HRID138311

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

2 次

HCID19660

Carbonate

CO3-2

HCID24290

未命名化合物

结构：CN(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1

HCID4712653

tert-Butyl methyl[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C18H28BNO4

结构：CC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1

HCID58508430

未命名化合物

PRODUCTS

生成物

结构：CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3cncc(-c4ccccc4)c3)c2)cc1

HCID66990300

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6dd28f94603646a5a720d706dc08d6e7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[Br:31][c:32]1[cH:33][c:34]([NH:45][C:46](=[O:47])[c:48]2[cH:49][n:50][cH:51][c:52](-[c:54]3[cH:55][cH:56][cH:57][cH:58][cH:59]3)[cH:53]2)[c:35]([C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])[cH:43][cH:44]1.[CH3:114][CH2:115][O:116][C:117](=[O:118])[CH3:119].[CH3:120][O:121][CH2:122][CH2:123][O:124][CH3:125].[CH3:7][N:8]([C:9]([O:10][C:11]([CH3:12])([CH3:13])[CH3:14])=[O:15])[c:16]1[cH:17][cH:18][c:19]([B:22]2[O:23][C:24]([CH3:25])([CH3:26])[C:27]([CH3:28])([CH3:29])[O:30]2)[cH:20][cH:21]1.[Na+:1].[Na+:2].[O-:3][C:4](=[O:5])[O-:6].[OH2:126].[OH:60][C:61]([CH2:62][C:63]([C:64](=[O:65])[OH:66])([CH2:67][C:68](=[O:69])[OH:70])[OH:71])=[O:72].[Pd:73]([Cl:74])[Cl:75].[c:76]1([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)[cH:90][cH:91][cH:92][cH:93][cH:94]1.[c:95]1([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)[cH:109][cH:110][cH:111][cH:112][cH:113]1>>[CH3:7][N:8]([C:9]([O:10][C:11]([CH3:12])([CH3:13])[CH3:14])=[O:15])[c:16]1[cH:17][cH:18][c:19](-[c:32]2[cH:33][c:34]([NH:45][C:46](=[O:47])[c:48]3[cH:49][n:50][cH:51][c:52](-[c:54]4[cH:55][cH:56][cH:57][cH:58][cH:59]4)[cH:53]3)[c:35]([C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])[cH:43][cH:44]2)[cH:20][cH:21]1