HRID1128673

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(C)(C)OC(=O)NCCN(Cc1ccc(Cl)cc1)C(=O)N1CCNCC1

HCID67135341

未命名化合物

HCID72353503

未命名化合物

PRODUCTS

生成物

结构：CC1CCc2ncnc(N3CCN(C(=O)N(CCNC(=O)OC(C)(C)C)Cc4ccc(Cl)cc4)CC3)c21

HCID67134585

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-760bfda9df3d40d8b4b32f5da2edd130
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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