HRID1233263

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID90027

2,2,2-Trifluoroethyl trichloromethanesulphonate

C3H2Cl3F3O3S

HCID166653

Hydride

H-

结构：COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N

HCID54674461

Vericiguat

C19H16F2N8O2

PRODUCTS

生成物

结构：COC(=O)N(CC(F)(F)F)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N

HCID54754870

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ddf97580f76a40ce80305f40cb5d3126
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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