HRID2135049

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric Acid

C6H8O7

HCID702

Ethanol

C2H6O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID28486

Lithium ion

Li+

结构：CCOC(=O)C(c1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1)N(C)C(C)C

HCID57625127

未命名化合物

PRODUCTS

生成物

结构：Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(C(=O)O)N(C)C(C)C)cc2)n1

HCID57625150

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-385fa2e68b6e4c49a3179555b3e58672
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]2[c:13]([CH3:44])[c:14](-[c:18]3[cH:19][n:20]([CH3:43])[c:21](=[O:42])[c:22]([NH:24][c:25]4[cH:26][cH:27][c:28]([CH:31]([C:32](=[O:33])[O:34][CH2:35][CH3:36])[N:37]([CH3:38])[CH:39]([CH3:40])[CH3:41])[cH:29][cH:30]4)[n:23]3)[cH:15][cH:16][cH:17]2)[cH:45][cH:46]1.[CH2:47]1[O:48][CH2:49][CH2:50][CH2:51]1.[CH3:68][CH2:69][OH:70].[Li+:52].[OH-:53].[OH2:67].[OH:54][C:55]([CH2:56][C:57]([C:58](=[O:59])[OH:60])([CH2:61][C:62](=[O:63])[OH:64])[OH:65])=[O:66]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]2[c:13]([CH3:44])[c:14](-[c:18]3[cH:19][n:20]([CH3:43])[c:21](=[O:42])[c:22]([NH:24][c:25]4[cH:26][cH:27][c:28]([CH:31]([C:32](=[O:33])[OH:34])[N:37]([CH3:38])[CH:39]([CH3:40])[CH3:41])[cH:29][cH:30]4)[n:23]3)[cH:15][cH:16][cH:17]2)[cH:45][cH:46]1