HRID1131456

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID243

Benzoic acid

C7H6O2

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID76257

Diethylphosphorocyanidate

C5H10NO3P

HCID408343

Diethyl 2-aminopentanedioate

C9H17NO4

结构：Cc1nc2ccc3ccc(COc4ccc(C(=O)O)cc4)cc3c2c(=O)[nH]1

HCID135838120

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCC(NC(=O)c1ccc(OCc2ccc3ccc4nc(C)[nH]c(=O)c4c3c2)cc1)C(=O)OCC

HCID178471655

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-432b1e624c40468d95b362c2d73dbdc5
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

[C:43]([P:44](=[O:45])([O:46][CH2:47][CH3:48])[O:49][CH2:50][CH3:51])#[N:52].[CH2:29]([CH3:30])[O:31][C:32]([CH:33]([NH2:34])[CH2:35][CH2:36][C:37](=[O:38])[O:39][CH2:40][CH3:41])=[O:42].[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]3[c:8]([c:9]2[c:10](=[O:12])[nH:11]1)[cH:13][c:14]([CH2:17][O:18][c:19]1[cH:20][cH:21][c:22]([C:23](=[O:24])[OH:25])[cH:26][cH:27]1)[cH:15][cH:16]3.[CH3:53][CH2:54][N:55]([CH2:56][CH3:57])[CH2:58][CH3:59].[ClH:28].[O:69]=[CH:70][N:71]([CH3:72])[CH3:73].[OH:60][C:61]([c:62]1[cH:63][cH:64][cH:65][cH:66][cH:67]1)=[O:68]>>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]3[c:8]([c:9]2[c:10](=[O:12])[nH:11]1)[cH:13][c:14]([CH2:17][O:18][c:19]1[cH:20][cH:21][c:22]([C:23](=[O:24])[NH:34][CH:33]([C:32]([O:31][CH2:29][CH3:30])=[O:42])[CH2:35][CH2:36][C:37](=[O:38])[O:39][CH2:40][CH3:41])[cH:26][cH:27]1)[cH:15][cH:16]3