HRID213748

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID7397

p-Toluenesulfonyl chloride

C7H7ClO2S

HCID8471

Triethylamine

C6H15N

2 次

HCID28486

Lithium ion

Li+

结构：Cc1c(F)cc(C(=O)NC2CC2)cc1-n1ccnc(NC(C)(C)c2ccccc2SCCO)c1=O

HCID66688879

未命名化合物

PRODUCTS

生成物

结构：Cc1c(F)cc(C(=O)NC2CC2)cc1-n1ccnc(NC(C)(C)c2ccccc2SCCCl)c1=O

HCID66690768

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f050c1f5ee854f8e8943fa1692300a9f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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