HRID1144713

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7677

1-Piperazineethanol

C6H14N2O

HCID7972

4-Methylmorpholine

C5H11NO

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

结构：O=C(O)C1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1

HCID20855192

未命名化合物

HCID178418300

未命名化合物

PRODUCTS

生成物

结构：O=C(C1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1)N1CCN(CCO)CC1

HCID58450175

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-933d95e43cf84e7797dae22d073ff216
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH3:38][N:39]1[CH2:40][CH2:41][O:42][CH2:43][CH2:44]1.[CH3:55][N:56]([CH3:57])[CH2:58][CH2:59][CH2:60][N:61]=[C:62]=[N:63][CH2:64][CH3:65].[Cl:1][c:2]1[c:3]([CH2:4][NH:5][c:6]2[n:7][cH:8][c:9]3[c:10]([n:11]2)[cH:12][cH:13][n:14][c:15]3[N:16]2[CH2:17][CH2:18][CH:19]([C:22](=[O:23])[OH:24])[CH2:20][CH2:21]2)[cH:25][cH:26][cH:27][cH:28]1.[ClH:66].[N:29]1([CH2:35][CH2:36][OH:37])[CH2:30][CH2:31][NH:32][CH2:33][CH2:34]1.[O:67]=[CH:68][N:69]([CH3:70])[CH3:71].[OH2:72].[OH:45][c:46]1[c:47]2[n:48][n:49][nH:50][c:51]2[cH:52][cH:53][cH:54]1>>[Cl:1][c:2]1[c:3]([CH2:4][NH:5][c:6]2[n:7][cH:8][c:9]3[c:10]([n:11]2)[cH:12][cH:13][n:14][c:15]3[N:16]2[CH2:17][CH2:18][CH:19]([C:22](=[O:24])[N:32]3[CH2:31][CH2:30][N:29]([CH2:35][CH2:36][OH:37])[CH2:34][CH2:33]3)[CH2:20][CH2:21]2)[cH:25][cH:26][cH:27][cH:28]1