HRID2313694

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID260

Hydrogen Bromide

BrH

HCID1140

Toluene

C7H8

HCID6386

tert-Butyl alcohol

C4H10O

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID123414

未命名化合物

结构：O=C(O)c1cccnc1CN1C(=O)C2(COc3cc4c(cc32)OCCO4)c2ccccc21

HCID59352223

未命名化合物

PRODUCTS

生成物

HCID260

Hydrogen Bromide

BrH

结构：Nc1cccnc1CN1C(=O)C2(COc3cc4c(cc32)OCCO4)c2ccccc21

HCID59352517

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-daa6b9233c68437f9c0da805d3f624c2
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

[BrH:64].[CH3:52][CH2:53][N:54]([CH2:55][CH3:56])[CH2:57][CH3:58].[CH3:59][C:60]([OH:61])([CH3:62])[CH3:63].[CH3:65][C:66](=[O:67])[OH:68].[CH3:69][CH2:70][O:71][C:72](=[O:73])[CH3:74].[CH3:75][c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1.[O:1]=[C:2]1[N:3]([CH2:23][c:24]2[n:25][cH:26][cH:27][cH:28][c:29]2[C:30]([OH:31])=[O:32])[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[C:10]12[CH2:11][O:12][c:13]1[cH:14][c:15]3[c:16]([cH:21][c:22]12)[O:17][CH2:18][CH2:19][O:20]3.[P:33](=[O:36])([O:37][c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1)([O:44][c:45]1[cH:46][cH:47][cH:48][cH:50][cH:51]1)[N:49]=[N+:34]=[N-:35]>>[BrH:64].[O:1]=[C:2]1[N:3]([CH2:23][c:24]2[n:25][cH:26][cH:27][cH:28][c:29]2[NH2:49])[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[C:10]12[CH2:11][O:12][c:13]1[cH:14][c:15]3[c:16]([cH:21][c:22]12)[O:17][CH2:18][CH2:19][O:20]3