HRID1567915

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID95417

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

C17H14O

3 次

HCID351770

2-Amino-5-methyl-thiazole

C4H6N2S

结构：CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21

HCID636044

1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)

C39H32OP2

结构：O=C(Nc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1)C1CC1

HCID46864056

N-{4-[(4,6-Dichloropyrimidin-2-yl)sulfanyl]phenyl}cyclopropanecarboxamide

C14H11Cl2N3OS

PRODUCTS

生成物

结构：Cc1cnc(Nc2cc(Cl)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1

HCID59420771

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3f59b688c61d4b86aca7d291621b14af
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

[Cl:1][c:2]1[n:3][c:4]([S:9][c:10]2[cH:11][cH:12][c:13]([NH:16][C:17](=[O:18])[CH:19]3[CH2:20][CH2:21]3)[cH:14][cH:15]2)[n:5][c:6]([Cl:8])[cH:7]1.[NH2:22][c:23]1[s:24][c:25]([CH3:28])[cH:26][n:27]1.[Na+:71].[Na+:72].[O-:73][C:74](=[O:75])[O-:76].[O:103]=[C:104]([CH:105]=[CH:106][c:107]1[cH:108][cH:109][cH:110][cH:111][cH:112]1)[CH:113]=[CH:114][c:115]1[cH:116][cH:117][cH:118][cH:119][cH:120]1.[O:121]=[C:122]([CH:123]=[CH:124][c:125]1[cH:126][cH:127][cH:128][cH:129][cH:130]1)[CH:131]=[CH:132][c:133]1[cH:134][cH:135][cH:136][cH:137][cH:138]1.[O:77]1[CH2:78][CH2:79][O:80][CH2:81][CH2:82]1.[O:85]=[C:86]([CH:87]=[CH:88][c:89]1[cH:90][cH:91][cH:92][cH:93][cH:94]1)[CH:95]=[CH:96][c:97]1[cH:98][cH:99][cH:100][cH:101][cH:102]1.[Pd:83].[Pd:84].[c:29]1([P:30]([c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[c:37]2[c:38]3[c:62]([cH:63][cH:64][cH:65]2)[C:59]([CH3:60])([CH3:61])[c:41]2[c:40]([c:45]([P:46]([c:47]4[cH:48][cH:49][cH:50][cH:51][cH:52]4)[c:53]4[cH:54][cH:55][cH:56][cH:57][cH:58]4)[cH:44][cH:43][cH:42]2)[O:39]3)[cH:66][cH:67][cH:68][cH:69][cH:70]1>>[c:2]1([NH:22][c:23]2[s:24][c:25]([CH3:28])[cH:26][n:27]2)[n:3][c:4]([S:9][c:10]2[cH:11][cH:12][c:13]([NH:16][C:17](=[O:18])[CH:19]3[CH2:20][CH2:21]3)[cH:14][cH:15]2)[n:5][c:6]([Cl:8])[cH:7]1