HRID1214856

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7755

Pentanoic acid, 3-methyl-

C6H12O2

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：CCC(C)CC(=O)Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(CCC#N)CC1

HCID67344391

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ab8d4801810044dcb3ea03a2d6a459bf
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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