HRID281614

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+

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID7019940

tert-Butyl 2-methylalaninate

C8H17NO2

结构：COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O

HCID58388934

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CNC(C)(C)C(=O)OC(C)(C)C)cc3)cccc2C1=O

HCID67333969

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-108144ffc0934e0386812be9fff9274c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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