HRID123750

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID192794

Methyl beta-alanate

C4H9NO2

结构：C=CCC(CC=C)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)O)cc1

HCID68489436

未命名化合物

PRODUCTS

生成物

结构：C=CCC(CC=C)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)OC)cc1

HCID67486361

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0afa33a80f0f45fe9aba5f954c8aec95
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

[CH2:1]([CH:2]=[CH2:3])[C:4]([CH2:5][CH:6]=[CH2:7])([CH2:8][O:9][c:10]1[cH:11][c:12]([CH3:27])[c:13](-[c:17]2[cH:18][cH:19][c:20]([C:23]([F:24])([F:25])[F:26])[cH:21][cH:22]2)[c:14]([CH3:16])[cH:15]1)[c:28]1[cH:29][cH:30][c:31]([C:32](=[O:33])[OH:34])[cH:35][cH:36]1.[CH3:38][O:39][C:40]([CH2:41][CH2:42][NH2:43])=[O:44].[CH3:66][N:67]([CH3:68])[CH2:69][CH2:70][CH2:71][N:72]=[C:73]=[N:74][CH2:75][CH3:76].[CH:56]([N:57]([CH2:58][CH3:59])[CH:60]([CH3:61])[CH3:62])([CH3:63])[CH3:64].[ClH:37].[ClH:65].[O:77]=[CH:78][N:79]([CH3:80])[CH3:81].[OH2:45].[OH2:82].[OH:46][n:47]1[c:48]2[cH:49][cH:50][cH:51][cH:52][c:53]2[n:54][n:55]1>>[CH2:1]([CH:2]=[CH2:3])[C:4]([CH2:5][CH:6]=[CH2:7])([CH2:8][O:9][c:10]1[cH:11][c:12]([CH3:27])[c:13](-[c:17]2[cH:18][cH:19][c:20]([C:23]([F:24])([F:25])[F:26])[cH:21][cH:22]2)[c:14]([CH3:16])[cH:15]1)[c:28]1[cH:29][cH:30][c:31]([C:32](=[O:33])[NH:43][CH2:42][CH2:41][C:40]([O:39][CH3:38])=[O:44])[cH:35][cH:36]1