HRID145648

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

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID541480

Ethyl 3-(methylamino)propanoate

C6H13NO2

结构：Cc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCC2)sc2ccccc12

HCID66777640

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2sc3ccccc3c2C)C2CCCC2)cc1

HCID66777428

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-020bb9005b5347b3819750fed4a9c338
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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