HRID124418

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID243

Benzoic acid

C7H6O2

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID4641409

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

C10H15N6O+

结构：Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)c1)cn2C1CCNCC1

HCID67219862

未命名化合物

PRODUCTS

生成物

结构：Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)c1)cn2C1CCN(C(=O)c2ccccc2)CC1

HCID67219876

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-27532a6441e04505835c20c143d018c8
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

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