HRID676184

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID938

Nicotinic acid

C6H5NO2

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：O=C(Nc1ccc(Cl)cn1)c1oc2ccccc2c1NC(=O)C1CCNCC1

HCID23062699

未命名化合物

PRODUCTS

生成物

结构：O=C(Nc1ccc(Cl)cn1)c1oc2ccccc2c1NC(=O)C1CCN(C(=O)c2cccnc2)CC1

HCID10311350

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c895ecaf34a84d87be6872dfe7f7dcb2
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

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