HRID2160202

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID263

1-Butanol

C4H10O

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

结构：CC(=O)OCc1c(Br)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O

HCID59216426

2-[2-[(Acetyloxy)methyl]-3-bromophenyl]-6-(1,1-dimethylethyl)-3,4-dihydro-1(2H)-isoquinolinone

C22H24BrNO3

结构：Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O

HCID59216466

未命名化合物

PRODUCTS

生成物

结构：CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O

HCID59216446

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-175de359bee24b9bbafcc39dc13f06dd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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