HRID687616

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：CC(C)(C)COc1cccc(CC(N)C(O)c2cccc(Cl)c2)c1

HCID22261929

未命名化合物

HCID22262010

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)COc1cccc(CC(NC(=O)c2cccc3c2C=CCCC3)C(O)c2cccc(Cl)c2)c1

HCID22262089

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-116a1779ee214fcc913b1db855c15574
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

[CH2:51]([N:52]=[C:53]=[N:54][CH2:55][CH2:56][CH2:57][N:58]([CH3:59])[CH3:60])[CH3:61].[CH3:62][N:63]([CH3:64])[CH:65]=[O:66].[CH3:67][CH2:68][O:69][C:70](=[O:71])[CH3:72].[ClH:50].[NH2:1][CH:2]([CH:3]([OH:4])[c:5]1[cH:6][c:7]([Cl:11])[cH:8][cH:9][cH:10]1)[CH2:12][c:13]1[cH:14][c:15]([O:19][CH2:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:16][cH:17][cH:18]1.[OH2:39].[OH:40][n:41]1[c:42]2[cH:43][cH:44][cH:45][cH:46][c:47]2[n:48][n:49]1.[c:25]1([C:36](=[O:37])[OH:38])[cH:26][cH:27][cH:28][c:29]2[c:30]1[CH:31]=[CH:32][CH2:33][CH2:34][CH2:35]2>>[NH:1]([CH:2]([CH:3]([OH:4])[c:5]1[cH:6][c:7]([Cl:11])[cH:8][cH:9][cH:10]1)[CH2:12][c:13]1[cH:14][c:15]([O:19][CH2:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:16][cH:17][cH:18]1)[C:36]([c:25]1[cH:26][cH:27][cH:28][c:29]2[c:30]1[CH:31]=[CH:32][CH2:33][CH2:34][CH2:35]2)=[O:37]