HRID180102

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

3 次

HCID259

Bromide

Br-

HCID813

Potassium cation

K+

HCID8857

Ethyl acetate

C4H8O2

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID16028

Tetrabutylammonium

C16H36N+

结构：CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1

HCID91601

Tris(2,4-di-tert-butylphenyl) phosphite

C42H63O3P

HCID105144

Palladium(2+)

Pd+2

HCID68545636

未命名化合物

结构：CN(C)Cc1nc(NC(=O)Cc2ccc(Br)cc2F)sc1C1(C)CC1

HCID86634311

未命名化合物

PRODUCTS

生成物

结构：CN(C)Cc1nc(NC(=O)Cc2ccc(-c3cnc4cc(-c5ccncc5)ccn34)cc2F)sc1C1(C)CC1

HCID11853469

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-15d9cb9cde2b4d74a4783d8a216c678b
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

[Br-:92].[Br:1][c:2]1[cH:3][c:4]([F:25])[c:5]([CH2:8][C:9](=[O:10])[NH:11][c:12]2[s:13][c:14]([C:21]3([CH3:24])[CH2:22][CH2:23]3)[c:15]([CH2:17][N:18]([CH3:19])[CH3:20])[n:16]2)[cH:6][cH:7]1.[C:46]([c:47]1[cH:48][c:49]([C:50]([CH3:51])([CH3:52])[CH3:53])[cH:54][cH:55][c:56]1[O:57][P:58]([O:59][c:60]1[cH:61][cH:62][c:63]([C:64]([CH3:65])([CH3:66])[CH3:67])[cH:68][c:69]1[C:70]([CH3:71])([CH3:72])[CH3:73])[O:74][c:75]1[cH:76][cH:77][c:78]([C:79]([CH3:80])([CH3:81])[CH3:82])[cH:83][c:84]1[C:85]([CH3:86])([CH3:87])[CH3:88])([CH3:89])([CH3:90])[CH3:91].[CH3:110][CH2:111][O:112][C:113](=[O:114])[CH3:115].[CH3:125][N:126]1[CH2:127][CH2:128][CH2:129][C:130]1=[O:131].[CH3:42][C:43](=[O:44])[O-:45].[CH3:93][CH2:94][CH2:95][CH2:96][N+:97]([CH2:98][CH2:99][CH2:100][CH3:101])([CH2:102][CH2:103][CH2:104][CH3:105])[CH2:106][CH2:107][CH2:108][CH3:109].[K+:41].[O-:117][C:118]([CH3:119])=[O:120].[O-:121][C:122]([CH3:123])=[O:124].[Pd+2:116].[n:26]1[cH:27][cH:28][c:29](-[c:32]2[cH:33][c:34]3[n:35]([cH:36][cH:37]2)[cH:38][cH:39][n:40]3)[cH:30][cH:31]1>>[c:2]1(-[c:38]2[n:35]3[c:34]([cH:33][c:32](-[c:29]4[cH:28][cH:27][n:26][cH:31][cH:30]4)[cH:37][cH:36]3)[n:40][cH:39]2)[cH:3][c:4]([F:25])[c:5]([CH2:8][C:9](=[O:10])[NH:11][c:12]2[s:13][c:14]([C:21]3([CH3:24])[CH2:22][CH2:23]3)[c:15]([CH2:17][N:18]([CH3:19])[CH3:20])[n:16]2)[cH:6][cH:7]1