency in vapor phase
  申请人：Smith, III Lewis Wayne

  公开号：US10782271B2

  公开（公告）日：2020-09-22

  Synthetic Cannabinoids are the most complex branch of designer drugs encountered in forensic chemistry. A screening method has been developed that can accurately identify the correct structural category of an unknown Synthetic Cannabinoid. Knowledge of this information is very important when no reference data or standards are available since certain sub-categories contain Schedule I Controlled Dangerous Substances. The Bridge portion of these molecules present a unique carbonyl band cluster within a small 200 wavenumber interval of the mid-infrared region that can only exist in vapor phase through GC/FTIR light-pipe technology or heated static vapor cell FTIR. This special relationship is not applicable to any other forms of solid phase vibrational spectroscopy (FTIR, RAMAN) including GC/FTIR solid-deposit techniques. The carbonyl frequency from the Bridge is used as the first step in the screening process which separates the entire forensically encountered class of Synthetic Cannabinoids into 35 sub-categories. Additional bands within the cluster from secondary functional groups, rotational isomerism, and fermi resonance add further refinement within these categories.

  合成大麻素是法医化学中遇到的最复杂的特制药物分支。现已开发出一种筛选方法，可准确识别未知合成大麻素的正确结构类别。在没有参考数据或标准的情况下，了解这些信息非常重要，因为某些子类别中含有附表 I 所列的受管制危险物质。这些分子的桥部分在中红外区一小段 200 波长范围内呈现出独特的羰基带簇，只有通过气相色谱/傅立叶变换红外光谱仪光导管技术或加热静态蒸气室傅立叶变换红外光谱仪才能在气相中看到。这种特殊关系不适用于任何其他形式的固相振动光谱（傅立叶变换红外光谱、拉曼光谱），包括气相色谱/傅立叶变换红外固相沉积技术。电桥的羰基频率被用作筛选过程的第一步，将整个法医学上遇到的合成大麻素类别分为 35 个子类别。簇内来自二级官能团、旋转异构和费米共振的附加波段进一步细化了这些类别。