HRID2318349

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+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

结构：C=CCC1CC(C(=O)O)n2c1ncc(N(CC=C)C(=O)OCc1ccccc1)c2=O

HCID21979685

未命名化合物

HCID138391585

未命名化合物

PRODUCTS

生成物

结构：C=CCC1CC(C(=O)NCc2ccc(C(=N)NC(=O)OCc3ccccc3)cc2)n2c1ncc(N(CC=C)C(=O)OCc1ccccc1)c2=O

HCID178439310

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5a8e92675e374f999fe6e1b3e3bb3185
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH2:1]([CH:2]=[CH2:3])[CH:4]1[CH2:5][CH:6]([C:28](=[O:29])[OH:30])[n:7]2[c:8]1[n:9][cH:10][c:11]([N:14]([C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[CH2:25][CH:26]=[CH2:27])[c:12]2=[O:13].[CH2:32]([c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1)[O:39][C:40]([NH:41][C:42](=[NH:43])[c:44]1[cH:45][cH:46][c:47]([CH2:50][NH2:51])[cH:48][cH:49]1)=[O:52].[CH3:58][CH2:59][N:60]=[C:61]=[N:62][CH2:63][CH2:64][CH2:65][N:66]([CH3:67])[CH3:68].[CH3:77][CH2:78][O:79][C:80]([CH3:81])=[O:82].[Cl:69][CH2:70][Cl:71].[ClH:31].[Na+:57].[O-:53][C:54]([OH:55])=[O:56].[O:72]=[CH:73][N:74]([CH3:75])[CH3:76]>>[CH2:1]([CH:2]=[CH2:3])[CH:4]1[CH2:5][CH:6]([C:28](=[O:29])[NH:51][CH2:50][c:47]2[cH:46][cH:45][c:44]([C:42]([NH:41][C:40]([O:39][CH2:32][c:33]3[cH:34][cH:35][cH:36][cH:37][cH:38]3)=[O:52])=[NH:43])[cH:49][cH:48]2)[n:7]2[c:8]1[n:9][cH:10][c:11]([N:14]([C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[CH2:25][CH:26]=[CH2:27])[c:12]2=[O:13]