HRID124543

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID9886

Hexafluorophosphate ion

F6P-

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

HCID2761108

6-Cyanonicotinic acid

C7H4N2O2

结构：CC1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1

HCID65449001

未命名化合物

PRODUCTS

生成物

结构：CC1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc(C#N)nc1

HCID72234644

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4572305b7d4244bc96f58c1de469e0d8
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:56](#[N:57])[c:58]1[cH:59][cH:60][c:61]([C:64](=[O:65])[OH:66])[cH:62][n:63]1.[CH3:1][CH:2]1[CH2:3][N:4]([S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][c:14]([C:17]([F:18])([F:19])[F:20])[cH:15][cH:16]2)[CH2:5][CH2:6][NH:7]1.[CH:67]([N:68]([CH2:69][CH3:70])[CH:71]([CH3:72])[CH3:73])([CH3:74])[CH3:75].[Cl:81][CH2:82][Cl:83].[O:76]=[CH:77][N:78]([CH3:79])[CH3:80].[OH2:31].[OH:21][n:22]1[c:23]2[c:24]([cH:25][cH:26][cH:27][cH:28]2)[n:29][n:30]1.[P-:32]([F:33])([F:34])([F:35])([F:36])([F:37])[F:38].[n:39]1([O:40][C:41]([N:42]([CH3:43])[CH3:44])=[N+:45]([CH3:46])[CH3:47])[c:48]2[cH:49][cH:50][cH:51][cH:52][c:53]2[n:54][n:55]1>>[CH3:1][CH:2]1[CH2:3][N:4]([S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][c:14]([C:17]([F:18])([F:19])[F:20])[cH:15][cH:16]2)[CH2:5][CH2:6][N:7]1[C:64]([c:61]1[cH:60][cH:59][c:58]([C:56]#[N:57])[n:63][cH:62]1)=[O:65]