HRID1140418

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

结构：COC(=O)C1(C)CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)c(C#N)cc21

HCID67080322

未命名化合物

PRODUCTS

生成物

结构：CC1(C(=O)O)CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)c(C#N)cc21

HCID67080426

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9867bfd3c6cc41f5bbec988674bd92a1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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