HRID122718

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID7969

Benzenethiol

C6H6S

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID90495

Di-tert-butyl dicarbonate

C10H18O5

HCID104967

Cesium(1+)

Cs+

2 次

结构：CC1CC(C(CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])OC1=O

HCID178425464

未命名化合物

结构：CC1CC(C(N)CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)OC1=O

HCID178426499

未命名化合物

PRODUCTS

生成物

结构：CC1CC(C(CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)NC(=O)OC(C)(C)C)OC1=O

HCID178425463

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8b25701226ab45e1a291a643de8d84e9
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

[C:1](=[O:2])([O-:3])[O-:4].[C:52](=[O:53])([OH:54])[O-:55].[C:57](=[O:58])([O:59][C:60]([CH3:61])([CH3:62])[CH3:63])[O:64][C:65]([O:66][C:67]([CH3:68])([CH3:69])[CH3:70])=[O:71].[CH3:101][CH2:102][O:103][C:104](=[O:105])[CH3:106].[CH3:98][C:99]#[N:100].[Cl:7][c:8]1[c:9]([N:14]2[CH2:15][C:16]([CH3:43])([CH3:44])[N:17]([CH2:21][CH:22]([CH:23]3[O:24][C:25](=[O:29])[CH:26]([CH3:28])[CH2:27]3)[NH:30][S:31]([c:32]3[cH:33][cH:34][cH:35][cH:36][c:37]3[N+:38]([O-:39])=[O:40])(=[O:41])=[O:42])[CH2:18][C:19]2=[O:20])[cH:10][cH:11][cH:12][cH:13]1.[Cs+:5].[Cs+:6].[NH2:72][CH:73]([CH:74]1[CH2:75][CH:76]([CH3:77])[C:78](=[O:79])[O:80]1)[CH2:81][N:82]1[C:83]([CH3:84])([CH3:85])[CH2:86][N:87]([c:88]2[cH:89][cH:90][cH:91][cH:92][c:93]2[Cl:94])[C:95](=[O:96])[CH2:97]1.[Na+:56].[SH:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1>>[Cl:7][c:8]1[c:9]([N:14]2[CH2:15][C:16]([CH3:43])([CH3:44])[N:17]([CH2:21][CH:22]([CH:23]3[O:24][C:25](=[O:29])[CH:26]([CH3:28])[CH2:27]3)[NH:30][C:57](=[O:58])[O:59][C:60]([CH3:61])([CH3:62])[CH3:63])[CH2:18][C:19]2=[O:20])[cH:10][cH:11][cH:12][cH:13]1