HRID95663

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID962

Water

H2O

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

结构：COc1cc2c(CCl)nn(Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c2cc1OC

HCID15428639

未命名化合物

HCID178418250

未命名化合物

PRODUCTS

生成物

结构：COc1cc2c(CC#N)nn(Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c2cc1OC

HCID15428640

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-af01cedb0cd948c68efff54a30c9aab5
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:51]([O:52][CH2:53][CH3:54])(=[O:55])[CH3:56].[CH3:45][CH2:46][CH2:47][CH2:48][CH2:49][CH3:50].[CH3:58][S:59](=[O:60])[CH3:61].[Cl:1][CH2:2][c:3]1[n:4][n:5]([CH2:16][c:17]2[n:18][cH:19][n:20]([C:22]([c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)([c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[c:35]3[cH:36][cH:37][cH:38][cH:39][cH:40]3)[cH:21]2)[c:6]2[cH:7][c:8]([O:14][CH3:15])[c:9]([O:12][CH3:13])[cH:10][c:11]12.[K:41][O:42][C:43]#[N:44].[OH2:57]>>[CH2:2]([c:3]1[n:4][n:5]([CH2:16][c:17]2[n:18][cH:19][n:20]([C:22]([c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)([c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[c:35]3[cH:36][cH:37][cH:38][cH:39][cH:40]3)[cH:21]2)[c:6]2[cH:7][c:8]([O:14][CH3:15])[c:9]([O:12][CH3:13])[cH:10][c:11]12)[C:43]#[N:44]