HRID96931

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

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

HCID1094966

N,N-dimethylpiperazine-1-sulfonamide

C6H15N3O2S

结构：O=C(O)c1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1

HCID11405447

未命名化合物

PRODUCTS

生成物

结构：CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1

HCID57883491

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-87a02495aed0483d9f2628fcb70a7557
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

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