1,2-Dichloroethane → 2-methyl-1-(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenyl-1-piperidinyl)-1-oxo-2-propanol

HRID 121059

반응식

HRID 121059 반응식
[C:8]([n:9]1[cH:10][cH:11][n:12][cH:13]1)([n:14]1[cH:15][cH:16][n:17][cH:18]1)=[O:19].[CH3:1][C:2]([CH3:3])([OH:4])[C:5]([OH:6])=[O:7].[CH3:20][c:21]1[n:22][c:23]2[c:24]([n:25]1[CH:26]1[CH2:27][CH:28]3[CH2:29][CH2:30][CH:31]([CH2:32]1)[N:33]3[CH2:34][CH2:35][C:36]1([c:42]3[cH:43][cH:44][cH:45][cH:46][cH:47]3)[CH2:37][CH2:38][NH:39][CH2:40][CH2:41]1)[cH:48][cH:49][cH:50][cH:51]2.[Cl:57][CH2:58][CH2:59][Cl:60].[Na+:56].[O-:52][C:53]([OH:54])=[O:55]>>[CH3:1][C:2]([CH3:3])([OH:4])[C:5](=[O:7])[N:39]1[CH2:38][CH2:37][C:36]([CH2:35][CH2:34][N:33]2[CH:28]3[CH2:27][CH:26]([n:25]4[c:21]([CH3:20])[n:22][c:23]5[c:24]4[cH:48][cH:49][cH:50][cH:51]5)[CH2:32][CH:31]2[CH2:30][CH2:29]3)([c:42]2[cH:43][cH:44][cH:45][cH:46][cH:47]2)[CH2:41][CH2:40]1

참가 물질

7

반응물 6

HCID 111,2-DichloroethaneHCID 769Bicarbonate IonHCID 923Sodium ionHCID 116712-Hydroxyisobutyric acidHCID 682631,1'-CarbonyldiimidazoleHCID 587278272-Methyl-1-{8-[2-(4-phenyl-4-piperidinyl)ethyl]-8-azabicyclo[3.2.1]oct-3-yl}-1H-benzimidazole

생성물 1

HCID 686780722-methyl-1-(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenyl-1-piperidinyl)-1-oxo-2-propanol

출처 및 근거

ORD 기록
ord-20c23c2e531b4367ab9446349be93508
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

연결된 노트

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