HRID2344147

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID13139

Diethyl phosphorochloridate

C4H10ClO3P

HCID4574913

未命名化合物

结构：Cc1ccc(S(=O)(=O)n2cc(-c3nc(O)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1

HCID178427354

未命名化合物

PRODUCTS

生成物

结构：CCOP(=O)(OCC)Oc1ncc(C#N)c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(C(F)(F)F)cc23)n1

HCID59414344

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-34e04f1a506c4601b5acf3bda5b3b9ed
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH2:39]([CH3:40])[O:41][P:42](=[O:43])([O:44][CH2:45][CH3:46])[Cl:47].[CH2:54]1[O:55][CH2:56][CH2:57][CH2:58]1.[CH3:33][C:34]([CH3:35])([O-:36])[CH3:37].[CH3:59][CH2:60][O:61][C:62](=[O:63])[CH3:64].[K+:38].[Na+:53].[O-:49][C:50]([OH:51])=[O:52].[OH2:48].[OH:1][c:2]1[n:3][cH:4][c:5]([C:31]#[N:32])[c:6](-[c:8]2[cH:9][n:10]([S:21](=[O:22])(=[O:23])[c:24]3[cH:25][cH:26][c:27]([CH3:28])[cH:29][cH:30]3)[c:11]3[n:12][cH:13][c:14]([C:17]([F:18])([F:19])[F:20])[cH:15][c:16]23)[n:7]1>>[O:1]([c:2]1[n:3][cH:4][c:5]([C:31]#[N:32])[c:6](-[c:8]2[cH:9][n:10]([S:21](=[O:22])(=[O:23])[c:24]3[cH:25][cH:26][c:27]([CH3:28])[cH:29][cH:30]3)[c:11]3[n:12][cH:13][c:14]([C:17]([F:18])([F:19])[F:20])[cH:15][c:16]23)[n:7]1)[P:42]([O:41][CH2:39][CH3:40])(=[O:43])[O:44][CH2:45][CH3:46]