HRID309218

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6212

Chloroform

CHCl3

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID143452

tert-Butyl piperazine-1-carboxylate

C9H18N2O2

HCID2736313

3-Bromo-2-fluorobenzoic acid

C7H4BrFO2

HCID178418300

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Br)c2F)CC1

HCID57562603

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-016e70fb79874f33b232a9c21eef63fe
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

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