HRID317162

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID6228

Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID419889

Ethyl 3-aminopropanoate

C5H11NO2

结构：COc1ccc2oc(C(CCCCSC)Nc3ccc(C(=O)O)cc3)c(C)c2c1

HCID66777809

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCNC(=O)c1ccc(NC(CCCCSC)c2oc3ccc(OC)cc3c2C)cc1

HCID66778034

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f96435e8d60e4cc1a304d86a2f84a1df
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH2:31]([CH3:32])[O:33][C:34]([CH2:35][CH2:36][NH2:37])=[O:38].[CH2:51]([N:52]=[C:53]=[N:54][CH2:55][CH2:56][CH2:57][N:58]([CH3:59])[CH3:60])[CH3:61].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([c:8]([CH3:28])[c:9]([CH:11]([CH2:12][CH2:13][CH2:14][CH2:15][S:16][CH3:17])[NH:18][c:19]3[cH:20][cH:21][c:22]([C:23](=[O:24])[OH:25])[cH:26][cH:27]3)[o:10]2)[cH:29]1.[CH3:64][N:65]([CH3:66])[CH:67]=[O:68].[CH3:69][CH2:70][N:71]([CH2:72][CH3:73])[CH2:74][CH3:75].[Cl-:62].[ClH:30].[ClH:50].[NH4+:63].[OH2:39].[OH:40][n:41]1[c:42]2[cH:43][cH:44][cH:45][cH:46][c:47]2[n:48][n:49]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([c:8]([CH3:28])[c:9]([CH:11]([CH2:12][CH2:13][CH2:14][CH2:15][S:16][CH3:17])[NH:18][c:19]3[cH:20][cH:21][c:22]([C:23](=[O:25])[NH:37][CH2:36][CH2:35][C:34]([O:33][CH2:31][CH3:32])=[O:38])[cH:26][cH:27]3)[o:10]2)[cH:29]1