HRID2129838

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID520301

2,2,2-trifluoro-N-methylethanamine

C3H6F3N

HCID12769779

N-Ethyl-2,2,2-trifluoroethan-1-amine

C4H8F3N

结构：N#Cc1c(Cl)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1

HCID86643847

未命名化合物

PRODUCTS

生成物

结构：CCN(CC(F)(F)F)c1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N

HCID68763569

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-aa0a5d0f3e20443b946403e0e5ac0943
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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