HRID1573610

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+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID3776

Isopropanol

C3H8O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7972

4-Methylmorpholine

C5H11NO

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID143452

tert-Butyl piperazine-1-carboxylate

C9H18N2O2

结构：O=C(O)c1n[nH]c(-c2ccc(F)cc2)c1-c1ccncc1

HCID178524957

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(C(=O)c2n[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CC1

HCID178452358

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1380c73ecc064d4aaa3bb2ac98577dc8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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