HRID168924

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(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O

HCID59473769

未命名化合物

结构：CN(C)CC(C)(C)Oc1ccc(Nc2cc(Cl)nn(C)c2=O)nc1

HCID66742905

未命名化合物

PRODUCTS

生成物

结构：CC(=O)OCc1c(-c2cc(Nc3ccc(OC(C)(C)CN(C)C)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O

HCID66742542

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ee260d9b63764b7aa20b82cdafea27b4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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