HRID302293

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID813

Potassium cation

K+

HCID1003

Dihydrogen phosphate

H2O4P-

HCID8028

Tetrahydrofuran

C4H8O

HCID15413

Methyl tert-butyl ether

C5H12O

结构：O=Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1

HCID59556319

未命名化合物

HCID178461628

未命名化合物

PRODUCTS

生成物

结构：CCC(O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1

HCID59556330

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e1fa76c0275f4adabc8c5973d9ee94a5
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

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