HRID99996

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID962

Water

H2O

HCID7972

4-Methylmorpholine

C5H11NO

HCID8028

Tetrahydrofuran

C4H8O

HCID62493

2,2-Dimethylpropanoyl chloride

C5H9ClO

结构：O=C(Nc1c(Cl)cccc1CO)c1cnc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)s1

HCID25022845

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)C(=O)OCc1cccc(Cl)c1NC(=O)c1cnc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)s1

HCID25022846

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c0fdf0e91c004277a4258956fdc10e51
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH2:54]1[O:55][CH2:56][CH2:57][CH2:58]1.[CH3:38][N:39]1[CH2:40][CH2:41][O:42][CH2:43][CH2:44]1.[CH3:45][C:46]([C:47](=[O:48])[Cl:49])([CH3:50])[CH3:51].[Cl-:52].[Cl:1][c:2]1[c:3]([NH:10][C:11](=[O:12])[c:13]2[cH:14][n:15][c:16]([NH:18][C:19]([c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)([c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[s:17]2)[c:4]([CH2:8][OH:9])[cH:5][cH:6][cH:7]1.[NH4+:53].[OH2:59]>>[Cl:1][c:2]1[c:3]([NH:10][C:11](=[O:12])[c:13]2[cH:14][n:15][c:16]([NH:18][C:19]([c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)([c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[s:17]2)[c:4]([CH2:8][O:9][C:47]([C:46]([CH3:45])([CH3:50])[CH3:51])=[O:48])[cH:5][cH:6][cH:7]1