HRID1548452

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID9740

Cyanoacetic acid

C3H3NO2

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)OC(=O)N1CCC(Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1

HCID67344027

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCC(Nc2c(NC(=O)CC#N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1

HCID67342503

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0324475349c147c98d9d850a8d741603
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[C:1](#[N:2])[CH2:3][C:4](=[O:5])[OH:6].[C:40]([CH3:41])([CH3:42])([CH3:43])[O:44][C:45](=[O:46])[N:47]1[CH2:48][CH2:49][CH:50]([NH:53][c:54]2[c:55]3[c:56]([n:57][cH:58][c:59]2[N+:60]([O-:61])=[O:62])[n:63]([S:66](=[O:67])(=[O:68])[c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)[cH:64][cH:65]3)[CH2:51][CH2:52]1.[CH:31]([N:32]([CH:33]([CH3:34])[CH3:35])[CH2:36][CH3:37])([CH3:38])[CH3:39].[Cl:85][CH2:86][Cl:87].[Na+:79].[O-:75][C:76]([OH:77])=[O:78].[O:80]=[CH:81][N:82]([CH3:83])[CH3:84].[P-:7]([F:8])([F:9])([F:10])([F:11])([F:12])[F:13].[n:14]1([O:15][C:16]([N:17]([CH3:18])[CH3:19])=[N+:20]([CH3:21])[CH3:22])[c:23]2[n:24][cH:25][cH:26][cH:27][c:28]2[n:29][n:30]1>>[C:1](#[N:2])[CH2:3][C:4](=[O:6])[NH:60][c:59]1[c:54]([NH:53][CH:50]2[CH2:49][CH2:48][N:47]([C:45]([O:44][C:40]([CH3:41])([CH3:42])[CH3:43])=[O:46])[CH2:52][CH2:51]2)[c:55]2[c:56]([n:57][cH:58]1)[n:63]([S:66](=[O:67])(=[O:68])[c:69]1[cH:70][cH:71][cH:72][cH:73][cH:74]1)[cH:64][cH:65]2