HRID145396

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID15879

3-Chlorophenylacetic acid

C8H7ClO2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：NC(Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1

HCID66705334

未命名化合物

PRODUCTS

生成物

结构：O=C(Cc1cccc(Cl)c1)NC(Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1

HCID72292965

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3d6a6d07abb44c9a9dae7211b9ffd43a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:44][N:45]([CH3:46])[CH2:47][CH2:48][CH2:49][N:50]=[C:51]=[N:52][CH2:53][CH3:54].[CH3:55][CH2:56][N:57]([CH2:58][CH3:59])[CH2:60][CH3:61].[Cl:23][c:24]1[cH:25][c:26]([CH2:30][C:31](=[O:32])[OH:33])[cH:27][cH:28][cH:29]1.[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH2:10][CH:11]([c:12]2[n:13][c:14](-[c:17]3[s:18][cH:19][cH:20][cH:21]3)[s:15][cH:16]2)[NH2:22])[cH:8][cH:9]1.[O:62]=[CH:63][N:64]([CH3:65])[CH3:66].[OH2:67].[OH:34][n:35]1[c:36]2[cH:37][cH:38][cH:39][cH:40][c:41]2[n:42][n:43]1>>[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH2:10][CH:11]([c:12]2[n:13][c:14](-[c:17]3[s:18][cH:19][cH:20][cH:21]3)[s:15][cH:16]2)[NH:22][C:31]([CH2:30][c:26]2[cH:25][c:24]([Cl:23])[cH:29][cH:28][cH:27]2)=[O:32])[cH:8][cH:9]1