HRID2339251

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID104967

Cesium(1+)

Cs+

2 次

HCID2734662

3-(Hydroxymethyl)phenylboronic acid

C7H9BO3

结构：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

结构：COCCCS(=O)(=O)N1CCC(c2n[nH]c3c(C(N)=O)cc(Br)cc23)CC1

HCID178495614

未命名化合物

PRODUCTS

生成物

结构：COCCCS(=O)(=O)N1CCC(c2n[nH]c3c(C(N)=O)cc(CO)cc23)CC1

HCID178495615

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9a87b5b11d14498e8229e00b53d71122
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]2[c:5]([CH:14]3[CH2:15][CH2:16][N:17]([S:20](=[O:21])(=[O:22])[CH2:23][CH2:24][CH2:25][O:26][CH3:27])[CH2:18][CH2:19]3)[n:6][nH:7][c:8]2[c:9]([C:11](=[O:12])[NH2:13])[cH:10]1.[C:39](=[O:40])([O-:41])[O-:42].[Cs+:43].[Cs+:44].[O:46]1[CH2:47][CH2:48][O:49][CH2:50][CH2:51]1.[OH2:45].[OH:28][CH2:29][c:30]1[cH:31][c:32]([B:33]([OH:34])[OH:35])[cH:36][cH:37][cH:38]1.[cH:52]1[cH:53][cH:54][c:55]([P:56]([Pd:57]([P:58]([c:59]2[cH:60][cH:61][cH:62][cH:63][cH:64]2)([c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)[c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)([P:77]([c:78]2[cH:79][cH:80][cH:81][cH:82][cH:83]2)([c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)[c:90]2[cH:91][cH:92][cH:93][cH:94][cH:95]2)[P:96]([c:97]2[cH:98][cH:99][cH:100][cH:101][cH:102]2)([c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)[c:109]2[cH:110][cH:111][cH:112][cH:113][cH:114]2)([c:115]2[cH:116][cH:117][cH:118][cH:119][cH:120]2)[c:121]2[cH:122][cH:123][cH:124][cH:125][cH:126]2)[cH:127][cH:128]1>>[c:2]1([CH2:29][OH:28])[cH:3][c:4]2[c:5]([CH:14]3[CH2:15][CH2:16][N:17]([S:20](=[O:21])(=[O:22])[CH2:23][CH2:24][CH2:25][O:26][CH3:27])[CH2:18][CH2:19]3)[n:6][nH:7][c:8]2[c:9]([C:11](=[O:12])[NH2:13])[cH:10]1