HRID97598

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID8471

Triethylamine

C6H15N

HCID12087

4-Cyanobenzoic acid

C8H5NO2

HCID15908

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

C8H17N3

HCID31275

1,4-Dioxane

C4H8O2

2 次

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：CC(C)(C)OC(=O)NC(COc1cccc(C#N)c1)Cc1ccc(I)cc1

HCID178453723

未命名化合物

PRODUCTS

生成物

结构：N#Cc1ccc(C(=O)NC(COc2cccc(C#N)c2)Cc2ccc(I)cc2)cc1

HCID77560658

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3dbe6cef7fb54ad6bcdbdb81b029986e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:1](#[N:2])[c:3]1[cH:4][c:5]([O:6][CH2:7][CH:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([I:16])[cH:14][cH:15]2)[NH:17][C:18]([O:19][C:20]([CH3:21])([CH3:22])[CH3:23])=[O:24])[cH:25][cH:26][cH:27]1.[C:28](#[N:29])[c:30]1[cH:31][cH:32][c:33]([C:34]([OH:35])=[O:36])[cH:37][cH:38]1.[CH3:40][N:41]([CH3:42])[CH2:43][CH2:44][CH2:45][N:46]=[C:47]=[N:48][CH2:49][CH3:50].[CH3:75][CH2:76][N:77]([CH2:78][CH3:79])[CH2:80][CH3:81].[ClH:39].[ClH:61].[O:62]1[CH2:63][CH2:64][O:65][CH2:66][CH2:67]1.[O:68]1[CH2:69][CH2:70][O:71][CH2:72][CH2:73]1.[OH2:74].[OH:51][n:52]1[c:53]2[cH:54][cH:55][cH:56][cH:57][c:58]2[n:59][n:60]1>>[C:1](#[N:2])[c:3]1[cH:4][c:5]([O:6][CH2:7][CH:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([I:16])[cH:14][cH:15]2)[NH:17][C:18](=[O:24])[c:33]2[cH:32][cH:31][c:30]([C:28]#[N:29])[cH:38][cH:37]2)[cH:25][cH:26][cH:27]1