HRID1201631

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID81184

1,8-Diazabicyclo[5.4.0]undec-7-ene

C9H16N2

HCID166653

Hydride

H-

反应SMILES：N#Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1

HCID494155

3-((Triphenylphosphoranyl)methyl)benzonitrile

C26H21NP+

HCID3806114

未命名化合物

HCID16686348

未命名化合物

反应SMILES：COC(=O)C(Cc1ccc(OC2CCN(C(=O)OCc3ccccc3)CC2)cc1)NC(=O)OC(C)(C)C

HCID178499943

未命名化合物

PRODUCTS

产物

反应SMILES：CC(C)(C)OC(=O)NC(C=Cc1cccc(C#N)c1)Cc1ccc(OC2CCN(C(=O)OCc3ccccc3)CC2)cc1

HCID178453363

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-cdaea06661134a64b12a0982db708c5a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应SMILES

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