HRID106320

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID6342

Acetonitrile

C2H3N

HCID16028

Tetrabutylammonium

C16H36N+

HCID20652

Ethanamine, 2-chloro-N-methyl-

C3H8ClN

HCID61778

Bisulfate anion

HO4S-

结构：Fc1ccc(-c2nccnc2N2CCN(Cc3cn[nH]c3)CC2)cc1

HCID59321743

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

2 次

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

HCID59321877

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b83f6bccdd074730860bbf14af7e5912
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

[CH2:44]([N+:45]([CH2:46][CH2:47][CH2:48][CH3:49])([CH2:50][CH2:51][CH2:52][CH3:53])[CH2:54][CH2:55][CH2:56][CH3:57])[CH2:58][CH2:59][CH3:60].[CH3:36][C:37]#[N:38].[CH3:61][OH:62].[Cl-:34].[Cl:29][CH2:30][CH2:31][NH:32][CH3:33].[ClH:28].[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][nH:24][cH:25]4)[CH2:18][CH2:19]3)[n:10][cH:11][cH:12][n:13]2)[cH:6][cH:7]1.[NH4+:35].[Na+:27].[OH-:26].[S:39](=[O:40])(=[O:41])([OH:42])[O-:43]>>[ClH:28].[ClH:29].[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]([CH2:30][CH2:31][NH:32][CH3:33])[n:24][cH:25]4)[CH2:18][CH2:19]3)[n:10][cH:11][cH:12][n:13]2)[cH:6][cH:7]1