HRID2133511

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

结构：CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1

HCID53216820

tert-Butyl 4-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine-1-carboxylate

C22H35BN2O4

结构：O=[N+]([O-])c1ccc(Oc2ccnc3cc(I)sc23)c(F)c1

HCID59457661

未命名化合物

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(Cc2ccc(-c3cc4nccc(Oc5ccc([N+](=O)[O-])cc5F)c4s3)cc2)CC1

HCID59457671

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f3af60af0a4a4b46b732672f487c754e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:140][O:141][CH2:142][CH2:143][O:144][CH3:145].[CH3:1][C:2]1([CH3:3])[C:4]([CH3:5])([CH3:6])[O:7][B:8]([c:9]2[cH:10][cH:11][c:12]([CH2:13][N:14]3[CH2:15][CH2:16][N:17]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:18][CH2:19]3)[cH:27][cH:28]2)[O:29]1.[CH3:57][CH2:58][O:59][C:60]([CH3:61])=[O:62].[F:30][c:31]1[c:32]([O:33][c:34]2[c:35]3[c:36]([n:37][cH:38][cH:39]2)[cH:40][c:41]([I:43])[s:42]3)[cH:44][cH:45][c:46]([N+:48](=[O:49])[O-:50])[cH:47]1.[Na+:55].[O-:51][C:52]([OH:53])=[O:54].[OH2:56].[cH:63]1[cH:64][cH:65][c:66]([P:67]([Pd:68]([P:69]([c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)([c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)[c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)([P:88]([c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)([c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)[c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[P:107]([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)([c:126]2[cH:127][cH:128][cH:129][cH:130][cH:131]2)[c:132]2[cH:133][cH:134][cH:135][cH:136][cH:137]2)[cH:138][cH:139]1>>[c:9]1(-[c:41]2[cH:40][c:36]3[c:35]([c:34]([O:33][c:32]4[c:31]([F:30])[cH:47][c:46]([N+:48](=[O:49])[O-:50])[cH:45][cH:44]4)[cH:39][cH:38][n:37]3)[s:42]2)[cH:10][cH:11][c:12]([CH2:13][N:14]2[CH2:15][CH2:16][N:17]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:18][CH2:19]2)[cH:27][cH:28]1