Ethanol → (8,9-Dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)acetic acid 1,1-dimethylethyl ester

반응식

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

참가 물질

반응물 3

HCID 702Ethanol

HCID 123431,4-Cyclohexadiene

HCID 10575359[3-[[(1,1-Dimethylethyloxycarbonyl)methyl]-(2-ethoxy-3,4-dioxo-1-cyclobuten-1-yl)amino]propyl]carbamic acid phenylmethyl ester

생성물 1

HCID 10635453(8,9-Dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)acetic acid 1,1-dimethylethyl ester

출처 및 근거

ORD 기록: ord-93d569f7ceae408e82b0b15d7d95385e
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D

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