HRID121288

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID243

Benzoic acid

C7H6O2

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID160435

Methanediimine

CH2N2

结构：NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1

HCID25168243

未命名化合物

PRODUCTS

生成物

结构：O=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1

HCID25168376

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6c43eeedb2a8452ab7a2460d5631fb8e
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

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