HRID1549396

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID187201

N-Boc-ethylenediamine

C7H16N2O2

结构：CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)O

HCID25158741

未命名化合物

PRODUCTS

生成物

结构：CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)NCCNC(=O)OC(C)(C)C

HCID68603955

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-495672572034429f96a7f5d5c8825cf4
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:36]([CH3:37])([CH3:38])([CH3:39])[O:40][C:41]([NH:42][CH2:43][CH2:44][NH2:45])=[O:46].[CH3:47][CH2:48][N:49]=[C:50]=[N:51][CH2:52][CH2:53][CH2:54][N:55]([CH3:56])[CH3:57].[CH3:82][OH:83].[CH:68]([N:69]([CH2:70][CH3:71])[CH:72]([CH3:73])[CH3:74])([CH3:75])[CH3:76].[Cl:1][c:2]1[c:3](-[c:24]2[cH:25][n:26][c:27]([C:32]([F:33])([F:34])[F:35])[cH:28][c:29]2[C:30]#[N:31])[cH:4][c:5]([C:6](=[O:7])[N:8]([c:9]2[c:10]([O:11][CH2:12][CH2:13][C:14](=[O:15])[OH:16])[cH:17][cH:18][cH:19][cH:20]2)[CH3:21])[cH:22][cH:23]1.[O:77]=[CH:78][N:79]([CH3:80])[CH3:81].[OH:58][n:59]1[c:60]2[c:61]([cH:62][cH:63][cH:64][cH:65]2)[n:66][n:67]1>>[Cl:1][c:2]1[c:3](-[c:24]2[cH:25][n:26][c:27]([C:32]([F:33])([F:34])[F:35])[cH:28][c:29]2[C:30]#[N:31])[cH:4][c:5]([C:6](=[O:7])[N:8]([c:9]2[c:10]([O:11][CH2:12][CH2:13][C:14](=[O:15])[NH:45][CH2:44][CH2:43][NH:42][C:41]([O:40][C:36]([CH3:37])([CH3:38])[CH3:39])=[O:46])[cH:17][cH:18][cH:19][cH:20]2)[CH3:21])[cH:22][cH:23]1