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Methanol → N-Cyclopropyl-3-(2-(cyclopropylmethyl)-4-((4-(2-hydroxyethyl)-1,4-diazepan-1-yl)methyl)-1-oxo-1,2-dihydroisoquinolin-6-yl)-5-fluoro-4-methylbenzamide

HRID 145993
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HRID 145993 반응식
[C:42]([O:43][BH-:44]([O:45][C:46](=[O:47])[CH3:48])[O:49][C:50](=[O:51])[CH3:52])(=[O:53])[CH3:54].[CH3:56][OH:57].[CH:11]1([NH:14][C:15]([c:16]2[cH:17][c:18](-[c:24]3[cH:25][c:26]4[c:27]([CH:39]=[O:40])[cH:28][n:29]([CH2:35][CH:36]5[CH2:37][CH2:38]5)[c:30](=[O:34])[c:31]4[cH:32][cH:33]3)[c:19]([CH3:23])[c:20]([F:22])[cH:21]2)=[O:41])[CH2:12][CH2:13]1.[Cl:58][CH2:59][Cl:60].[N:1]1([CH2:8][CH2:9][OH:10])[CH2:2][CH2:3][NH:4][CH2:5][CH2:6][CH2:7]1.[Na+:55]>>[N:1]1([CH2:8][CH2:9][OH:10])[CH2:2][CH2:3][N:4]([CH2:39][c:27]2[c:26]3[cH:25][c:24](-[c:18]4[cH:17][c:16]([C:15]([NH:14][CH:11]5[CH2:12][CH2:13]5)=[O:41])[cH:21][c:20]([F:22])[c:19]4[CH3:23])[cH:33][cH:32][c:31]3[c:30](=[O:34])[n:29]([CH2:35][CH:36]3[CH2:37][CH2:38]3)[cH:28]2)[CH2:5][CH2:6][CH2:7]1
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HCID 887MethanolHCID 923Sodium IonHCID 6344DichloromethaneHCID 2724942TriacetoxyborohydrideHCID 27365502-(1,4-Diazepan-1-yl)ethan-1-olHCID 57551841N-Cyclopropyl-3-(2-(cyclopropylmethyl)-4-formyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-5-fluoro-4-methylbenzamide

생성물 1

HCID 57551781
N-Cyclopropyl-3-(2-(cyclopropylmethyl)-4-((4-(2-hydroxyethyl)-1,4-diazepan-1-yl)methyl)-1-oxo-1,2-dihydroisoquinolin-6-yl)-5-fluoro-4-methylbenzamide

출처 및 근거

ORD 기록
ord-2307d3ec1fa043dc8c96b21e1a9d9f74
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI
10.1039/C8SC04228D

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