HRID1137162

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID31297

Methanesulfonyl chloride

CH3ClO2S

结构：CNCCn1cc(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)cn1

HCID59321877

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：CN(CCn1cc(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)cn1)S(C)(=O)=O

HCID59322025

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ad347c5efcac4fca8e4d085dc12b56a0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:47](=[O:48])([OH:49])[O-:50].[CH3:30][CH2:31][N:32]([CH2:33][CH3:34])[CH2:35][CH3:36].[CH3:37][S:38]([Cl:39])(=[O:40])=[O:41].[CH3:52][OH:53].[Cl-:42].[Cl:44][CH2:45][Cl:46].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[c:9]([N:14]3[CH2:15][CH2:16][N:17]([CH2:20][c:21]4[cH:22][n:23][n:24]([CH2:26][CH2:27][NH:28][CH3:29])[cH:25]4)[CH2:18][CH2:19]3)[n:10][cH:11][cH:12][n:13]2)[cH:6][cH:7]1.[NH4+:43].[Na+:51]>>[ClH:39].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[c:9]([N:14]3[CH2:15][CH2:16][N:17]([CH2:20][c:21]4[cH:22][n:23][n:24]([CH2:26][CH2:27][N:28]([CH3:29])[S:38]([CH3:37])(=[O:40])=[O:41])[cH:25]4)[CH2:18][CH2:19]3)[n:10][cH:11][cH:12][n:13]2)[cH:6][cH:7]1