HRID671925

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID640792

1-Chloro-N,N,2-trimethylpropenylamine

C6H12ClN

HCID51358380

tert-Butyl 3-amino-1H-pyrazole-1-carboxylate

C8H13N3O2

结构：COCC(C)Oc1cc(Oc2ccc3c(c2)OCCN(C)S3(=O)=O)cc(C(=O)O)c1

HCID178495406

未命名化合物

PRODUCTS

生成物

结构：COCC(C)Oc1cc(Oc2ccc3c(c2)OCCN(C)S3(=O)=O)cc(C(=O)Nc2ccn(C(=O)OC(C)(C)C)n2)c1

HCID178495404

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-57bd257cdff64b3290ed720eb11d7004
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH3:62][CH2:63][O:64][C:65](=[O:66])[CH3:67].[CH3:9][N:10]1[S:11](=[O:37])(=[O:38])[c:12]2[c:13]([cH:17][c:18]([O:21][c:22]3[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][c:29]([O:31][CH:32]([CH2:33][O:34][CH3:35])[CH3:36])[cH:30]3)[cH:19][cH:20]2)[O:14][CH2:15][CH2:16]1.[Cl:1][C:2]([N:3]([CH3:4])[CH3:5])=[C:6]([CH3:7])[CH3:8].[Cl:58][CH2:59][Cl:60].[NH2:39][c:40]1[n:41][n:42]([C:45](=[O:46])[O:47][C:48]([CH3:49])([CH3:50])[CH3:51])[cH:43][cH:44]1.[OH2:61].[cH:52]1[cH:53][cH:54][n:55][cH:56][cH:57]1>>[CH3:9][N:10]1[S:11](=[O:37])(=[O:38])[c:12]2[c:13]([cH:17][c:18]([O:21][c:22]3[cH:23][c:24]([C:25](=[O:26])[NH:39][c:40]4[n:41][n:42]([C:45](=[O:46])[O:47][C:48]([CH3:49])([CH3:50])[CH3:51])[cH:43][cH:44]4)[cH:28][c:29]([O:31][CH:32]([CH2:33][O:34][CH3:35])[CH3:36])[cH:30]3)[cH:19][cH:20]2)[O:14][CH2:15][CH2:16]1