HRID97439

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID6422

Trifluoroacetic acid

C2HF3O2

2 次

HCID8857

Ethyl Acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID18699665

未命名化合物

HCID140386412

Carbamic acid, (imino-1-piperazinylmethyl)-, (4-nitrophenyl)methyl ester

C13H17N5O4

PRODUCTS

产物

HCID178491679

(4-nitrophenyl)methyl (NZ)-N-[amino-[4-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methylidene]carbamate

C27H34N6O6S

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-7784ef734ebc4680832ac7fc09872d69
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

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