HRID301229

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID19660

Carbonate

CO3-2

HCID34180719

tert-Butyl 4-(5-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate

C12H18BrN3O2S

结构：CC1(C)OB(c2cnc(N)c(-c3nc4ccccc4s3)c2)OC1(C)C

HCID57416513

3-(1,3-Benzothiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C18H20BN3O2S

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

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(c2ncc(-c3cnc(N)c(-c4nc5ccccc5s4)c3)s2)CC1

HCID67521214

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8a11b46f36f74e09b387a1c40ee8dc3a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[s:15][c:16]([Br:19])[cH:17][n:18]2)[CH2:12][CH2:13]1.[C:45](=[O:46])([O-:47])[O-:48].[CH3:128][O:129][CH2:130][CH2:131][O:132][CH3:133].[K+:49].[K+:50].[OH2:134].[cH:51]1[cH:52][cH:53][c:54]([P:55]([Pd:56]([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)[c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)([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)[c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)[P:95]([c:96]2[cH:97][cH:98][cH:99][cH:100][cH:101]2)([c:102]2[cH:103][cH:104][cH:105][cH:106][cH:107]2)[c:108]2[cH:109][cH:110][cH:111][cH:112][cH:113]2)([c:114]2[cH:115][cH:116][cH:117][cH:118][cH:119]2)[c:120]2[cH:121][cH:122][cH:123][cH:124][cH:125]2)[cH:126][cH:127]1.[s:20]1[c:21](-[c:29]2[c:30]([NH2:44])[n:31][cH:32][c:33]([B:35]3[O:36][C:37]([CH3:38])([CH3:39])[C:40]([CH3:41])([CH3:42])[O:43]3)[cH:34]2)[n:22][c:23]2[c:24]1[cH:25][cH:26][cH:27][cH:28]2>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[s:15][c:16](-[c:33]3[cH:32][n:31][c:30]([NH2:44])[c:29](-[c:21]4[s:20][c:24]5[c:23]([n:22]4)[cH:28][cH:27][cH:26][cH:25]5)[cH:34]3)[cH:17][n:18]2)[CH2:12][CH2:13]1