HRID86790

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

2 次

HCID961

Hydroxide

HO-

HCID1140

Toluene

C7H8

HCID31275

1,4-Dioxane

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：COC(=O)CC1c2cccc(F)c2N=C(N2CCN(c3cccc(OC)c3)CC2)N1c1cc(C(F)(F)F)ccc1OC

HCID11983691

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-fcf849402db14b4ebea68c632c818759
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:71](=[O:72])([OH:73])[O-:74].[CH2:85]1[O:86][CH2:87][CH2:88][O:89][CH2:90]1.[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.[CH3:78][c:79]1[cH:80][cH:81][cH:82][cH:83][cH:84]1.[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:11]1[N:10]=[C:9]([N:12]1[CH2:13][CH2:14][N:15]([c:18]3[cH:19][c:20]([O:24][CH3:25])[cH:21][cH:22][cH:23]3)[CH2:16][CH2:17]1)[N:8]([c:26]1[c:27]([O:36][CH3:37])[cH:28][cH:29][c:30]([C:32]([F:33])([F:34])[F:35])[cH:31]1)[CH:7]2[CH2:38][C:39](=[O:40])[O:41][CH3:42].[Na+:75].[Na+:77].[OH-:76]>>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:11]1[N:10]=[C:9]([N:12]1[CH2:13][CH2:14][N:15]([c:18]3[cH:19][c:20]([O:24][CH3:25])[cH:21][cH:22][cH:23]3)[CH2:16][CH2:17]1)[N:8]([c:26]1[c:27]([O:36][CH3:37])[cH:28][cH:29][c:30]([C:32]([F:33])([F:34])[F:35])[cH:31]1)[CH:7]2[CH2:38][C:39](=[O:40])[OH:41]