Sodium ion → tert-butyl N-[4-[[5-[4-[(butoxycarbonylamino)methyl]piperidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-2-(2-cyclohexylethenyl)-1,3-thiazol-5-yl]carbamate

HRID 205413

반응식

HRID 205413 반응식
[C:39](=[O:40])([O-:41])[O-:42].[CH2:1]([CH2:2][CH2:3][CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:16]2[c:17]([NH:22][C:23](=[O:24])[c:25]3[n:26][c:27]([Br:38])[s:28][c:29]3[NH:30][C:31]([O:32][C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37])[cH:18][n:19][n:20]2[CH3:21])[CH2:14][CH2:15]1.[CH3:56][O:57][CH2:58][CH2:59][O:60][CH3:61].[CH:45]1([CH:51]=[CH:52][B:53]([OH:54])[OH:55])[CH2:46][CH2:47][CH2:48][CH2:49][CH2:50]1.[Na+:43].[Na+:44].[OH2:62]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:16]2[c:17]([NH:22][C:23](=[O:24])[c:25]3[n:26][c:27]([CH:52]=[CH:51][CH:45]4[CH2:46][CH2:47][CH2:48][CH2:49][CH2:50]4)[s:28][c:29]3[NH:30][C:31]([O:32][C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37])[cH:18][n:19][n:20]2[CH3:21])[CH2:14][CH2:15]1

참가 물질

7

반응물 6

HCID 923Sodium ion2회HCID 962WaterHCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 41851492-Cyclohexylvinyl boronic acidHCID 58464898tert-butyl 4-(5-(4-(butyloxycarbonylaminomethyl)piperidin-1-yl)-1-methyl-1H-pyrazol-4-ylcarbamoyl)-2-bromothiazol-5-ylcarbamate

생성물 1

HCID 67438094tert-butyl N-[4-[[5-[4-[(butoxycarbonylamino)methyl]piperidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-2-(2-cyclohexylethenyl)-1,3-thiazol-5-yl]carbamate

출처 및 근거

ORD 기록
ord-5980f693303b4715b98122bb0e748f5f
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

연결된 노트

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