HRID85804

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID70696

Trimethylsilyl isocyanate

C4H9NOSi

结构：O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3Cl)cc12

HCID68856919

未命名化合物

PRODUCTS

生成物

结构：NC(=O)N1CCC(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1

HCID68858861

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-501a7404b30d4ce69037a7d56f70d567
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

[CH3:1][Si:2]([CH3:3])([CH3:4])[N:5]=[C:6]=[O:7].[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH3:50].[CH:8]1([NH:11][C:12](=[O:13])[c:14]2[cH:15][cH:16][cH:17][c:18]3[s:19][c:20](-[c:23]4[n:24][c:25]([NH:30][CH2:31][CH2:32][CH2:33][CH:34]5[CH2:35][CH2:36][NH:37][CH2:38][CH2:39]5)[n:26][cH:27][c:28]4[Cl:29])[cH:21][c:22]23)[CH2:9][CH2:10]1.[O:40]=[CH:41][N:42]([CH3:43])[CH3:44]>>[NH2:5][C:6](=[O:7])[N:37]1[CH2:36][CH2:35][CH:34]([CH2:33][CH2:32][CH2:31][NH:30][c:25]2[n:24][c:23](-[c:20]3[s:19][c:18]4[cH:17][cH:16][cH:15][c:14]([C:12]([NH:11][CH:8]5[CH2:9][CH2:10]5)=[O:13])[c:22]4[cH:21]3)[c:28]([Cl:29])[cH:27][n:26]2)[CH2:39][CH2:38]1