HRID2332121

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID4574913

未命名化合物

HCID45073240

tert-Butyl 2-(2-methylpropyl)piperazine-1-carboxylate

C13H26N2O2

结构：Brc1csc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncccc23)n1

HCID68107919

未命名化合物

PRODUCTS

生成物

结构：CC(C)CC1CN(c2csc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncccc34)n2)CCN1C(=O)OC(C)(C)C

HCID68107651

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a9b2f4e6d662401da94a2f1fbab3d406
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

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