Toluene → 6-Carbethoxymethyliden-1-[4-(2-carbomethoxyphenyl)benzyl]-4,4-dimethylpiperidin-2-one

반응식

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

참가 물질

반응물 3

HCID 1140Toluene

HCID 1393434Methyl 2-[4-(aminomethyl)phenyl]benzoate

HCID 53807551Ethyl 2-(4,4-dimethyl-6-oxooxan-2-ylidene)acetate

생성물 1

HCID 540740746-Carbethoxymethyliden-1-[4-(2-carbomethoxyphenyl)benzyl]-4,4-dimethylpiperidin-2-one

출처 및 근거

ORD 기록: ord-ea39768a96dd415fac8314bf264563c9
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D

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