HRID2129149

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID264

Butanoic acid

C4H8O2

HCID6228

N,N-Dimethylformamide

C3H7NO

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：N#CCCN1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1

HCID67345618

未命名化合物

PRODUCTS

生成物

结构：CCCC(=O)Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(CCC#N)CC1

HCID67348422

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3eb3fdb3d399441f97056518664f2902
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

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