HRID136560

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1049

Pyridine

C5H5N

HCID9886

Hexafluorophosphate ion

F6P-

HCID4641409

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

C10H15N6O+

HCID57149538

3-(2-Cyanopropan-2-yl)benzoic acid

C11H11NO2

结构：CC(=O)Nc1nc2cnc(N(c3cccc(N)c3)C3CC3)nc2s1

HCID86646086

未命名化合物

PRODUCTS

生成物

结构：CC(=O)Nc1nc2cnc(N(c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)C3CC3)nc2s1

HCID59506990

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-13d7872d9ac641e69ac0e9b96aa6feac
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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