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Calcium Cation → 3-[4-(benzyloxy)phenyl]-6-methyl-1-(1-methylethyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

HRID 663425
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HRID 663425 반응식
[CH2:3]([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[O:10][c:11]1[cH:12][cH:13][c:14](-[n:17]2[c:18](=[O:27])[nH:19][c:20]3[c:21]2[n:22][cH:23][c:24]([CH3:26])[cH:25]3)[cH:15][cH:16]1.[Ca+2:33].[Cl-:32].[Cl-:34].[H-:2].[I:28][CH:29]([CH3:30])[CH3:31].[Na+:1].[O:35]=[CH:36][N:37]([CH3:38])[CH3:39].[OH2:40]>>[CH2:3]([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[O:10][c:11]1[cH:12][cH:13][c:14](-[n:17]2[c:18](=[O:27])[n:19]([CH:29]([CH3:30])[CH3:31])[c:20]3[c:21]2[n:22][cH:23][c:24]([CH3:26])[cH:25]3)[cH:15][cH:16]1
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9

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HCID 271Calcium CationHCID 312Chloride2회HCID 923Sodium IonHCID 962WaterHCID 6228DimethylformamideHCID 6362Isopropyl iodideHCID 166653HydrideHCID 585775733-[4-(benzyloxy)phenyl]-6-methyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

출처 및 근거

ORD 기록
ord-fd1acddc3d674847afbf02a151709214
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI
10.1039/C8SC04228D

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생성물 1

HCID 585776583-[4-(benzyloxy)phenyl]-6-methyl-1-(1-methylethyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one