HRID1575852

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID66770

2-Chloro-5-methylbenzenamine

C7H8ClN

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

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

HCID86675036

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(Cl)c(NC(=O)CC(CC(=O)OC(C)(C)C)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c1

HCID71135567

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9589ef7e50b64f36b2d94ce4b892e420
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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