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【结 构 式】

【分子编号】36513

【品名】(6aR,6bR,12aR)-6a-([[2-(diethoxyphosphoryl)acetyl]oxy]methyl)-2,2,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid

【CA登记号】

【 分 子 式 】C36H57O8P

【 分 子 量 】648.817542

【元素组成】C 66.64% H 8.85% O 19.73% P 4.77%

与该中间体有关的原料药合成路线共 1 条

合成路线1

该中间体在本合成路线中的序号:(III)

The esterification of myricerone (I) with 2-(diethoxyphosphoryl)acetic acid (II) by means of CDI gives the corresponding ester (III), which is condensed with the benzaldehyde (IV) by means of DBU and LiCl in DMF yielding the expected condensation product (V). Finally, this compound is hydrolyzed with LiOH in aqueous DME, and treated with aqueous NaOH to obtain the target sodium salt. The intermediate benzaldehyde (IV) has been obtained as follows: The reduction of 5-hydroxy-2-nitrobenzaldehyde (VI) with TiCl3 gives 2-amino-5-hydroxybenzaldehyde (VII), which is then condensed with maleic acid monomethyl ester monochloride (VIII).

1 Konoike, T.; et al.; Practical large-scala synthesis of endothelin receptor antagonist S-0139. Org Process Res Dev 1999, 3, 5, 347.
中间体序号 中间体编号 品名 CAS号 分子式 供应商 用于合成
(I) 36511 (6aR,6bR,12aR)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid C30H46O4 详情 详情
(II) 36512 2-(diethoxyphosphoryl)acetic acid 3095-95-2 C6H13O5P 详情 详情
(III) 36513 (6aR,6bR,12aR)-6a-([[2-(diethoxyphosphoryl)acetyl]oxy]methyl)-2,2,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid C36H57O8P 详情 详情
(IV) 36514 methyl (E)-4-(2-formyl-4-hydroxyanilino)-4-oxo-2-butenoate C12H11NO5 详情 详情
(V) 36515 (6aR,6bR,12aR)-6a-([[(E)-3-(5-hydroxy-2-[[(E)-4-methoxy-4-oxo-2-butenoyl]amino]phenyl)-2-propenoyl]oxy]methyl)-2,2,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid C44H57NO9 详情 详情
(VI) 14942 5-hydroxy-2-nitrobenzaldehyde 42454-06-8 C7H5NO4 详情 详情
(VII) 36516 2-amino-5-hydroxybenzaldehyde C7H7NO2 详情 详情
(VIII) 36517 methyl (E)-4-chloro-4-oxo-2-butenoate C5H5ClO3 详情 详情
Extended Information