HRID1546769

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID8028

Tetrahydrofuran

C4H8O

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+

结构：COC(=O)NC(C(=O)N1CN(CC(F)(F)F)CC1C(=O)OC)C(C)C

HCID66620176

未命名化合物

PRODUCTS

生成物

结构：COC(=O)NC(C(=O)N1CN(CC(F)(F)F)CC1C(=O)NCC(=O)c1ccc(Br)cc1)C(C)C

HCID66620808

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2e07969504fb44eba9d0f26d7feb06ca
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH2:74]1[O:75][CH2:76][CH2:77][CH2:78]1.[CH3:1][O:2][C:3](=[O:4])[CH:5]1[N:6]([C:15]([CH:16]([CH:17]([CH3:18])[CH3:19])[NH:20][C:21](=[O:22])[O:23][CH3:24])=[O:25])[CH2:7][N:8]([CH2:10][C:11]([F:12])([F:13])[F:14])[CH2:9]1.[CH3:79][OH:80].[CH:53]([N:54]([CH2:55][CH3:56])[CH:57]([CH3:58])[CH3:59])([CH3:60])[CH3:61].[ClH:28].[ClH:62].[Li+:27].[NH2:63][CH2:64][C:65](=[O:66])[c:67]1[cH:68][cH:69][c:70]([Br:73])[cH:71][cH:72]1.[OH-:26].[P-:29]([F:30])([F:31])([F:32])([F:33])([F:34])[F:35].[n:36]1([O:37][C:38]([N:39]([CH3:40])[CH3:41])=[N+:42]([CH3:43])[CH3:44])[c:45]2[n:46][cH:47][cH:48][cH:49][c:50]2[n:51][n:52]1>>[C:3](=[O:4])([CH:5]1[N:6]([C:15]([CH:16]([CH:17]([CH3:18])[CH3:19])[NH:20][C:21](=[O:22])[O:23][CH3:24])=[O:25])[CH2:7][N:8]([CH2:10][C:11]([F:12])([F:13])[F:14])[CH2:9]1)[NH:63][CH2:64][C:65](=[O:66])[c:67]1[cH:68][cH:69][c:70]([Br:73])[cH:71][cH:72]1