HRID2331440

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID95417

1,5-Diphenyl-1,4-pentadien-3-one

C17H14O

3 次

HCID2776398

3,4-Dihydro-2H-1,5-benzodioxepin-7-ylboronic acid

C9H11BO4

HCID59710025

未命名化合物

PRODUCTS

生成物

结构：c1ccc(-c2nn3c(c2-c2ccc4c(c2)OCCCO4)CCC3)nc1

HCID10336919

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-abc0fdd486e244e3bdf09c35528b144c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[Br:1][c:2]1[c:3]2[n:4]([n:5][c:6]1-[c:7]1[n:8][cH:9][cH:10][cH:11][cH:12]1)[CH2:13][CH2:14][CH2:15]2.[C:30](=[O:31])([O-:32])[O-:33].[CH2:36]1[O:37][CH2:38][CH2:39][CH2:40]1.[K+:34].[K+:35].[O:16]1[c:17]2[c:18]([cH:23][c:24]([B:27]([OH:28])[OH:29])[cH:25][cH:26]2)[O:19][CH2:20][CH2:21][CH2:22]1.[O:41]=[CH:42][N:43]([CH3:44])[CH3:45].[O:48]=[C:49]([CH:50]=[CH:51][c:52]1[cH:53][cH:54][cH:55][cH:56][cH:57]1)[CH:58]=[CH:59][c:60]1[cH:61][cH:62][cH:63][cH:64][cH:65]1.[O:66]=[C:67]([CH:68]=[CH:69][c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1)[CH:76]=[CH:77][c:78]1[cH:79][cH:80][cH:81][cH:82][cH:83]1.[O:84]=[C:85]([CH:86]=[CH:87][c:88]1[cH:89][cH:90][cH:91][cH:92][cH:93]1)[CH:94]=[CH:95][c:96]1[cH:97][cH:98][cH:99][cH:100][cH:101]1.[Pd:46].[Pd:47]>>[c:2]1(-[c:24]2[cH:23][c:18]3[c:17]([cH:26][cH:25]2)[O:16][CH2:22][CH2:21][CH2:20][O:19]3)[c:3]2[n:4]([n:5][c:6]1-[c:7]1[n:8][cH:9][cH:10][cH:11][cH:12]1)[CH2:13][CH2:14][CH2:15]2