HRID672361

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID14232

N-Methoxymethylamine

C2H7NO

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：CCS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)O)cc1

HCID21093992

未命名化合物

PRODUCTS

生成物

结构：C=CC(=O)C(CC1CCOCC1)c1ccc(S(=O)(=O)CC)cc1

HCID59331562

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9f740a33b50d4fca9267af2b0dca5a5f
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

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