HRID2349716

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID263

1-Butanol

C4H10O

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6212

Chloroform

CHCl3

HCID27946

1-Pyrrolidinamine

C4H10N2

HCID81531

Diisopropylethylamine

C8H19N

结构：CN(C)C(=O)C1CCN(c2nc(Cl)nc3cc(F)ccc23)CC1

HCID57970126

未命名化合物

HCID67444238

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：CN(C)C(=O)C1CCN(c2nc(NC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc3cc(F)ccc23)CC1

HCID178484476

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5677a82a38d248d1a910e8f421177493
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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