HRID304121

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8857

Ethyl acetate

C4H8O2

结构：Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1

HCID97036

2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid

C20H18O8

结构：COc1cccc(N2CCN(C3=Nc4c(F)cccc4C(C(C)C(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1

HCID66671273

未命名化合物

PRODUCTS

生成物

结构：COc1cccc(N2CCN(C3=Nc4c(F)cccc4C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1

HCID9916099

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b310e98981c640199afb2b2bf6a81c2f
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:71](=[O:72])([OH:73])[O-:74].[CH3:1][CH:2]([C:3](=[O:4])[OH:5])[CH:6]1[N:7]([c:31]2[c:32]([O:41][CH3:42])[cH:33][cH:34][c:35]([C:37]([F:38])([F:39])[F:40])[cH:36]2)[C:8]([N:17]2[CH2:18][CH2:19][N:20]([c:23]3[cH:24][c:25]([O:29][CH3:30])[cH:26][cH:27][cH:28]3)[CH2:21][CH2:22]2)=[N:9][c:10]2[c:11]([F:16])[cH:12][cH:13][cH:14][c:15]21.[CH3:43][c:44]1[cH:45][cH:46][c:47]([C:48]([O:49][CH:50]([CH:51]([O:52][C:53](=[O:54])[c:55]2[cH:56][cH:57][c:58]([CH3:59])[cH:60][cH:61]2)[C:62]([OH:63])=[O:64])[C:65]([OH:66])=[O:67])=[O:68])[cH:69][cH:70]1.[CH3:76][CH2:77][O:78][C:79](=[O:80])[CH3:81].[Na+:75]>>[CH2:2]([C:3](=[O:4])[OH:5])[CH:6]1[N:7]([c:31]2[c:32]([O:41][CH3:42])[cH:33][cH:34][c:35]([C:37]([F:38])([F:39])[F:40])[cH:36]2)[C:8]([N:17]2[CH2:18][CH2:19][N:20]([c:23]3[cH:24][c:25]([O:29][CH3:30])[cH:26][cH:27][cH:28]3)[CH2:21][CH2:22]2)=[N:9][c:10]2[c:11]([F:16])[cH:12][cH:13][cH:14][c:15]21