HRID143290

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID962

Water

H2O

HCID6386

tert-Butyl alcohol

C4H10O

HCID8028

Tetrahydrofuran

C4H8O

HCID593813

2,4,5-Trifluorobenzonitrile

C7H2F3N

HCID4574913

未命名化合物

结构：OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1

HCID59556321

未命名化合物

PRODUCTS

生成物

结构：N#Cc1cc(F)c(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)CC2)cc1F

HCID59594747

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-239ea055dd404ae087b288677fccf0f0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:29][C:30]([CH3:31])([O-:32])[CH3:33].[CH3:52][C:53]([OH:54])([CH3:55])[CH3:56].[F:1][C:2]([c:3]1[cH:4][cH:5][c:6](-[c:9]2[s:10][c:11]([CH2:25][OH: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].[F:35][c:36]1[c:37]([C:38]#[N:39])[cH:40][c:41]([F:45])[c:42]([F:44])[cH:43]1.[K+:34].[O:47]1[CH2:48][CH2:49][CH2:50][CH2:51]1.[OH2:46]>>[F:1][C:2]([c:3]1[cH:4][cH:5][c:6](-[c:9]2[s:10][c:11]([CH2:25][O:26][c:42]3[c:41]([F:45])[cH:40][c:37]([C:38]#[N:39])[c:36]([F:35])[cH:43]3)[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]