HRID160960

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID15413

Methyl tert-butyl ether

C5H12O

结构：CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N=C(c3ccccc3)c3ccccc3)c2Cl)c(F)c1

HCID86659921

未命名化合物

PRODUCTS

生成物

结构：CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1

HCID24794418

BMS-777607

C25H19ClF2N4O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-31c96ce4355b495bbd39be3aa2b23e27
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

[C:55]([O:56][CH3:57])([CH3:58])([CH3:59])[CH3:60].[CH3:50][OH:51].[Cl:1][c:2]1[c:3]([N:36]=[C:37]([c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[c:44]2[cH:45][cH:46][cH:47][cH:48][cH:49]2)[n:4][cH:5][cH:6][c:7]1[O:8][c:9]1[c:10]([F:35])[cH:11][c:12]([NH:15][C:16](=[O:17])[c:18]2[c:19](=[O:34])[n:20](-[c:27]3[cH:28][cH:29][c:30]([F:33])[cH:31][cH:32]3)[cH:21][cH:22][c:23]2[O:24][CH2:25][CH3:26])[cH:13][cH:14]1.[ClH:52].[Na+:54].[OH-:53].[OH2:61]>>[Cl:1][c:2]1[c:3]([NH2:36])[n:4][cH:5][cH:6][c:7]1[O:8][c:9]1[c:10]([F:35])[cH:11][c:12]([NH:15][C:16](=[O:17])[c:18]2[c:19](=[O:34])[n:20](-[c:27]3[cH:28][cH:29][c:30]([F:33])[cH:31][cH:32]3)[cH:21][cH:22][c:23]2[O:24][CH2:25][CH3:26])[cH:13][cH:14]1