HRID214045

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID2734706

4-(Hydroxymethyl)phenylboronic acid

C7H9BO3

结构：CC1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccccc12

HCID76610681

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：CC1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2ccccc12

HCID25154077

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a2814fef43a3453c8e3acc2a34c52ac3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[CH3:51][CH2:52][O:53][C:54](=[O:55])[CH3:56].[Cl:1][c:2]1[n:3][n:4][c:5]([N:12]2[CH:13]([CH3:26])[CH2:14][N:15]([C:18](=[O:19])[c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:16][CH2:17]2)[c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]12.[Na+:38].[Na+:39].[O-:40][C:41](=[O:42])[O-:43].[OH:27][CH2:28][c:29]1[cH:30][cH:31][c:32]([B:35]([OH:36])[OH:37])[cH:33][cH:34]1.[cH:57]1[cH:58][cH:59][c:60]([P:61]([Pd:62]([P:63]([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)[c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)([P:82]([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)[c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)[P:101]([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)[c:126]2[cH:127][cH:128][cH:129][cH:130][cH:131]2)[cH:132][cH:133]1>>[c:2]1(-[c:32]2[cH:31][cH:30][c:29]([CH2:28][OH:27])[cH:34][cH:33]2)[n:3][n:4][c:5]([N:12]2[CH:13]([CH3:26])[CH2:14][N:15]([C:18](=[O:19])[c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:16][CH2:17]2)[c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]12