HRID1139999

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID11039

Propanoic acid, 2-methyl-, methyl ester

C5H10O2

HCID23938

Palladium

HCID28486

Lithium ion

Li+

HCID83681

Tris(1,1-dimethylethyl)phosphine

C12H27P

HCID95417

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

C17H14O

2 次

HCID22263086

未命名化合物

结构：CC1CN(Cc2ccc(Br)cc2)CC(C)N1C(=O)OC(C)(C)C

HCID178430236

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C(C)(C)c1ccc(CN2CC(C)N(C(=O)OC(C)(C)C)C(C)C2)cc1

HCID178500099

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d6e9736b8e674c8989ad84164600b09e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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