HRID94251

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID23938

Palladium

结构：CC1(C)OB(c2cccc3cc(-c4nc(NCCN5CCNC5=O)ncc4F)sc23)OC1(C)C

HCID66673481

未命名化合物

HCID86640498

未命名化合物

PRODUCTS

生成物

结构：CC(NC(=O)OC(C)(C)C)c1cnc(Cl)cc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12

HCID86640497

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-09a4d32ccae0485f99bf3af92b3b9981
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]([CH3:9])[c:10]1[cH:11][n:12][c:13]([Cl:17])[cH:14][c:15]1[I:16])=[O:18].[CH3:58][C:59]#[N:60].[F:19][c:20]1[c:21](-[c:35]2[cH:36][c:37]3[c:38]([s:39]2)[c:40]([B:44]2[O:45][C:46]([CH3:47])([CH3:48])[C:49]([CH3:50])([CH3:51])[O:52]2)[cH:41][cH:42][cH:43]3)[n:22][c:23]([NH:26][CH2:27][CH2:28][N:29]2[C:30](=[O:34])[NH:31][CH2:32][CH2:33]2)[n:24][cH:25]1.[Na+:57].[O-:53][C:54]([OH:55])=[O:56].[OH2:61].[Pd:62]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]([CH3:9])[c:10]1[cH:11][n:12][c:13]([Cl:17])[cH:14][c:15]1-[c:40]1[c:38]2[c:37]([cH:36][c:35](-[c:21]3[c:20]([F:19])[cH:25][n:24][c:23]([NH:26][CH2:27][CH2:28][N:29]4[C:30](=[O:34])[NH:31][CH2:32][CH2:33]4)[n:22]3)[s:39]2)[cH:43][cH:42][cH:41]1)=[O:18]