HRID134031

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID6342

Acetonitrile

C2H3N

HCID28179

Fluoride

F-

HCID75806

Phosphine, tricyclohexyl-

C18H33P

HCID104967

Cesium(1+)

Cs+

HCID105144

Palladium(2+)

Pd+2

HCID2740088

3-Bromothiophene-2-carbonitrile

C5H2BrNS

结构：OB(O)c1ccc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1

HCID58878031

未命名化合物

PRODUCTS

生成物

结构：N#Cc1sccc1-c1ccc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1

HCID58338577

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6e52389d3e68445ea198c22d41633b19
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

[Br:1][c:2]1[c:3]([C:7]#[N:8])[s:4][cH:5][cH:6]1.[CH3:61][CH2:62][OH:63].[CH3:73][C:74]#[N:75].[CH:9]1([P:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]2)[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]1.[ClH:30].[Cs+:29].[F-:28].[O-:65][C:66]([CH3:67])=[O:68].[O-:69][C:70]([CH3:71])=[O:72].[OH:31][c:32]1[cH:33][c:34]2[cH:35][cH:36][c:37]([B:58]([OH:59])[OH:60])[c:38]([O:42][c:43]3[cH:44][cH:45][c:46]([O:49][CH2:50][CH2:51][N:52]4[CH2:53][CH2:54][CH2:55][CH2:56][CH2:57]4)[cH:47][cH:48]3)[c:39]2[cH:40][cH:41]1.[Pd+2:64]>>[c:2]1(-[c:37]2[cH:36][cH:35][c:34]3[cH:33][c:32]([OH:31])[cH:41][cH:40][c:39]3[c:38]2[O:42][c:43]2[cH:44][cH:45][c:46]([O:49][CH2:50][CH2:51][N:52]3[CH2:53][CH2:54][CH2:55][CH2:56][CH2:57]3)[cH:47][cH:48]2)[c:3]([C:7]#[N:8])[s:4][cH:5][cH:6]1