HRID665208

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID263

1-Butanol

C4H10O

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID8857

Ethyl acetate

C4H8O2

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

结构：CC(C)(C)c1ccc2c(c1)OCCN(c1cccc(Br)c1C=O)C2=O

HCID59548535

未命名化合物

PRODUCTS

生成物

结构：Cn1cc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O

HCID59548523

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-96a7fd7963ba49e6be9d8ab490a11f22
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

[Br:1][c:2]1[c:3]([CH:4]=[O:5])[c:6]([N:10]2[CH2:11][CH2:12][O:13][c:14]3[c:15]([cH:18][cH:19][c:20]([C:22]([CH3:23])([CH3:24])[CH3:25])[cH:21]3)[C:16]2=[O:17])[cH:7][cH:8][cH:9]1.[CH2:66]([OH:67])[CH2:68][CH2:69][CH3:70].[CH3:26][n:27]1[c:28](=[O:57])[c:29]([NH:42][c:43]2[n:44][cH:45][c:46]([C:49](=[O:50])[N:51]3[CH2:52][CH2:53][O:54][CH2:55][CH2:56]3)[cH:47][cH:48]2)[cH:30][c:31]([B:33]2[O:34][C:35]([CH3:36])([CH3:37])[C:38]([CH3:39])([CH3:40])[O:41]2)[cH:32]1.[CH3:71][CH2:72][O:73][C:74](=[O:75])[CH3:76].[K+:63].[K+:64].[K+:65].[OH2:77].[P:58]([O-:59])([O-:60])([O-:61])=[O:62]>>[c:2]1(-[c:31]2[cH:30][c:29]([NH:42][c:43]3[n:44][cH:45][c:46]([C:49](=[O:50])[N:51]4[CH2:52][CH2:53][O:54][CH2:55][CH2:56]4)[cH:47][cH:48]3)[c:28](=[O:57])[n:27]([CH3:26])[cH:32]2)[c:3]([CH:4]=[O:5])[c:6]([N:10]2[CH2:11][CH2:12][O:13][c:14]3[c:15]([cH:18][cH:19][c:20]([C:22]([CH3:23])([CH3:24])[CH3:25])[cH:21]3)[C:16]2=[O:17])[cH:7][cH:8][cH:9]1