HRID1219661

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID201262

Benzeneboronic acid, p-methoxy-

C7H9BO3

结构：CCOC(=O)CC1CCc2cc(OCCCNc3nc(Cl)ccc3C(F)(F)F)ccc21

HCID178470610

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CC1CCc2cc(OCCCNc3nc(-c4ccc(OC)cc4)ccc3C(F)(F)F)ccc21

HCID178470607

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f1071239c98d41b0b443844cfb8ae91b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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