HRID1128699

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID1031

1-Propanol

C3H8O

HCID1140

Toluene

C7H8

HCID11776

Triphenylphosphine

C18H15P

HCID19660

Carbonate

CO3-2

HCID105144

Palladium(2+)

Pd+2

HCID285645

4-Fluorophenylboronic acid

C6H6BFO2

结构：CCOCc1nc2c(N)nc3cc(Br)cnc3c2n1CC1(O)CCCC1

HCID58970702

未命名化合物

PRODUCTS

生成物

结构：CCOCc1nc2c(N)nc3cc(-c4ccc(F)cc4)cnc3c2n1CC1(O)CCCC1

HCID58970693

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c6168082342b4eeaa016d4aeb75c904f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:57]([OH:58])[CH2:59][CH3:60].[CH3:61][c:62]1[cH:63][cH:64][cH:65][cH:66][cH:67]1.[F:27][c:28]1[cH:29][cH:30][c:31]([B:34]([OH:35])[OH:36])[cH:32][cH:33]1.[NH2:1][c:2]1[n:3][c:4]2[cH:5][c:6]([Br:26])[cH:7][n:8][c:9]2[c:10]2[c:11]1[n:12][c:13]([CH2:22][O:23][CH2:24][CH3:25])[n:14]2[CH2:15][C:16]1([OH:21])[CH2:17][CH2:18][CH2:19][CH2:20]1.[Na+:68].[Na+:69].[O-:70][C:71](=[O:72])[O-:73].[O-:75][C:76]([CH3:77])=[O:78].[O-:79][C:80]([CH3:81])=[O:82].[OH2:56].[Pd+2:74].[c:37]1([P:38]([c:39]2[cH:40][cH:41][cH:42][cH:43][cH:44]2)[c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)[cH:51][cH:52][cH:53][cH:54][cH:55]1>>[NH2:1][c:2]1[n:3][c:4]2[cH:5][c:6](-[c:31]3[cH:30][cH:29][c:28]([F:27])[cH:33][cH:32]3)[cH:7][n:8][c:9]2[c:10]2[c:11]1[n:12][c:13]([CH2:22][O:23][CH2:24][CH3:25])[n:14]2[CH2:15][C:16]1([OH:21])[CH2:17][CH2:18][CH2:19][CH2:20]1