HRID106425

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7972

4-Methylmorpholine

C5H11NO

HCID8028

Tetrahydrofuran

C4H8O

HCID62365

Isobutyl chloroformate

C5H9ClO2

HCID69475

2-Propynoic acid, 3-phenyl-

C9H6O2

结构：Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1

HCID57386059

未命名化合物

PRODUCTS

生成物

结构：O=C(C#Cc1ccccc1)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1

HCID57505767

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cd349424d9b14053af5321018a4f119b
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

[C:12]([Cl:13])(=[O:14])[O:15][CH2:16][CH:17]([CH3:18])[CH3:19].[CH3:20][N:21]1[CH2:22][CH2:23][O:24][CH2:25][CH2:26]1.[CH3:55][N:56]([CH3:57])[CH:58]=[O:59].[NH2:27][c:28]1[cH:29][c:30]([O:31][c:32]2[cH:33][cH:34][c:35]3[n:36]([n:37]2)[cH:38][c:39]([NH:41][C:42](=[O:43])[CH:44]2[CH2:45][CH2:46]2)[n:40]3)[cH:47][cH:48][cH:49]1.[O:50]1[CH2:51][CH2:52][CH2:53][CH2:54]1.[OH2:60].[c:1]1([C:7]#[C:8][C:9](=[O:10])[OH:11])[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1([C:7]#[C:8][C:9](=[O:11])[NH:27][c:28]2[cH:29][c:30]([O:31][c:32]3[cH:33][cH:34][c:35]4[n:36]([n:37]3)[cH:38][c:39]([NH:41][C:42](=[O:43])[CH:44]3[CH2:45][CH2:46]3)[n:40]4)[cH:47][cH:48][cH:49]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1