HRID1236700

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6328

Methyl iodide

CH3I

HCID6344

Dichloromethane

CH2Cl2

HCID6395

Methanesulfonic acid

CH4O3S

HCID81531

Diisopropylethylamine

C8H19N

结构：FC(F)(F)c1cccc(CN(CCCOc2cccc(N3CCNCC3)c2)CC(c2ccccc2)c2ccccc2)c1Cl

HCID59701425

未命名化合物

PRODUCTS

生成物

HCID6395

Methanesulfonic acid

CH4O3S

结构：CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)CC1

HCID59701409

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1e63761d4a5547e38eaff73f90c5b68d
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

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