HRID1119399

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6344

Dichloromethane

CH2Cl2

HCID6422

未命名化合物

HCID8471

Triethylamine

C6H15N

HCID67561

alpha,alpha,alpha-Trifluoro-o-toluoyl chloride

C8H4ClF3O

结构：CC(C)(C)OC(=O)N1CC(Nc2ccc(C(=O)NCCC3CC3)nn2)C1

HCID67204974

未命名化合物

HCID67205412

未命名化合物

PRODUCTS

生成物

结构：O=C(NCCC1CC1)c1ccc(NC2CN(C(=O)c3ccccc3C(F)(F)F)C2)nn1

HCID11661994

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d08a09c333f14626b2fc7976afc2bb26
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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