HRID296697

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID11776

Triphenylphosphine

C18H15P

4 次

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

HCID28486

Lithium ion

Li+

HCID78412

Phenyl dihydrogen orthoborate

C6H7BO3

结构：COCN(c1nc(-c2cccc(Br)c2)cs1)S(=O)(=O)c1ccc(C)cc1

HCID21845556

未命名化合物

PRODUCTS

生成物

结构：COCN(c1nc(-c2cccc(-c3ccccc3)c2)cs1)S(=O)(=O)c1ccc(C)cc1

HCID21845572

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-795382e1785045ab9eca16ed08fd860f
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:1][c:2]1[cH:3][c:4](-[c:8]2[n:9][c:10]([N:13]([S:14](=[O:15])(=[O:16])[c:17]3[cH:18][cH:19][c:20]([CH3:23])[cH:21][cH:22]3)[CH2:24][O:25][CH3:26])[s:11][cH:12]2)[cH:5][cH:6][cH:7]1.[C:39](=[O:40])([O-:41])[O-:42].[CH3:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1.[Cl-:28].[K+:43].[K+:44].[Li+:27].[OH2:129].[Pd:52].[c:110]1([P:111]([c:112]2[cH:113][cH:114][cH:115][cH:116][cH:117]2)[c:118]2[cH:119][cH:120][cH:121][cH:122][cH:123]2)[cH:124][cH:125][cH:126][cH:127][cH:128]1.[c:29]1([O:35][B:36]([OH:37])[OH:38])[cH:30][cH:31][cH:32][cH:33][cH:34]1.[c:53]1([P:54]([c:55]2[cH:56][cH:57][cH:58][cH:59][cH:60]2)[c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[cH:67][cH:68][cH:69][cH:70][cH:71]1.[c:72]1([P:73]([c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)[c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[cH:86][cH:87][cH:88][cH:89][cH:90]1.[c:91]1([P:92]([c:93]2[cH:94][cH:95][cH:96][cH:97][cH:98]2)[c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)[cH:105][cH:106][cH:107][cH:108][cH:109]1>>[c:2]1(-[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:3][c:4](-[c:8]2[n:9][c:10]([N:13]([S:14](=[O:15])(=[O:16])[c:17]3[cH:18][cH:19][c:20]([CH3:23])[cH:21][cH:22]3)[CH2:24][O:25][CH3:26])[s:11][cH:12]2)[cH:5][cH:6][cH:7]1