HRID300565

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID10901

Aminoacetonitrile

C2H4N2

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

结构：CS(=O)(=O)c1ccc(-c2ccc(C(NC(CCC(F)(F)F)C(=O)O)C(F)(F)F)cc2)cc1

HCID178504670

未命名化合物

PRODUCTS

生成物

结构：CS(=O)(=O)c1ccc(-c2ccc(C(NC(CCC(F)(F)F)C(=O)NCC#N)C(F)(F)F)cc2)cc1

HCID178504669

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-80b132c3e4e74bf6955ff015cec7b73d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:77][CH2:78][O:79][C:80](=[O:81])[CH3:82].[CH:62]([N:63]([CH:64]([CH3:65])[CH3:66])[CH2:67][CH3:68])([CH3:69])[CH3:70].[ClH:33].[F:1][C:2]([CH2:3][CH2:4][CH:5]([C:6](=[O:7])[OH:8])[NH:9][CH:10]([C:11]([F:12])([F:13])[F:14])[c:15]1[cH:16][cH:17][c:18](-[c:21]2[cH:22][cH:23][c:24]([S:27](=[O:28])(=[O:29])[CH3:30])[cH:25][cH:26]2)[cH:19][cH:20]1)([F:31])[F:32].[NH2:34][CH2:35][C:36]#[N:37].[O:71]=[CH:72][N:73]([CH3:74])[CH3:75].[OH2:76].[P-:38]([F:39])([F:40])([F:41])([F:42])([F:43])[F:44].[n:45]1([O:46][C:47]([N:48]([CH3:49])[CH3:50])=[N+:51]([CH3:52])[CH3:53])[c:54]2[n:55][cH:56][cH:57][cH:58][c:59]2[n:60][n:61]1>>[F:1][C:2]([CH2:3][CH2:4][CH:5]([C:6](=[O:7])[NH:34][CH2:35][C:36]#[N:37])[NH:9][CH:10]([C:11]([F:12])([F:13])[F:14])[c:15]1[cH:16][cH:17][c:18](-[c:21]2[cH:22][cH:23][c:24]([S:27](=[O:28])(=[O:29])[CH3:30])[cH:25][cH:26]2)[cH:19][cH:20]1)([F:31])[F:32]