HRID2330415

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID10240948

未命名化合物

HCID59703899

未命名化合物

PRODUCTS

生成物

结构：CC1(C)OCC(CONC(=O)c2sc3cnccc3c2Nc2ccc(Br)cc2F)O1

HCID178431464

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c4028cd3a5dc4157afa81c4a3e4e084b
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

[Br:1][c:2]1[cH:3][c:4]([F:23])[c:5]([NH:8][c:9]2[c:10]([C:18]([O:20][CH2:19][CH3:21])=[O:22])[s:11][c:12]3[cH:13][n:14][cH:15][cH:16][c:17]23)[cH:6][cH:7]1.[CH2:66]1[O:67][CH2:68][CH2:69][CH2:70]1.[CH3:26][C:27]1([CH3:35])[O:28][CH2:29][CH:30]([CH2:32][O:33][NH2:34])[O:31]1.[CH3:36][CH2:37][N:38]=[C:39]=[N:40][CH2:41][CH2:42][CH2:43][N:44]([CH3:45])[CH3:46].[CH3:71][CH2:72][O:73][C:74](=[O:75])[CH3:76].[CH3:77][CH2:78][OH:79].[CH:57]([N:58]([CH2:59][CH3:60])[CH:61]([CH3:62])[CH3:63])([CH3:64])[CH3:65].[Na+:25].[OH-:24].[OH:47][n:48]1[c:49]2[c:50]([cH:51][cH:52][cH:53][cH:54]2)[n:55][n:56]1>>[Br:1][c:2]1[cH:3][c:4]([F:23])[c:5]([NH:8][c:9]2[c:10]([C:18](=[O:20])[NH:34][O:33][CH2:32][CH:30]3[CH2:29][O:28][C:27]([CH3:26])([CH3:35])[O:31]3)[s:11][c:12]3[cH:13][n:14][cH:15][cH:16][c:17]23)[cH:6][cH:7]1