HRID667548

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID4641409

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

C10H15N6O+

结构：Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)ccc1Cl

HCID57384284

未命名化合物

HCID68417746

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C#N)Oc1cccc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)ccc2Cl)c1Cl

HCID59507025

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b9d2e7ee5b594e1fae3e4ce6a7cd609d
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

[CH3:65][CH2:66][O:67][C:68](=[O:69])[CH3:70].[Cl:25][c:26]1[c:27]([C:28](=[O:29])[OH:30])[cH:31][cH:32][cH:33][c:34]1[O:35][C:36]([CH3:37])([CH3:38])[C:39]#[N:40].[NH2:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]3[c:10]([n:11]2)[s:12][c:13]([NH:15][C:16](=[O:17])[CH:18]2[CH2:19][CH2:20]2)[n:14]3)[cH:21][cH:22][c:23]1[Cl:24].[OH2:77].[P-:41]([F:42])([F:43])([F:44])([F:45])([F:46])[F:47].[cH:71]1[cH:72][cH:73][n:74][cH:75][cH:76]1.[n:48]1([O:49][C:50]([N:51]([CH3:52])[CH3:53])=[N+:54]([CH3:55])[CH3:56])[c:57]2[n:58][cH:59][cH:60][cH:61][c:62]2[n:63][n:64]1>>[NH:1]([c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]3[c:10]([n:11]2)[s:12][c:13]([NH:15][C:16](=[O:17])[CH:18]2[CH2:19][CH2:20]2)[n:14]3)[cH:21][cH:22][c:23]1[Cl:24])[C:28]([c:27]1[c:26]([Cl:25])[c:34]([O:35][C:36]([CH3:37])([CH3:38])[C:39]#[N:40])[cH:33][cH:32][cH:31]1)=[O:29]