HRID174483

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID12007

2-Chloro-4-methylaniline

C7H8ClN

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：CCC(CC)CC1CC(c2onc(C(CC(=O)[O-])CC(=O)OC(C)(C)C)c2C2CC2)C1

HCID86675055

未命名化合物

PRODUCTS

生成物

结构：CCC(CC)CC1CC(c2onc(C(CC(=O)Nc3ccc(C)cc3Cl)CC(=O)OC(C)(C)C)c2C2CC2)C1

HCID86675054

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4680f41486a74804848040ebda2c2fa1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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