HRID2313247

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID31374

Dimethylacetamide

C4H9NO

HCID59541

(Phenylthio)acetic acid

C8H8O2S

HCID68263

1,1'-Carbonylbis(1H-imidazole)

C7H6N4O

HCID84468

Trifluoroacetate

C2F3O2-

结构：NC1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4cc[n+](CC(=O)Nc5ccc(O)cc5)cc4)C3=O)CSC12

HCID178508094

未命名化合物

PRODUCTS

生成物

结构：O=C(C[n+]1ccc(CN2CCC(=CC3=C(C(=O)[O-])N4C(=O)C(NC(=O)CSc5ccccc5)C4SC3)C2=O)cc1)Nc1ccc(O)cc1

HCID178521187

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-04f0f50ddc5f47e3920c2a96bbad0b9f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:1]([n:2]1[cH:3][cH:4][n:5][cH:6]1)([n:7]1[cH:8][cH:9][n:10][cH:11]1)=[O:12].[C:70](#[N:71])[CH3:72].[CH3:74][N:75]([CH3:76])[C:77](=[O:78])[CH3:79].[ClH:69].[F:24][C:25]([F:26])([F:27])[C:28]([O-:29])=[O:30].[NH2:31][CH:32]1[CH:33]2[S:34][CH2:35][C:36]([CH:44]=[C:45]3[C:46](=[O:68])[N:47]([CH2:50][c:51]4[cH:52][cH:53][n+:54]([CH2:57][C:58]([NH:59][c:60]5[cH:61][cH:62][c:63]([OH:66])[cH:64][cH:65]5)=[O:67])[cH:55][cH:56]4)[CH2:48][CH2:49]3)=[C:37]([C:41](=[O:42])[OH:43])[N:38]2[C:39]1=[O:40].[OH2:73].[c:13]1([S:19][CH2:20][C:21](=[O:22])[OH:23])[cH:14][cH:15][cH:16][cH:17][cH:18]1>>[c:13]1([S:19][CH2:20][C:21](=[O:23])[NH:31][CH:32]2[CH:33]3[S:34][CH2:35][C:36]([CH:44]=[C:45]4[C:46](=[O:68])[N:47]([CH2:50][c:51]5[cH:52][cH:53][n+:54]([CH2:57][C:58]([NH:59][c:60]6[cH:61][cH:62][c:63]([OH:66])[cH:64][cH:65]6)=[O:67])[cH:55][cH:56]5)[CH2:48][CH2:49]4)=[C:37]([C:41](=[O:42])[O-:43])[N:38]3[C:39]2=[O:40])[cH:14][cH:15][cH:16][cH:17][cH:18]1