Tetrahydrofuran → (2-Isopropoxy-5-methanesulfonyl-phenyl)-[4-(6-nitro-benzothiazol-2-yl)-piperazin-1-yl]-methanone

반응식

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

참가 물질

반응물 3

HCID 8028Tetrahydrofuran

HCID 7660126-Nitro-2-piperazin-1-yl-1,3-benzothiazole

HCID 211002372-Isopropoxy-5-methylsulfonylbenzoic acid

생성물 1

HCID 11504326(2-Isopropoxy-5-methanesulfonyl-phenyl)-[4-(6-nitro-benzothiazol-2-yl)-piperazin-1-yl]-methanone

출처 및 근거

ORD 기록: ord-e1e436ead775478f99c61dff6addeb2d
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D

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