HRID693676

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

结构：CN1CCN(Cc2ccc3ncn(-c4nc(-c5cccc(Cl)c5)c(C(=O)O)s4)c3c2)CC1

HCID67435541

未命名化合物

HCID178484285

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(Cc2ccc3ncn(-c4nc(-c5cccc(Cl)c5)c(C(N)=O)s4)c3c2)CC1

HCID46834620

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-97da82b88bf34934a50d2ee390b49324
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH3:33][N:34]([C:35]([N:36]([CH3:37])[CH3:38])=[N+:39]1[c:40]2[c:41]([n:42][cH:43][cH:44][cH:45]2)[N:46]=[N:47]1)[CH3:48].[CH3:67][N:68]([CH3:69])[CH:70]=[O:71].[CH:58]([N:59]([CH:60]([CH3:61])[CH3:62])[CH2:63][CH3:64])([CH3:65])[CH3:66].[Cl-:56].[Cl:1][c:2]1[cH:3][c:4](-[c:8]2[n:9][c:10](-[n:16]3[cH:17][n:18][c:19]4[c:20]3[cH:21][c:22]([CH2:25][N:26]3[CH2:27][CH2:28][N:29]([CH3:32])[CH2:30][CH2:31]3)[cH:23][cH:24]4)[s:11][c:12]2[C:13](=[O:14])[OH:15])[cH:5][cH:6][cH:7]1.[F:49][P-:50]([F:51])([F:52])([F:53])([F:54])[F:55].[NH4+:57]>>[Cl:1][c:2]1[cH:3][c:4](-[c:8]2[n:9][c:10](-[n:16]3[cH:17][n:18][c:19]4[c:20]3[cH:21][c:22]([CH2:25][N:26]3[CH2:27][CH2:28][N:29]([CH3:32])[CH2:30][CH2:31]3)[cH:23][cH:24]4)[s:11][c:12]2[C:13](=[O:14])[NH2:34])[cH:5][cH:6][cH:7]1