HRID288317

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

结构：CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(Cl)nc32)CC1

HCID44604827

未命名化合物

HCID53488101

2-(Difluoromethyl)-4-methoxy-1H-benzimidazole

C9H8F2N2O

PRODUCTS

生成物

结构：COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2n1

HCID66698291

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-093bf12f51b44d3f88a811b6bc7d3060
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

[CH3:53][CH2:54][O:55][C:56]([CH3:57])=[O:58].[CH3:59][S:60]([CH3:61])=[O:62].[Cl:15][c:16]1[n:17][c:18]([N:38]2[CH2:39][CH2:40][O:41][CH2:42][CH2:43]2)[c:19]2[c:20]([n:21]1)[n:22]([CH:25]1[CH2:26][CH2:27][N:28]([C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[CH2:29][CH2:30]1)[n:23][cH:24]2.[Cl:50][CH2:51][Cl:52].[F:1][CH:2]([c:3]1[n:4][c:5]2[c:6]([nH:7]1)[cH:8][cH:9][cH:10][c:11]2[O:12][CH3:13])[F:14].[K+:44].[K+:45].[O-:46][C:47]([O-:48])=[O:49].[OH2:63]>>[F:1][CH:2]([c:3]1[n:4][c:5]2[c:6]([n:7]1-[c:16]1[n:17][c:18]([N:38]3[CH2:39][CH2:40][O:41][CH2:42][CH2:43]3)[c:19]3[c:20]([n:21]1)[n:22]([CH:25]1[CH2:26][CH2:27][N:28]([C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[CH2:29][CH2:30]1)[n:23][cH:24]3)[cH:8][cH:9][cH:10][c:11]2[O:12][CH3:13])[F:14]