HRID2126262

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID11534

Bromoacetonitrile

C2H2BrN

HCID28486

Lithium ion

Li+

结构：COCOc1ccc(Br)cc1C(CO)(NS(=O)C(C)(C)C)c1cc(N2CCOCC2)nc(F)c1Cl

HCID178497426

未命名化合物

PRODUCTS

生成物

结构：COCOc1ccc(Br)cc1C(COCC#N)(NS(=O)C(C)(C)C)c1cc(N2CCOCC2)nc(F)c1Cl

HCID178497425

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f1294e7baf8547c0809167f638a7c68e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[Br:39][CH2:40][C:41]#[N:42].[Br:4][c:5]1[cH:6][cH:7][c:8]([O:35][CH2:36][O:37][CH3:38])[c:9]([C:11]([CH2:12][OH:13])([c:14]2[c:15]([Cl:27])[c:16]([F:26])[n:17][c:18]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:19]2)[NH:28][S:29](=[O:30])[C:31]([CH3:32])([CH3:33])[CH3:34])[cH:10]1.[CH2:45]1[O:46][CH2:47][CH2:48][CH2:49]1.[Cl-:43].[Li+:3].[NH4+:44].[OH-:2].[OH2:1]>>[Br:4][c:5]1[cH:6][cH:7][c:8]([O:35][CH2:36][O:37][CH3:38])[c:9]([C:11]([CH2:12][O:13][CH2:40][C:41]#[N:42])([c:14]2[c:15]([Cl:27])[c:16]([F:26])[n:17][c:18]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:19]2)[NH:28][S:29](=[O:30])[C:31]([CH3:32])([CH3:33])[CH3:34])[cH:10]1