HRID1239340

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID23925

Iron

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

HCID21081529

1-(4-Fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

C13H10FNO3

结构：O=C(Nc1nc2ccc(Oc3ccc([N+](=O)[O-])cc3F)cn2c1F)C1CC1

HCID58158450

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)c(F)n4c3)c(F)c2)c(=O)n1-c1ccc(F)cc1

HCID58158539

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-71c64c05655040048e2dfbdd4f288c19
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

[C:79](=[O:80])([O-:81])[OH:82].[CH3:84][CH2:85][OH:86].[CH3:88][CH2:89][O:90][C:91](=[O:92])[CH3:93].[CH3:96][N:97]([CH3:98])[CH:99]=[O:100].[CH:46]([N:47]([CH2:48][CH3:49])[CH:50]([CH3:51])[CH3:52])([CH3:53])[CH3:54].[Cl-:94].[F:1][c:2]1[c:3]([NH:22][C:23](=[O:24])[CH:25]2[CH2:26][CH2:27]2)[n:4][c:5]2[n:6]1[cH:7][c:8]([O:11][c:12]1[c:13]([F:21])[cH:14][c:15]([N+:18]([O-:19])=[O:20])[cH:16][cH:17]1)[cH:9][cH:10]2.[F:28][c:29]1[cH:30][cH:31][c:32](-[n:35]2[c:36](=[O:45])[c:37]([C:42](=[O:43])[OH:44])[cH:38][cH:39][c:40]2[CH3:41])[cH:33][cH:34]1.[Fe:101].[NH4+:95].[Na+:83].[OH2:87].[P-:55]([F:56])([F:57])([F:58])([F:59])([F:60])[F:61].[n:62]1([O:63][C:64]([N:65]([CH3:66])[CH3:67])=[N+:68]([CH3:69])[CH3:70])[c:71]2[n:72][cH:73][cH:74][cH:75][c:76]2[n:77][n:78]1>>[F:1][c:2]1[c:3]([NH:22][C:23](=[O:24])[CH:25]2[CH2:26][CH2:27]2)[n:4][c:5]2[n:6]1[cH:7][c:8]([O:11][c:12]1[c:13]([F:21])[cH:14][c:15]([NH:18][C:42]([c:37]3[c:36](=[O:45])[n:35](-[c:32]4[cH:31][cH:30][c:29]([F:28])[cH:34][cH:33]4)[c:40]([CH3:41])[cH:39][cH:38]3)=[O:43])[cH:16][cH:17]1)[cH:9][cH:10]2