HRID287822

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID4205685

Cyanomethyl formate

C3H3NO2

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

HCID68856919

未命名化合物

PRODUCTS

生成物

结构：O=CN1CCC(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1

HCID86625375

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-72a51c6b412a42e199dc312e6f285fb0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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