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Acetic Acid → 1-[(2,6-Difluorophenyl)methyl]-3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1-propan-2-ylurea

HRID 184905
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HRID 184905 반응식
[C:54]([BH3-:55])#[N:56].[CH3:50][C:51](=[O:52])[OH:53].[CH3:58][OH:59].[F:17][c:18]1[c:19]([CH2:20][N:21]([C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][c:28]([S:31](=[O:32])(=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH:40]=[O:41])[CH2:38][CH2:39]3)[cH:29][cH:30]2)[CH:42]([CH3:43])[CH3:44])[c:45]([F:49])[cH:46][cH:47][cH:48]1.[NH2:1][CH2:2][CH:3]([OH:4])[c:5]1[cH:6][cH:7][c:8]([OH:16])[c:9]([NH:11][S:12](=[O:13])(=[O:14])[CH3:15])[cH:10]1.[Na+:57]>>[NH:1]([CH2:2][CH:3]([OH:4])[c:5]1[cH:6][cH:7][c:8]([OH:16])[c:9]([NH:11][S:12](=[O:13])(=[O:14])[CH3:15])[cH:10]1)[CH2:40][CH:37]1[CH2:36][CH2:35][N:34]([S:31]([c:28]2[cH:27][cH:26][c:25]([NH:24][C:22]([N:21]([CH2:20][c:19]3[c:18]([F:17])[cH:48][cH:47][cH:46][c:45]3[F:49])[CH:42]([CH3:43])[CH3:44])=[O:23])[cH:30][cH:29]2)(=[O:32])=[O:33])[CH2:39][CH2:38]1
참가 물질출처 및 근거반응 노트

참가 물질

7

반응물 6

HCID 176Acetic AcidHCID 887MethanolHCID 923Sodium IonHCID 498716Cyano-borohydrideHCID 9837752N-[5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl]methanesulphonamideHCID 186785251-(2,6-Difluoro-benzyl)-3-[4-(4-formyl-piperidine-1-sulfonyl)-phenyl]-1-isopropyl-urea

생성물 1

HCID 18678673
1-[(2,6-Difluorophenyl)methyl]-3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1-propan-2-ylurea

출처 및 근거

ORD 기록
ord-449515d9713c43ee960916acd6f48a63
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI
10.1039/C8SC04228D

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