HRID2160947

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

3 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID22281413

1-(3,3,3-Trifluoropropyl)piperazine

C7H13F3N2

结构：O=C(O)CNC(=O)C(Cc1ccccn1)NC(=O)C=Cc1ccc(Cl)cc1

HCID178525926

未命名化合物

PRODUCTS

生成物

结构：O=C(C=Cc1ccc(Cl)cc1)NC(Cc1ccccn1)C(=O)NCC(=O)N1CCN(CCC(F)(F)F)CC1

HCID178520463

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c2cb36e9b6834be6ae244365c07ee4f9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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