HRID310601

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID4574913

未命名化合物

结构：CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1

HCID11618717

2-Di-tert-butylphosphino-2',4',6'-triisopropylbiphenyl

C29H45P

HCID16115439

4-[4-(Trifluoromethoxy)phenoxy]piperidine

C12H14F3NO2

HCID71059322

未命名化合物

PRODUCTS

生成物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：CC(O)(CO)COc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1

HCID53345566

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9622d81d0eb0469da2e8113073f13711
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[Br:1][c:2]1[cH:3][cH:4][c:5]([O:6][CH2:7][C:8]([CH2:9][OH:10])([OH:11])[CH3:12])[cH:13][cH:14]1.[C:33]([P:34]([C:35]([CH3:36])([CH3:37])[CH3:38])[c:39]1[cH:40][cH:41][cH:42][cH:43][c:44]1-[c:45]1[c:46]([CH:47]([CH3:48])[CH3:49])[cH:50][c:51]([CH:52]([CH3:53])[CH3:54])[cH:55][c:56]1[CH:57]([CH3:58])[CH3:59])([CH3:60])([CH3:61])[CH3:62].[CH3:139][c:140]1[cH:141][cH:142][cH:143][cH:144][cH:145]1.[CH3:63][C:64]([CH3:65])([O-:66])[CH3:67].[Cl-:69].[F:15][C:16]([O:17][c:18]1[cH:19][cH:20][c:21]([O:22][CH:23]2[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]2)[cH:29][cH:30]1)([F:31])[F:32].[NH4+:70].[Na+:68].[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: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.[OH2:71].[Pd:83].[Pd:84].[c:72]1([CH3:82])[cH:73][cH:74][c:75]([S:78](=[O:79])(=[O:80])[OH:81])[cH:76][cH:77]1>>[c:2]1([N:26]2[CH2:25][CH2:24][CH:23]([O:22][c:21]3[cH:20][cH:19][c:18]([O:17][C:16]([F:15])([F:31])[F:32])[cH:30][cH:29]3)[CH2:28][CH2:27]2)[cH:3][cH:4][c:5]([O:6][CH2:7][C:8]([CH2:9][OH:10])([OH:11])[CH3:12])[cH:13][cH:14]1.[c:72]1([CH3:82])[cH:73][cH:74][c:75]([S:78](=[O:79])(=[O:80])[OH:81])[cH:76][cH:77]1