HRID1219747

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID14057

Butanoic acid, 3,3-dimethyl-

C6H12O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

结构：Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(-c2nnc(CN)o2)cc1

HCID9997891

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(-c2nnc(CNC(=O)CC(C)(C)C)o2)cc1

HCID10003708

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5736774ce2a74d8ab62e728da348cc8e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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