HRID1235633

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8071

未命名化合物

PRODUCTS

生成物

结构：CC(c1ccc(-c2ncc(C(C)(C)O)cn2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O

HCID178435857

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ddc702b8485940daa838450cdaf183af
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:52][O:53][CH2:54][CH2:55][O:56][CH3:57].[CH3:58][CH2:59][OH:60].[Cl:1][c:2]1[n:3][cH:4][c:5]([C:8]([CH3:9])([CH3:10])[OH:11])[cH:6][n:7]1.[Na+:51].[O-:47][C:48]([OH:49])=[O:50].[OH:12][C:13]([CH2:14][C:15]1([c:39]2[cH:40][cH:41][cH:42][cH:43][cH:44]2)[CH2:16][CH2:17][N:18]([CH:22]([CH3:23])[c:24]2[cH:25][cH:26][c:27]([B:30]3[O:31][C:32]([CH3:33])([CH3:34])[C:35]([CH3:36])([CH3:37])[O:38]3)[cH:28][cH:29]2)[C:19](=[O:21])[O:20]1)([CH3:45])[CH3:46].[cH:61]1[cH:62][cH:63][c:64]([P:65]([Pd:66]([P:67]([c:68]2[cH:69][cH:70][cH:71][cH:72][cH:73]2)([c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)[c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)([P:86]([c:87]2[cH:88][cH:89][cH:90][cH:91][cH:92]2)([c:93]2[cH:94][cH:95][cH:96][cH:97][cH:98]2)[c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)[P:105]([c:106]2[cH:107][cH:108][cH:109][cH:110][cH:111]2)([c:112]2[cH:113][cH:114][cH:115][cH:116][cH:117]2)[c:118]2[cH:119][cH:120][cH:121][cH:122][cH:123]2)([c:124]2[cH:125][cH:126][cH:127][cH:128][cH:129]2)[c:130]2[cH:131][cH:132][cH:133][cH:134][cH:135]2)[cH:136][cH:137]1>>[c:2]1(-[c:27]2[cH:26][cH:25][c:24]([CH:22]([N:18]3[CH2:17][CH2:16][C:15]([CH2:14][C:13]([OH:12])([CH3:45])[CH3:46])([c:39]4[cH:40][cH:41][cH:42][cH:43][cH:44]4)[O:20][C:19]3=[O:21])[CH3:23])[cH:29][cH:28]2)[n:3][cH:4][c:5]([C:8]([CH3:9])([CH3:10])[OH:11])[cH:6][n:7]1