HRID672092

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

HCID30165

Iodide ion

I-

HCID9812821

未命名化合物

结构：CC(C)(C)OC(=O)Nc1cccc(CCCOS(C)(=O)=O)c1

HCID21993985

Carbamic acid, [3-[3-[(methylsulfonyl)oxy]propyl]phenyl]-, 1,1-dimethylethyl ester

C15H23NO5S

HCID21994155

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)Nc1cccc(CCCN2CCC(NC(=O)C3=Cc4cnc5cccc(n45)S3)CC2)c1

HCID21993969

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-68120f99b9314dfb95c2ceab5cb398a3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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