HRID2349865

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID283

Formic acid, ion(1-)

CHO2-

HCID713

Formamide

CH3NO

HCID813

Potassium cation

K+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID24813

Phosphoric trichloride

Cl3OP

HCID143452

tert-Butyl piperazine-1-carboxylate

C9H18N2O2

HCID59682828

未命名化合物

HCID136024470

未命名化合物

PRODUCTS

生成物

结构：C=CC1CCc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21

HCID59682822

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-72818c56be66406199455ca67d75f35e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:54][C:55]#[N:56].[CH:14]([O-:15])=[O:16].[CH:18]([NH2:19])=[O:20].[CH:21](=[CH2:22])[CH:23]1[CH2:24][CH2:25][c:26]2[n:27][cH:28][nH:29][c:30](=[O:32])[c:31]21.[K+:39].[N:40]1([C:46](=[O:47])[O:48][C:49]([CH3:50])([CH3:51])[CH3:52])[CH2:41][CH2:42][NH:43][CH2:44][CH2:45]1.[NH2:1][C:2]1=[C:8]([C:9]([O:10][CH2:11][CH3:12])=[O:13])[CH:5]([CH:6]=[CH2:7])[CH2:4][CH2:3]1.[NH4+:17].[OH-:38].[OH2:53].[P:33]([Cl:34])([Cl:35])([Cl:36])=[O:37]>>[CH:21](=[CH2:22])[CH:23]1[CH2:24][CH2:25][c:26]2[n:27][cH:28][n:29][c:30]([N:43]3[CH2:42][CH2:41][N:40]([C:46](=[O:47])[O:48][C:49]([CH3:50])([CH3:51])[CH3:52])[CH2:45][CH2:44]3)[c:31]21