HRID185250

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

2 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID11575

Benzene, iodo-

C6H5I

结构：NC(=O)c1cc(Oc2ccc(NC(=O)C3(C(=O)OCc4ccccc4)CC3)c(F)c2)ccn1

HCID24788499

未命名化合物

PRODUCTS

生成物

结构：Nc1cc(Oc2ccc(NC(=O)C3(C(=O)OCc4ccccc4)CC3)c(F)c2)ccn1

HCID59459707

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b65fb701fe1d48b1bac853d1d37bc5a6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:35]([OH:36])(=[O:37])[CH3:38].[C:39]([OH:40])(=[O:41])[CH3:42].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[C:11]1([C:14]([NH:15][c:16]2[c:17]([F:32])[cH:18][c:19]([O:22][c:23]3[cH:24][c:25]([C:29](=[O:30])[NH2:31])[n:26][cH:27][cH:28]3)[cH:20][cH:21]2)=[O:33])[CH2:12][CH2:13]1.[CH3:55][N:56]([CH3:57])[CH:58]=[O:59].[CH3:60][CH2:61][O:62][C:63](=[O:64])[CH3:65].[I:43][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1.[Na+:50].[OH2:34].[OH:51][C:52](=[O:53])[O-:54]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[C:11]1([C:14]([NH:15][c:16]2[c:17]([F:32])[cH:18][c:19]([O:22][c:23]3[cH:24][c:25]([NH2:56])[n:26][cH:27][cH:28]3)[cH:20][cH:21]2)=[O:33])[CH2:12][CH2:13]1