Acetic Acid → Methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate

HRID 202615

반응식

HRID 202615 반응식
[C:38]([OH:39])(=[O:40])[CH3:41].[CH3:1][O:2][C:3](=[O:4])[c:5]1[s:6][c:7](-[c:20]2[cH:21][c:22]([NH2:26])[cH:23][cH:24][cH:25]2)[c:8]([Br:19])[c:9]1[O:10][CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18].[CH3:27][C:28]1([CH3:37])[CH2:29][C:30](=[O:36])[CH2:31][C:32]([CH3:34])([CH3:35])[CH2:33]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[s:6][c:7](-[c:20]2[cH:21][c:22]([NH:26][CH:30]3[CH2:29][C:28]([CH3:27])([CH3:37])[CH2:33][C:32]([CH3:34])([CH3:35])[CH2:31]3)[cH:23][cH:24][cH:25]2)[c:8]([Br:19])[c:9]1[O:10][CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]

참가 물질

4

반응물 3

HCID 176Acetic AcidHCID 843993,3,5,5-TetramethylcyclohexanoneHCID 17759542Methyl 5-(3-aminophenyl)-4-bromo-3-(2-(tert-butoxy)-2-oxoethoxy)thiophene-2-carboxylate

생성물 1

HCID 57640842Methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate

출처 및 근거

ORD 기록
ord-56feeff1154f487691612b56ca3109e9
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

연결된 노트

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