HRID677214

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID260

Hydrogen Bromide

BrH

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID8471

Triethylamine

C6H15N

HCID15413

Methyl tert-butyl ether

C5H12O

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID14594132

Thietan-3-amine

C3H7NS

结构：O=C(O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F

HCID58270992

未命名化合物

PRODUCTS

生成物

结构：O=C(NC1CSC1)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F

HCID58271002

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d1b33fcd8be94c7abcb14583095cc0fa
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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