1,4-Dioxane → 4-carboxy-4-ethyl-hexanoic acid N-butyl-N-(2'-cyanobiphenyl-4-ylmethyl)-amide

반응식

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

참가 물질

반응물 3

HCID 312751,4-Dioxane

HCID 153383534'-Butylaminomethyl-2-cyanobiphenyl

HCID 217514313,3-Diethyloxane-2,6-dione

생성물 1

HCID 541712894-carboxy-4-ethyl-hexanoic acid N-butyl-N-(2'-cyanobiphenyl-4-ylmethyl)-amide

출처 및 근거

ORD 기록: ord-6148c31f99cf497f8d0d2f86ac8ea3f2
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

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