Water → 4-((5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid

반응식

[CH2:33]1[O:34][CH2:35][CH2:36][CH2:37]1.[CH3:1][C:2]1([CH3:32])[c:3]2[cH:4][cH:5][c:6]([C:19]#[C:20][c:21]3[cH:22][cH:23][c:24]([C:25](=[O:26])[O:27][CH2:28][CH3:29])[cH:30][cH:31]3)[cH:7][c:8]2[C:9]([c:12]2[cH:13][cH:14][c:15]([CH3:18])[cH:16][cH:17]2)=[CH:10][CH2:11]1.[OH2:38]>>[CH3:1][C:2]1([CH3:32])[c:3]2[cH:4][cH:5][c:6]([C:19]#[C:20][c:21]3[cH:22][cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:30][cH:31]3)[cH:7][c:8]2[C:9]([c:12]2[cH:13][cH:14][c:15]([CH3:18])[cH:16][cH:17]2)=[CH:10][CH2:11]1

참가 물질

반응물 3

HCID 962Water

HCID 8028Tetrahydrofuran

HCID 11796412AGN 193109 Ethyl Ester

생성물 1

HCID 1772384-((5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid

출처 및 근거

ORD 기록: ord-5562d9ef10c3428cb17466c363298e6d
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D

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