HRID294705

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-

HCID776421

5-(Propan-2-yl)-1H-pyrazole-3-carboxylic acid

C7H10N2O2

HCID4641409

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

C10H15N6O+

结构：Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncc2nc(N)sc2n1

HCID86646090

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncc2nc(NC(=O)c3cc(C(C)C)[nH]n3)sc2n1

HCID59507053

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ce5801c1499f4829b1e96bdd2e4a5655
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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