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Glyoxylic Acid → 2-(1-(Bis(tert-butoxycarbonyl)amino)isoquinolin-6-ylamino)-2-(4-(4-(3-cyanophenylamino)-4-oxobutyl)-3-methylphenyl)acetic acid

HRID 1141059
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HRID 1141059 반응식
[C:1](#[N:2])[c:3]1[cH:4][c:5]([NH:9][C:10]([CH2:11][CH2:12][CH2:13][c:14]2[c:15]([CH3:23])[cH:16][c:17]([B:20]([OH:21])[OH:22])[cH:18][cH:19]2)=[O:24])[cH:6][cH:7][cH:8]1.[C:52]([CH:53]=[O:54])(=[O:55])[OH:56].[NH2:25][c:26]1[cH:27][c:28]2[cH:29][cH:30][n:31][c:32]([N:36]([C:37](=[O:38])[O:39][C:40]([CH3:41])([CH3:42])[CH3:43])[C:44](=[O:45])[O:46][C:47]([CH3:48])([CH3:49])[CH3:50])[c:33]2[cH:34][cH:35]1.[OH2:51]>>[C:1](#[N:2])[c:3]1[cH:4][c:5]([NH:9][C:10]([CH2:11][CH2:12][CH2:13][c:14]2[c:15]([CH3:23])[cH:16][c:17]([CH:53]([NH:25][c:26]3[cH:27][c:28]4[cH:29][cH:30][n:31][c:32]([N:36]([C:37](=[O:38])[O:39][C:40]([CH3:41])([CH3:42])[CH3:43])[C:44](=[O:45])[O:46][C:47]([CH3:48])([CH3:49])[CH3:50])[c:33]4[cH:34][cH:35]3)[C:52](=[O:55])[OH:56])[cH:18][cH:19]2)=[O:24])[cH:6][cH:7][cH:8]1
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참가 물질

5

반응물 4

HCID 760Glyoxylic AcidHCID 962WaterHCID 578428184-(4-(3-Cyanophenylamino)-4-oxobutyl)-3-methylphenylboronic acidHCID 58717298tert-butyl N-(6-aminoisoquinolin-1-yl)-N-[(tert-butoxy)carbonyl]carbamate

생성물 1

HCID 578425742-(1-(Bis(tert-butoxycarbonyl)amino)isoquinolin-6-ylamino)-2-(4-(4-(3-cyanophenylamino)-4-oxobutyl)-3-methylphenyl)acetic acid

출처 및 근거

ORD 기록
ord-df83a82287ba48fbbb20c8adf48c8585
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI
10.1039/C8SC04228D

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