Sodium Ion → 4-{[{4-[(4-Butylphenyl)ethynyl]benzyl}(3-cyclopentylpropanoyl)amino]-methyl}benzoic acid

반응식

[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][N:18]([C:19]([CH2:20][CH2:21][CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26]3)=[O:27])[CH2:28][c:29]3[cH:30][cH:31][c:32]([C:33](=[O:34])[O:35][CH3:36])[cH:37][cH:38]3)[cH:39][cH:40]2)[cH:9][cH:10]1.[Na+:42].[OH-:41]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][N:18]([C:19]([CH2:20][CH2:21][CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26]3)=[O:27])[CH2:28][c:29]3[cH:30][cH:31][c:32]([C:33](=[O:34])[OH:35])[cH:37][cH:38]3)[cH:39][cH:40]2)[cH:9][cH:10]1

참가 물질

반응물 3

HCID 923Sodium Ion

HCID 961Hydroxide

HCID 57841345Methyl 4-{[{4-[(4-butylphenyl)ethynyl]benzyl}(3-cyclopentylpropanoyl)amino]methyl}benzoate

생성물 1

HCID 160406444-{[{4-[(4-Butylphenyl)ethynyl]benzyl}(3-cyclopentylpropanoyl)amino]-methyl}benzoic acid

출처 및 근거

ORD 기록: ord-0a305ede6e154ccead63a5df99a98b11
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D

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