HRID2123361

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID14284

N,N-Dimethylpyridin-4-amine

C7H10N2

HCID15908

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

C8H17N3

结构：O=C1OC(Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NOC(CO)C3)nc2)c(F)c1

HCID18442958

未命名化合物

HCID18442970

未命名化合物

PRODUCTS

生成物

结构：COC(=O)N(C)CCCC(=O)OCC1CC(c2ccc(-c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)cn2)=NO1

HCID178502096

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4ef46ffbc00843e99931c39745bbf4ce
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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