HRID2319437

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6367

Acetyl chloride

C2H3ClO

HCID8028

Tetrahydrofuran

C4H8O

HCID81531

Diisopropylethylamine

C8H19N

结构：Fc1ccc(-n2ncnc2-c2cc3c(s2)-c2nc(N4CC5CC4CN5)ccc2OCC3)c(F)c1

HCID58203970

未命名化合物

PRODUCTS

生成物

结构：CC(=O)N1CC2CC1CN2c1ccc2c(n1)-c1sc(-c3ncnn3-c3ccc(F)cc3F)cc1CCO2

HCID58204141

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d01368b46b9643b6bbdbe81a0672d836
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

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