HRID1557666

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID8470

Trimethyl borate

C3H9BO3

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID15717698

未命名化合物

反应SMILES：CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(Br)c1

HCID145857672

未命名化合物

HCID178418339

Butyllithium

C4H9Li

反应SMILES：c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

HCID178420554

未命名化合物

PRODUCTS

产物

反应SMILES：CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2CO)c1

HCID145857676

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-4334a473bb6344689bbe341e52d0cb22
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应SMILES

[C:29]([CH3:30])([CH3:31])([CH3:32])[O:33][C:34]([NH:35][C:36](=[NH:37])[c:38]1[s:39][c:40]([S:53][CH3:54])[c:41]([S:43](=[O:44])(=[O:45])[c:46]2[cH:47][c:48]([Br:52])[cH:49][cH:50][cH:51]2)[cH:42]1)=[O:55].[CH2:1]([Li:2])[CH2:3][CH2:4][CH3:5].[CH3:133][CH2:134][O:135][C:136](=[O:137])[CH3:138].[CH3:16][O:17][B:18]([O:19][CH3:20])[O:21][CH3:22].[I:6][c:7]1[c:8]([CH2:14][OH:15])[cH:9][cH:10][cH:11][c:12]1[CH3:13].[Na+:23].[Na+:24].[O-:25][C:26](=[O:27])[O-:28].[cH:56]1[cH:57][cH:58][c:59]([P:60]([Pd:61]([P:62]([c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)([c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)[c:75]2[cH:76][cH:77][cH:78][cH:79][cH:80]2)([P:81]([c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)([c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)[c:94]2[cH:95][cH:96][cH:97][cH:98][cH:99]2)[P:100]([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)([c:107]2[cH:108][cH:109][cH:110][cH:111][cH:112]2)[c:113]2[cH:114][cH:115][cH:116][cH:117][cH:118]2)([c:119]2[cH:120][cH:121][cH:122][cH:123][cH:124]2)[c:125]2[cH:126][cH:127][cH:128][cH:129][cH:130]2)[cH:131][cH:132]1>>[c:7]1(-[c:48]2[cH:47][c:46]([S:43]([c:41]3[c:40]([S:53][CH3:54])[s:39][c:38]([C:36]([NH:35][C:34]([O:33][C:29]([CH3:30])([CH3:31])[CH3:32])=[O:55])=[NH:37])[cH:42]3)(=[O:44])=[O:45])[cH:51][cH:50][cH:49]2)[c:8]([CH2:14][OH:15])[cH:9][cH:10][cH:11][c:12]1[CH3:13]