Formic Acid → 2-Amino-1-{4-[3-({1-[bis-(4-chlorophenyl)methyl]azetidin-3-ylidene}methanesulfonylmethyl)phenyl]piperazin-1-yl}-ethanone

반응식

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

참가 물질

반응물 2

HCID 284Formic Acid

HCID 69635699(2-{4-[3-({1-[Bis-(4-chlorophenyl)methyl] azetidin-3-ylidene} methanesulfonylmethyl)phenyl]piperazin-1-yl}-2-oxoethyl)carbamic acid tert-butyl ester

생성물 1

HCID 696356672-Amino-1-{4-[3-({1-[bis-(4-chlorophenyl)methyl]azetidin-3-ylidene}methanesulfonylmethyl)phenyl]piperazin-1-yl}-ethanone

출처 및 근거

ORD 기록: ord-dcf9d154d0e4431c9fb78d9d1b6f0e7e
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

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