HRID2313396

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID15879

3-Chlorophenylacetic acid

C8H7ClO2

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

HCID66823471

未命名化合物

PRODUCTS

生成物

结构：Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(Cl)c2)c2c(N)ncnc21

HCID53469449

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d9290f5ec0cb4a73b1bcbfd60208b4e6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:72][CH2:73][O:74][C:75]([CH3:76])=[O:77].[CH:57]([N:58]([CH2:59][CH3:60])[CH:61]([CH3:62])[CH3:63])([CH3:64])[CH3:65].[Cl:22][c:23]1[cH:24][c:25]([CH2:29][C:30](=[O:31])[OH:32])[cH:26][cH:27][cH:28]1.[ClH:21].[NH:1]1[CH2:2][CH2:3][c:4]2[cH:5][c:6](-[c:10]3[cH:11][n:12]([CH3:20])[c:13]4[n:14][cH:15][n:16][c:17]([NH2:19])[c:18]34)[cH:7][cH:8][c:9]21.[O:66]=[CH:67][N:68]([CH3:69])[CH3:70].[OH2:71].[P-:33]([F:34])([F:35])([F:36])([F:37])([F:38])[F:39].[n:40]1([O:41][C:42]([N:43]([CH3:44])[CH3:45])=[N+:46]([CH3:47])[CH3:48])[c:49]2[n:50][cH:51][cH:52][cH:53][c:54]2[n:55][n:56]1>>[N:1]1([C:30]([CH2:29][c:25]2[cH:24][c:23]([Cl:22])[cH:28][cH:27][cH:26]2)=[O:31])[CH2:2][CH2:3][c:4]2[cH:5][c:6](-[c:10]3[cH:11][n:12]([CH3:20])[c:13]4[n:14][cH:15][n:16][c:17]([NH2:19])[c:18]34)[cH:7][cH:8][c:9]21