HRID100112

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6344

Dichloromethane

CH2Cl2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

结构：CC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F

HCID66688251

未命名化合物

HCID67367663

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)C(C)(C)c1ccc(NC(=O)C2NC(CC(C)(C)C)C(C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)cc1

HCID76021886

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-818f8333f6ef49c58932920fdd0728ef
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

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