HRID690521

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID11776

Triphenylphosphine

C18H15P

2 次

HCID19660

Carbonate

CO3-2

HCID24290

未命名化合物

HCID21931617

(3-Fluoro-2-methoxyphenyl)boronic acid

C7H8BFO3

结构：Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnnc(Cl)c2s1

HCID86618193

未命名化合物

PRODUCTS

生成物

结构：COc1c(F)cccc1-c1nncc2cc(-c3cc(C(=O)NC4CC4)ccc3C)sc12

HCID68562336

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6016956585774b16be477d0f92848b81
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

[CH3:42][CH2:43][OH:44].[CH3:45][O:46][CH2:47][CH2:48][O:49][CH3:50].[CH3:51][OH:52].[Cl:1][c:2]1[n:3][n:4][cH:5][c:6]2[c:7]1[s:8][c:9](-[c:11]1[cH:12][c:13]([C:14](=[O:15])[NH:16][CH:17]3[CH2:18][CH2:19]3)[cH:20][cH:21][c:22]1[CH3:23])[cH:10]2.[F:24][c:25]1[c:26]([O:34][CH3:35])[c:27]([B:31]([OH:32])[OH:33])[cH:28][cH:29][cH:30]1.[Na+:36].[Na+:37].[O-:38][C:39](=[O:40])[O-:41].[OH2:94].[Pd:53]([Cl:54])[Cl:55].[c:56]1([P:57]([c:58]2[cH:59][cH:60][cH:61][cH:62][cH:63]2)[c:64]2[cH:65][cH:66][cH:67][cH:68][cH:69]2)[cH:70][cH:71][cH:72][cH:73][cH:74]1.[c:75]1([P:76]([c:77]2[cH:78][cH:79][cH:80][cH:81][cH:82]2)[c:83]2[cH:84][cH:85][cH:86][cH:87][cH:88]2)[cH:89][cH:90][cH:91][cH:92][cH:93]1>>[c:2]1(-[c:27]2[c:26]([O:34][CH3:35])[c:25]([F:24])[cH:30][cH:29][cH:28]2)[n:3][n:4][cH:5][c:6]2[c:7]1[s:8][c:9](-[c:11]1[cH:12][c:13]([C:14](=[O:15])[NH:16][CH:17]3[CH2:18][CH2:19]3)[cH:20][cH:21][c:22]1[CH3:23])[cH:10]2