HRID2130700

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID7972

4-Methylmorpholine

C5H11NO

HCID408343

Diethyl 2-aminopentanedioate

C9H17NO4

HCID22035615

未命名化合物

结构：Nc1nc(=O)c2c(CCc3ccc(C(=O)O)cc3)c[nH]c2[nH]1

HCID178508847

未命名化合物

PRODUCTS

生成物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：CCOC(=O)CCC(NC(=O)c1ccc(CCc2c[nH]c3[nH]c(N)nc(=O)c23)cc1)C(=O)OCC

HCID178471629

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-24dfeb7a83f84c519f93bdf24067a69f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH2:41]([CH3:42])[O:43][C:44]([CH:45]([NH2:46])[CH2:47][CH2:48][C:49](=[O:50])[O:51][CH2:52][CH3:53])=[O:54].[CH2:66]([Cl:67])[Cl:68].[CH3:23][N:24]1[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1.[CH3:70][C:71](=[O:72])[OH:73].[CH3:74][C:75]#[N:76].[CH3:77][N:78]([CH3:79])[CH:80]=[O:81].[Cl:30][c:31]1[n:32][n:33][n:34][c:35]([O:36][CH3:37])[c:38]1[O:39][CH3:40].[NH2:1][c:2]1[n:3][c:4](=[O:22])[c:5]2[c:6]([nH:7]1)[nH:8][cH:9][c:10]2[CH2:11][CH2:12][c:13]1[cH:14][cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21]1.[OH2:69].[c:55]1([CH3:65])[cH:56][cH:57][c:58]([S:61](=[O:62])(=[O:63])[OH:64])[cH:59][cH:60]1>>[NH2:1][c:2]1[n:3][c:4](=[O:22])[c:5]2[c:6]([nH:7]1)[nH:8][cH:9][c:10]2[CH2:11][CH2:12][c:13]1[cH:14][cH:15][c:16]([C:17](=[O:19])[NH:46][CH:45]([C:44]([O:43][CH2:41][CH3:42])=[O:54])[CH2:47][CH2:48][C:49](=[O:50])[O:51][CH2:52][CH3:53])[cH:20][cH:21]1.[c:55]1([CH3:65])[cH:56][cH:57][c:58]([S:61](=[O:62])(=[O:63])[OH:64])[cH:59][cH:60]1