HRID114778

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID21639

2-Amino-1-(4-bromophenyl)ethanone

C8H8BrNO

HCID28486

Lithium ion

Li+

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

HCID14842640

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CC(C#N)CC1C(=O)NCC(=O)c1ccc(Br)cc1

HCID66621386

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e69e006ced994790a1d8a86126dcb499
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:16]([CH3:17])([CH3:18])([CH3:19])[O:20][C:21](=[O:22])[N:23]1[CH:24]([C:30](=[O:31])[OH:32])[CH2:25][CH:26]([C:28]#[N:29])[CH2:27]1.[CH3:66][OH:67].[CH3:73][CH2:74][O:75][C:76](=[O:77])[CH3:78].[CH:33]([N:34]([CH:35]([CH3:36])[CH3:37])[CH2:38][CH3:39])([CH3:40])[CH3:41].[ClH:15].[Li+:2].[NH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11]([Br:14])[cH:12][cH:13]1.[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[OH-:1].[OH2:3].[P-:42]([F:43])([F:44])([F:45])([F:46])([F:47])[F:48].[n:49]1([O:50][C:51]([N:52]([CH3:53])[CH3:54])=[N+:55]([CH3:56])[CH3:57])[c:58]2[n:59][cH:60][cH:61][cH:62][c:63]2[n:64][n:65]1>>[NH:4]([CH2:5][C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11]([Br:14])[cH:12][cH:13]1)[C:30]([CH:24]1[N:23]([C:21]([O:20][C:16]([CH3:17])([CH3:18])[CH3:19])=[O:22])[CH2:27][CH:26]([C:28]#[N:29])[CH2:25]1)=[O:31]