HRID93208

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID813

Potassium cation

K+

HCID962

Water

H2O

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

结构：CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(=O)[O-])nn3CCO)CC4)c2)CC1

HCID59454365

未命名化合物

HCID178526063

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1

HCID49792852

Onvansertib

C24H27F3N8O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b0f4c07ea07d457c901c4653f271ec7b
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

[CH3:40][CH2:41][N:42]=[C:43]=[N:44][CH2:45][CH2:46][CH2:47][N:48]([CH3:49])[CH3:50].[K+:39].[NH4+:63].[OH2:64].[OH:1][CH2:2][CH2:3][n:4]1[n:5][c:6]([C:36](=[O:37])[O-:38])[c:7]2[c:16]1-[c:15]1[c:10]([cH:11][n:12][c:13]([NH:17][c:18]3[c:19]([O:31][C:32]([F:33])([F:34])[F:35])[cH:20][cH:21][c:22]([N:24]4[CH2:25][CH2:26][N:27]([CH3:30])[CH2:28][CH2:29]4)[cH:23]3)[n:14]1)[CH2:9][CH2:8]2.[n:51]1([C:52]([O-:53])=[O:54])[c:55]2[cH:56][cH:57][cH:58][cH:59][c:60]2[n:61][n:62]1>>[OH:1][CH2:2][CH2:3][n:4]1[n:5][c:6]([C:36](=[O:38])[NH2:42])[c:7]2[c:16]1-[c:15]1[c:10]([cH:11][n:12][c:13]([NH:17][c:18]3[c:19]([O:31][C:32]([F:33])([F:34])[F:35])[cH:20][cH:21][c:22]([N:24]4[CH2:25][CH2:26][N:27]([CH3:30])[CH2:28][CH2:29]4)[cH:23]3)[n:14]1)[CH2:9][CH2:8]2