HRID101701

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

HCID8857

Ethyl acetate

C4H8O2

HCID23925

Iron

结构：CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc([N+](=O)[O-])cc3)c(CN(C)Cc3ccccc3)c2c1=O

HCID15550464

未命名化合物

PRODUCTS

生成物

结构：CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(N)cc3)c(CN(C)Cc3ccccc3)c2c1=O

HCID11541476

2-(4-aminophenyl)-3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-4,7-dihydro-5-isobutyryl-4-oxothieno[2,3-b]pyridine

C33H31F2N3O2S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c44c05d8770f4c79a24d943cf0885a27
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

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