HRID313471

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

2 次

HCID6212

Chloroform

CHCl3

HCID6344

Dichloromethane

CH2Cl2

HCID81531

Diisopropylethylamine

C8H19N

HCID2724942

未命名化合物

HCID2783196

1-(3,5-Difluorophenyl)ethylamine

C8H9F2N

结构：O=Cc1cnc2cc3c(cc2c1)CC1(C3)C(=O)Nc2ncccc21

HCID59594349

未命名化合物

PRODUCTS

生成物

结构：CC(NCc1cnc2cc3c(cc2c1)CC1(C3)C(=O)Nc2ncccc21)c1cc(F)cc(F)c1

HCID178463740

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ec7e2a697c9e41e29be228aee7f0a0f0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:25]([OH:26])(=[O:27])[CH3:28].[C:50]([O:51][BH-:52]([O:53][C:54](=[O:55])[CH3:56])[O:57][C:58](=[O:59])[CH3:60])(=[O:61])[CH3:62].[C:71](=[O:72])([OH:73])[O-:74].[CH:41]([N:42]([CH2:43][CH3:44])[CH:45]([CH3:46])[CH3:47])([CH3:48])[CH3:49].[CH:64]([Cl:65])([Cl:66])[Cl:67].[Cl:68][CH2:69][Cl:70].[ClH:29].[F:30][c:31]1[cH:32][c:33]([CH:38]([CH3:39])[NH2:40])[cH:34][c:35]([F:37])[cH:36]1.[Na+:63].[Na+:75].[O:1]=[C:2]1[NH:3][c:4]2[n:5][cH:6][cH:7][cH:8][c:9]2[C:10]12[CH2:11][c:12]1[c:13]([cH:14][c:15]3[cH:16][c:17]([CH:22]=[O:23])[cH:18][n:19][c:20]3[cH:21]1)[CH2:24]2>>[O:1]=[C:2]1[NH:3][c:4]2[n:5][cH:6][cH:7][cH:8][c:9]2[C:10]12[CH2:11][c:12]1[c:13]([cH:14][c:15]3[cH:16][c:17]([CH2:22][NH:40][CH:38]([c:33]4[cH:32][c:31]([F:30])[cH:36][c:35]([F:37])[cH:34]4)[CH3:39])[cH:18][n:19][c:20]3[cH:21]1)[CH2:24]2