HRID95215

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID14284

N,N-Dimethylpyridin-4-amine

C7H10N2

HCID15908

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

C8H17N3

结构：O=C(Nc1ccc(N2CCNCC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F

HCID52937060

未命名化合物

HCID178524270

未命名化合物

PRODUCTS

生成物

结构：O=C(Nc1ccc(N2CCN(C(=O)C3CCC(c4nnn[nH]4)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F

HCID178522189

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4a8f87371cd04781b47be54dfc6bc05e
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

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