HRID2148571

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID16028

Tetrabutylammonium

C16H36N+

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID107604

Methyl 4-bromobutyrate

C5H9BrO2

结构：COc1ccc(-c2c(-c3ccccc3F)oc3ncnc(OC4CCCNC4)c23)cc1

HCID178488409

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCCN1CCCC(Oc2ncnc3oc(-c4ccccc4F)c(-c4ccc(OC)cc4)c23)C1

HCID71177183

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9f6ca3d4346749a59fc3a49b878627c5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:1](=[O:2])([O-:3])[O-:4].[CH2:47]1[O:48][CH2:49][CH2:50][CH2:51]1.[CH2:53]([N+:54]([CH2:55][CH2:56][CH2:57][CH3:58])([CH2:59][CH2:60][CH2:61][CH3:62])[CH2:63][CH2:64][CH2:65][CH3:66])[CH2:67][CH2:68][CH3:69].[CH3:38][O:39][C:40]([CH2:41][CH2:42][CH2:43][Br:44])=[O:45].[CH3:70][CH2:71][O:72][C:73](=[O:74])[CH3:75].[ClH:46].[F:7][c:8]1[c:9](-[c:14]2[c:15](-[c:30]3[cH:31][cH:32][c:33]([O:36][CH3:37])[cH:34][cH:35]3)[c:16]3[c:17]([n:18][cH:19][n:20][c:21]3[O:22][CH:23]3[CH2:24][NH:25][CH2:26][CH2:27][CH2:28]3)[o:29]2)[cH:10][cH:11][cH:12][cH:13]1.[I-:52].[K+:5].[K+:6].[O:77]=[CH:78][N:79]([CH3:80])[CH3:81].[OH2:76]>>[F:7][c:8]1[c:9](-[c:14]2[c:15](-[c:30]3[cH:31][cH:32][c:33]([O:36][CH3:37])[cH:34][cH:35]3)[c:16]3[c:17]([n:18][cH:19][n:20][c:21]3[O:22][CH:23]3[CH2:24][N:25]([CH2:43][CH2:42][CH2:41][C:40]([O:39][CH3:38])=[O:45])[CH2:26][CH2:27][CH2:28]3)[o:29]2)[cH:10][cH:11][cH:12][cH:13]1