HRID1114098

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID6386

tert-Butyl alcohol

C4H10O

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID124611

Tributylbenzylammonium

C19H34N+

HCID3857574

Benzenesulfinate

C6H5O2S-

结构：CC1(C)C(=O)NC(=O)N1CCNc1nccc(-c2ccc(I)s2)n1

HCID60204465

未命名化合物

PRODUCTS

生成物

结构：CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCNc1nccc(-c2ccc(I)s2)n1

HCID60204516

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e5d550d29adc43ac85c129f68c933600
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

[C:35](=[O:36])([O-:37])[O-:38].[C:62]([OH:63])([CH3:64])([CH3:65])[CH3:66].[CH2:42]([N+:43]([CH2:44][CH2:45][CH2:46][CH3:47])([CH2:48][CH2:49][CH2:50][CH3:51])[CH2:52][CH2:53][CH2:54][CH3:55])[c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1.[CH3:67][c:68]1[cH:69][cH:70][cH:71][cH:72][cH:73]1.[Cl-:41].[Cs+:39].[Cs+:40].[I:1][c:2]1[cH:3][cH:4][c:5](-[c:7]2[n:8][c:9]([NH:13][CH2:14][CH2:15][N:16]3[C:17](=[O:24])[NH:18][C:19](=[O:23])[C:20]3([CH3:21])[CH3:22])[n:10][cH:11][cH:12]2)[s:6]1.[Na+:34].[c:25]1([S:31]([O-:32])=[O:33])[cH:26][cH:27][cH:28][cH:29][cH:30]1>>[I:1][c:2]1[cH:3][cH:4][c:5](-[c:7]2[n:8][c:9]([NH:13][CH2:14][CH2:15][N:16]3[C:17](=[O:24])[N:18]([CH2:35][c:25]4[cH:26][cH:27][cH:28][cH:29][cH:30]4)[C:19](=[O:23])[C:20]3([CH3:21])[CH3:22])[n:10][cH:11][cH:12]2)[s:6]1