HRID307309

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7991

Pentanoic acid

C5H10O2

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID556888

1-Aminocyclopropanecarbonitrile

C4H6N2

HCID4641409

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

C10H15N6O+

结构：O=C(O)C(CC(F)(F)Cc1ccccc1)NC(c1ccc(F)cc1)C(F)(F)F

HCID76729280

未命名化合物

PRODUCTS

生成物

结构：N#CC1(NC(=O)C(CC(F)(F)Cc2ccccc2)NC(c2ccc(F)cc2)C(F)(F)F)CC1

HCID123952314

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ae31350fb6c74b6aaa4e99e26b95ded3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:29]([OH:30])(=[O:31])[CH2:32][CH2:33][CH2:34][CH3:35].[CH3:74][CH2:75][O:76][C:77](=[O:78])[CH3:79].[Cl-:67].[ClH:36].[F:1][C:2]([CH2:3][CH:4]([C:5](=[O:6])[OH:7])[NH:8][CH:9]([C:10]([F:11])([F:12])[F:13])[c:14]1[cH:15][cH:16][c:17]([F:20])[cH:18][cH:19]1)([CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[F:28].[NH2:37][C:38]1([C:41]#[N:42])[CH2:39][CH2:40]1.[NH4+:68].[O:69]=[CH:70][N:71]([CH3:72])[CH3:73].[P-:43]([F:44])([F:45])([F:46])([F:47])([F:48])[F:49].[n:50]1([O:51][C:52]([N:53]([CH3:54])[CH3:55])=[N+:56]([CH3:57])[CH3:58])[c:59]2[n:60][cH:61][cH:62][cH:63][c:64]2[n:65][n:66]1>>[F:1][C:2]([CH2:3][CH:4]([C:5](=[O:7])[NH:37][C:38]1([C:41]#[N:42])[CH2:39][CH2:40]1)[NH:8][CH:9]([C:10]([F:11])([F:12])[F:13])[c:14]1[cH:15][cH:16][c:17]([F:20])[cH:18][cH:19]1)([CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[F:28]