HRID682854

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8028

Tetrahydrofuran

C4H8O

HCID67184

1-Bromopyrrolidine-2,5-dione

C4H4BrNO2

HCID2734378

3-Pyridinylboronic acid

C5H6BNO2

结构：Cc1ccsc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1

HCID59334278

未命名化合物

结构：Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1

HCID178479802

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(-c2cccnc2)sc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1

HCID25147504

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8d1ea5e2a8824935a5f2cfcca82a7c97
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH2:46]1[O:47][CH2:48][CH2:49][CH2:50]1.[CH3:100][CH2:101][OH:102].[CH3:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1.[F:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[cH:8][cH:9][c:10](-[c:13]3[s:14][cH:15][cH:16][c:17]3[CH3:18])[cH:11][cH:12]2)[c:19]([F:23])[cH:20][cH:21][cH:22]1.[Na+:45].[O-:41][C:42]([OH:43])=[O:44].[O:24]=[C:25]1[N:26]([Br:27])[C:28](=[O:29])[CH2:30][CH2:31]1.[OH2:92].[c:51]1([PH:52]([Pd:53]([Cl:54])([Cl:55])[PH:56]([c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)([c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)([c:75]2[cH:76][cH:77][cH:78][cH:79][cH:80]2)[c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)[cH:87][cH:88][cH:89][cH:90][cH:91]1.[n:32]1[cH:33][c:34]([B:38]([OH:39])[OH:40])[cH:35][cH:36][cH:37]1>>[F:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[cH:8][cH:9][c:10](-[c:13]3[s:14][c:15](-[c:34]4[cH:33][n:32][cH:37][cH:36][cH:35]4)[cH:16][c:17]3[CH3:18])[cH:11][cH:12]2)[c:19]([F:23])[cH:20][cH:21][cH:22]1