HRID124224

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)C2CCCCC2)sc2cc(C(F)(F)F)cnc12

HCID66777849

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2sc3cc(C(F)(F)F)cnc3c2C)C2CCCCC2)cc1

HCID66778557

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8a3f5a8b62e843d4b0d03ea1297b3310
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

[CH2:53]([N:54]=[C:55]=[N:56][CH2:57][CH2:58][CH2:59][N:60]([CH3:61])[CH3:62])[CH3:63].[CH3:32][NH:33][CH2:34][CH2:35][C:36](=[O:37])[O:38][CH2:39][CH3:40].[CH3:66][N:67]([CH3:68])[CH:69]=[O:70].[CH3:71][CH2:72][N:73]([CH2:74][CH3:75])[CH2:76][CH3:77].[CH:1]1([CH:7]([c:8]2[c:9]([CH3:21])[c:10]3[n:11][cH:12][c:13]([C:17]([F:18])([F:19])[F:20])[cH:14][c:15]3[s:16]2)[NH:22][c:23]2[cH:24][cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[Cl-:64].[ClH:52].[NH4+:65].[OH2:41].[OH:42][n:43]1[c:44]2[cH:45][cH:46][cH:47][cH:48][c:49]2[n:50][n:51]1>>[CH:1]1([CH:7]([c:8]2[c:9]([CH3:21])[c:10]3[n:11][cH:12][c:13]([C:17]([F:18])([F:19])[F:20])[cH:14][c:15]3[s:16]2)[NH:22][c:23]2[cH:24][cH:25][c:26]([C:27](=[O:28])[N:33]([CH3:32])[CH2:34][CH2:35][C:36](=[O:37])[O:38][CH2:39][CH3:40])[cH:30][cH:31]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1