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【结 构 式】 
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【分子编号】22535 【品名】(2S)-N(1)-[(1S,2R)-3-[(3S,4aS,8aS)-3-[(tert-butylamino)carbonyl]octahydro-2(1H)-isoquinolinyl]-1-benzyl-2-hydroxypropyl]-2-[[(6-bromo-2-quinolinyl)carbonyl]amino]butanediamide 【CA登记号】 |
【 分 子 式 】C38H49BrN6O5 【 分 子 量 】749.7485 【元素组成】C 60.88% H 6.59% Br 10.66% N 11.21% O 10.67% |
合成路线1
该中间体在本合成路线中的序号：(XX)Tritiated saquinavir: The cyclization of 4-bromoaniline (XVI) with crotonic aldehyde (II) by means of ZnCl2/HCl gives 6-bromo-4-methylquinoline (XVII), which is brominated as before giving tetrabromo derivative (XVIII). The hydrolysis of (XVIII) with sulfuric cid affords 6-bromoquinoline-2-carboxylic acid (XIX), which is condensed with Ro-32-0445 (VI) by means of HOBT and DCC as indicated giving the bromo derivative of saquinavir (XX). Finally, this compound is tritiated with T2 over Pd/C in ethanol.
| 【1】 Wiltshire, H.R.; et al.; The synthesis of labelled forms of saquinavir. J Label Compd Radiopharm 1998, 41, 12, 1103. |
| 中间体序号 | 中间体编号 | 品名 | CAS号 | 分子式 | 供应商 | 用于合成 |
|---|---|---|---|---|---|---|
| (II) | 22517 | (E)-2-butenal | 4170-30-3 | C4H6O | 详情 | 详情 |
| (VI) | 22521 | (2S)-N(1)-[(1S,2R)-3-[(3S,4aS,8aS)-3-[(tert-butylamino)carbonyl]octahydro-2(1H)-isoquinolinyl]-1-benzyl-2-hydroxypropyl]-2-aminobutanediamide | C28H45N5O4 | 详情 | 详情 | |
| (XVI) | 22531 | 4-Bromoaniline; 4-Bromophenylamine | 106-40-1 | C6H6BrN | 详情 | 详情 |
| (XVII) | 22532 | 6-bromo-2-methylquinoline | 877-42-9 | C10H8BrN | 详情 | 详情 |
| (XVIII) | 22533 | 6-bromo-2-(tribromomethyl)quinoline | C10H5Br4N | 详情 | 详情 | |
| (XIX) | 22534 | 6-bromo-2-quinolinecarboxylic acid | C10H6BrNO2 | 详情 | 详情 | |
| (XX) | 22535 | (2S)-N(1)-[(1S,2R)-3-[(3S,4aS,8aS)-3-[(tert-butylamino)carbonyl]octahydro-2(1H)-isoquinolinyl]-1-benzyl-2-hydroxypropyl]-2-[[(6-bromo-2-quinolinyl)carbonyl]amino]butanediamide | C38H49BrN6O5 | 详情 | 详情 |