HRID1535821

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID5975

Cyanide

CN-

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

4 次

HCID23938

Palladium

HCID32051

Zinc (II) cation

Zn+2

HCID59403519

tert-Butyl 9-bromo-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

C14H18BrNO3

PRODUCTS

生成物

HCID54757009

tert-Butyl 9-cyano-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

C15H18N2O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-480c9f9f38b44caf96ea5c62e56e79cb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[Br:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:12]1[O:11][CH2:10][CH2:9][N:8]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:7]2.[C-:31]#[N:32].[C-:34]#[N:35].[CH3:20][N:21]([CH3:22])[CH:23]=[O:24].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH3:30].[Pd:36].[Zn+2:33].[c:37]1([P:38]([c:39]2[cH:40][cH:41][cH:42][cH:43][cH:44]2)[c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)[cH:51][cH:52][cH:53][cH:54][cH:55]1.[c:56]1([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)[cH:70][cH:71][cH:72][cH:73][cH:74]1.[c:75]1([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)[cH:89][cH:90][cH:91][cH:92][cH:93]1.[c:94]1([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)[cH:108][cH:109][cH:110][cH:111][cH:112]1>>[c:2]1([C:20]#[N:21])[cH:3][cH:4][cH:5][c:6]2[c:12]1[O:11][CH2:10][CH2:9][N:8]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:7]2