HRID204011

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID25332

2-Aminoadamantane

C10H17N

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

结构：CCCSc1c(C(=O)O)cnn1-c1ccc(C(=O)OC)cc1

HCID59516122

未命名化合物

PRODUCTS

生成物

结构：CCCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)OC)cc1

HCID53630271

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2f44e7049a594ca7a0acec5394fb4bb3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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