Ethanol → 3-(1,1-Dimethyl-propylamino)-4-[(5-nitro-benzofuran-2-ylmethyl)-amino]-cyclobut-3-ene-1,2-dione

반응식

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

참가 물질

반응물 3

HCID 702Ethanol

HCID 689862-Butanamine, 2-methyl-

HCID 543274963-Butoxy-4-[(5-nitro-benzofuran-2-ylmethyl)amino]-cyclobut-3-ene-1,2-dione

생성물 1

HCID 539130473-(1,1-Dimethyl-propylamino)-4-[(5-nitro-benzofuran-2-ylmethyl)-amino]-cyclobut-3-ene-1,2-dione

출처 및 근거

ORD 기록: ord-8c77d9851c49476886558d2c8b6111c7
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D

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