HRID2136634

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID6344

Dichloromethane

CH2Cl2

HCID2760779

1-[5-(Trifluoromethyl)pyridin-2-yl]-1,4-diazepane

C11H14F3N3

结构：O=Cc1c[nH]nc1-c1ccc2oc(=O)[nH]c(=O)c2c1

HCID178519872

未命名化合物

PRODUCTS

生成物

结构：O=c1[nH]c(=O)c2cc(-c3n[nH]cc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2o1

HCID178518719

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fbb304d124704aff9e43e36ea2b61b18
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH2:37]([Cl:38])[Cl:39].[CH3:40][OH:41].[CH3:42][C:43](=[O:44])[OH:45].[F:20][C:21]([c:22]1[cH:23][cH:24][c:25]([N:28]2[CH2:29][CH2:30][NH:31][CH2:32][CH2:33][CH2:34]2)[n:26][cH:27]1)([F:35])[F:36].[O:1]=[c:2]1[o:3][c:4]2[c:5]([c:6](=[O:8])[nH:7]1)[cH:9][c:10](-[c:13]1[n:14][nH:15][cH:16][c:17]1[CH:18]=[O:19])[cH:11][cH:12]2>>[O:1]=[c:2]1[o:3][c:4]2[c:5]([c:6](=[O:8])[nH:7]1)[cH:9][c:10](-[c:13]1[n:14][nH:15][cH:16][c:17]1[CH2:18][N:31]1[CH2:30][CH2:29][N:28]([c:25]3[cH:24][cH:23][c:22]([C:21]([F:20])([F:35])[F:36])[cH:27][n:26]3)[CH2:34][CH2:33][CH2:32]1)[cH:11][cH:12]2