HRID682002

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID181649

3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-

C5H4N4O

HCID2779136

4,4-Difluorocyclohexanecarboxylic acid

C7H10F2O2

HCID68747339

未命名化合物

PRODUCTS

生成物

结构：CC1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccccc2)c2ccncc12

HCID68729477

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d8dbf690fc8e4e1d8a7b9cb92ba2e266
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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