HRID158566

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

3 次

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID3732841

2-(Methylsulfonyl)acetic acid

C3H6O4S

结构：NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21

HCID69329244

未命名化合物

PRODUCTS

生成物

结构：CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21

HCID57597390

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-53a023b70dce42ba92860fc895212e4e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:44]([N:45]=[C:46]=[N:47][CH2:48][CH2:49][CH2:50][N:51]([CH3:52])[CH3:53])[CH3:54].[CH3:35][S:36](=[O:37])(=[O:38])[CH2:39][C:40](=[O:41])[OH:42].[CH3:67][N:68]([CH3:69])[CH:70]=[O:71].[CH3:72][CH2:73][N:74]([CH2:75][CH3:76])[CH2:77][CH3:78].[ClH:1].[ClH:2].[ClH:43].[NH2:3][CH2:4][CH2:5][n:6]1[cH:7][cH:8][c:9]2[n:10][cH:11][n:12][c:13]([NH:15][c:16]3[cH:17][c:18]([Cl:34])[c:19]([O:22][c:23]4[cH:24][c:25]([O:29][C:30]([F:31])([F:32])[F:33])[cH:26][cH:27][cH:28]4)[cH:20][cH:21]3)[c:14]12.[OH2:55].[OH2:66].[OH:56][n:57]1[c:58]2[cH:59][cH:60][cH:61][cH:62][c:63]2[n:64][n:65]1>>[NH:3]([CH2:4][CH2:5][n:6]1[cH:7][cH:8][c:9]2[n:10][cH:11][n:12][c:13]([NH:15][c:16]3[cH:17][c:18]([Cl:34])[c:19]([O:22][c:23]4[cH:24][c:25]([O:29][C:30]([F:31])([F:32])[F:33])[cH:26][cH:27][cH:28]4)[cH:20][cH:21]3)[c:14]12)[C:40]([CH2:39][S:36]([CH3:35])(=[O:37])=[O:38])=[O:41]