HRID2341730

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID56971658

未命名化合物

结构：O=C1CC2(CCNCC2)Oc2ccc(-c3cncc(Br)c3)cc21

HCID66649385

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(Br)c4)ccc2O3)cc2c1c(C)cn2C1CC1

HCID24966800

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9281f5efc4bc4638b71f9751bcf2caf0
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:28][c:29]1[cH:30][c:31](-[c:35]2[cH:36][c:37]3[c:42]([cH:43][cH:44]2)[O:41][C:40]2([CH2:39][C:38]3=[O:50])[CH2:45][CH2:46][NH:47][CH2:48][CH2:49]2)[cH:32][n:33][cH:34]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH3:7].[CH3:61][CH2:62][O:63][C:64](=[O:65])[CH3:66].[CH:8]1([n:11]2[cH:12][c:13]([CH3:25])[c:14]3[c:15]([O:23][CH3:24])[cH:16][c:17]([C:20](=[O:21])[OH:22])[cH:18][c:19]23)[CH2:9][CH2:10]1.[ClH:26].[ClH:27].[O:67]=[CH:68][N:69]([CH3:70])[CH3:71].[OH:51][n:52]1[c:53]2[c:54]([cH:55][cH:56][cH:57][cH:58]2)[n:59][n:60]1>>[CH:8]1([n:11]2[cH:12][c:13]([CH3:25])[c:14]3[c:15]([O:23][CH3:24])[cH:16][c:17]([C:20](=[O:22])[N:47]4[CH2:46][CH2:45][C:40]5([CH2:39][C:38](=[O:50])[c:37]6[cH:36][c:35](-[c:31]7[cH:30][c:29]([Br:28])[cH:34][n:33][cH:32]7)[cH:44][cH:43][c:42]6[O:41]5)[CH2:49][CH2:48]4)[cH:18][c:19]23)[CH2:9][CH2:10]1