HRID2147992

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1049

Pyridine

C5H5N

HCID5251

2,4-Hexadienoic acid

C6H8O2

HCID7972

4-Methylmorpholine

C5H11NO

HCID8028

Tetrahydrofuran

C4H8O

HCID62365

Isobutyl chloroformate

C5H9ClO2

结构：CN1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2N)CC1

HCID11190601

未命名化合物

PRODUCTS

生成物

结构：CC=CC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCC1CCN(C)CC1

HCID53702558

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-23ea3c9dc3634704957dbd12a8df6074
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:1]([CH:2]=[CH:3][CH:4]=[CH:5][CH3:6])(=[O:7])[OH:8].[CH3:17][N:18]1[CH2:19][CH2:20][O:21][CH2:22][CH2:23]1.[Cl:9][C:10]([O:11][CH2:12][CH:13]([CH3:14])[CH3:15])=[O:16].[NH2:24][c:25]1[cH:26][c:27]2[c:28]([NH:46][c:47]3[cH:48][c:49]([Br:53])[cH:50][cH:51][cH:52]3)[n:29][cH:30][n:31][c:32]2[cH:33][c:34]1[O:35][CH2:36][CH2:37][CH2:38][CH:39]1[CH2:40][CH2:41][N:42]([CH3:45])[CH2:43][CH2:44]1.[O:54]1[CH2:55][CH2:56][CH2:57][CH2:58]1.[cH:59]1[cH:60][cH:61][n:62][cH:63][cH:64]1>>[C:1]([CH:2]=[CH:3][CH:4]=[CH:5][CH3:6])(=[O:7])[NH:24][c:25]1[cH:26][c:27]2[c:28]([NH:46][c:47]3[cH:48][c:49]([Br:53])[cH:50][cH:51][cH:52]3)[n:29][cH:30][n:31][c:32]2[cH:33][c:34]1[O:35][CH2:36][CH2:37][CH2:38][CH:39]1[CH2:40][CH2:41][N:42]([CH3:45])[CH2:43][CH2:44]1