N-ethylhistamine → N-[4-[6-amino-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide

반응식

[CH2:25]([CH3:26])[n:27]1[cH:28][n:29][c:30]([CH2:32][CH2:33][NH2:34])[cH:31]1.[NH2:1][c:2]1[c:3]2[n:4][cH:5][n:6]([CH:12]3[CH:13]([OH:24])[CH:14]([OH:23])[CH:15]([NH:17][C:18]([CH:19]([CH3:20])[CH3:21])=[O:22])[CH2:16]3)[c:7]2[n:8][c:9]([Cl:11])[n:10]1>>[NH2:1][c:2]1[c:3]2[n:4][cH:5][n:6]([CH:12]3[CH:13]([OH:24])[CH:14]([OH:23])[CH:15]([NH:17][C:18]([CH:19]([CH3:20])[CH3:21])=[O:22])[CH2:16]3)[c:7]2[n:8][c:9]([NH:34][CH2:33][CH2:32][c:30]2[n:29][cH:28][n:27]([CH2:25][CH3:26])[cH:31]2)[n:10]1

참가 물질

반응물 2

HCID 44292270N-ethylhistamine

HCID 90938669N-[4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]-2-methylpropanamide

생성물 1

HCID 69019128N-[4-[6-amino-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide

출처 및 근거

ORD 기록: ord-46b92ee9117a48adb14ef90b0b53b011
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D

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