Cyclobenzaprine → 5-(3-methylaminopropyl)-3-methylsulfonyl-5H-dibenzo[a,d]cycloheptene

반응식

[CH3:1][N:2]([CH2:3][CH2:4][CH2:5][CH:6]1[c:7]2[c:8]([cH:21][cH:22][cH:23][cH:24]2)[CH:9]=[CH:10][c:11]2[c:12]1[cH:13][c:14]([S:17](=[O:18])(=[O:19])[CH3:20])[cH:15][cH:16]2)[CH3:25].[CH3:26][N:27]([CH3:28])[CH2:29][CH2:30][CH:31]=[C:32]1[c:33]2[cH:34][cH:35][cH:36][cH:37][c:38]2[CH:39]=[CH:40][c:41]2[cH:42][cH:43][cH:44][cH:45][c:46]21>>[CH3:1][NH:2][CH2:3][CH2:4][CH2:5][CH:6]1[c:7]2[c:8]([cH:21][cH:22][cH:23][cH:24]2)[CH:9]=[CH:10][c:11]2[c:12]1[cH:13][c:14]([S:17](=[O:18])(=[O:19])[CH3:20])[cH:15][cH:16]2

참가 물질

반응물 2

HCID 2895Cyclobenzaprine

HCID 214120985-(3-dimethylaminopropyl)-3-methylsulfonyl-5H-dibenzo[a,d]cycloheptene

생성물 1

HCID 214120965-(3-methylaminopropyl)-3-methylsulfonyl-5H-dibenzo[a,d]cycloheptene

출처 및 근거

ORD 기록: ord-9a15e04226114096a9bd6a61fb14e5df
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

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