6-(3-fluoro-4-isopropoxyphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione → 3-(5-Chloro-1-isopropyl-1H-benzoimidazol-2-ylmethyl)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxy-phenyl)-ethyl]-4-hydroxy-5,6-dihydro-pyran-2-one

반응식

[CH:1]1([C:6]2([CH2:14][CH2:15][c:16]3[cH:17][c:18]([F:26])[c:19]([O:22][CH:23]([CH3:24])[CH3:25])[cH:20][cH:21]3)[CH2:7][C:8](=[O:13])[CH2:9][C:10](=[O:12])[O:11]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[Cl:27][c:28]1[cH:29][c:30]2[c:31]([n:32]([CH:37]([CH3:38])[CH3:39])[c:33]([CH:35]=[O:36])[n:34]2)[cH:40][cH:41]1>>[CH:1]1([C:6]2([CH2:14][CH2:15][c:16]3[cH:17][c:18]([F:26])[c:19]([O:22][CH:23]([CH3:24])[CH3:25])[cH:20][cH:21]3)[CH2:7][C:8]([OH:13])=[C:9]([CH2:35][c:33]3[n:32]([CH:37]([CH3:38])[CH3:39])[c:31]4[c:30]([cH:29][c:28]([Cl:27])[cH:41][cH:40]4)[n:34]3)[C:10](=[O:12])[O:11]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

참가 물질

반응물 2

HCID 160761116-(3-fluoro-4-isopropoxyphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione

HCID 508770585-chloro-1-(propan-2-yl)-1H-1,3-benzodiazole-2-carbaldehyde

생성물 1

HCID 587622683-(5-Chloro-1-isopropyl-1H-benzoimidazol-2-ylmethyl)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxy-phenyl)-ethyl]-4-hydroxy-5,6-dihydro-pyran-2-one

출처 및 근거

ORD 기록: ord-60c39896850b4a54ad3a1f7b77b21606
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

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