HRID179842

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID23925

Iron

HCID2736299

1,3-Dimethyl-1H-pyrazole-5-carbonyl chloride

C6H7ClN2O

结构：O=C(Nc1nc2ccc(Oc3cc(F)cc([N+](=O)[O-])c3)cn2n1)C1CC1

HCID57749369

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C(=O)Nc2cc(F)cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n(C)n1

HCID57749191

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9c06f710551a4dabb4f06e4e91b66bc5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:41](=[O:42])([O-:43])[OH:44].[CH3:28][CH2:29][OH:30].[CH3:31][n:32]1[n:33][c:34]([CH3:40])[cH:35][c:36]1[C:37](=[O:38])[Cl:39].[ClH:27].[F:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]3[n:10]([cH:11]2)[n:12][c:13]([NH:15][C:16](=[O:17])[CH:18]2[CH2:19][CH2:20]2)[n:14]3)[cH:21][c:22]([N+:24]([O-:25])=[O:26])[cH:23]1.[Fe:46].[Na+:45].[OH2:47]>>[F:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]3[n:10]([cH:11]2)[n:12][c:13]([NH:15][C:16](=[O:17])[CH:18]2[CH2:19][CH2:20]2)[n:14]3)[cH:21][c:22]([NH:24][C:37]([c:36]2[n:32]([CH3:31])[n:33][c:34]([CH3:40])[cH:35]2)=[O:38])[cH:23]1