HRID699334

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6212

Chloroform

CHCl3

HCID8028

Tetrahydrofuran

C4H8O

HCID11776

Triphenylphosphine

C18H15P

HCID72923

4-Pyridinepropanol

C8H11NO

HCID220568

Diethyl azodicarboxylate

C6H10N2O4

结构：COc1cc2c(Nc3ccc4c(c3)NCC4)c(C#N)cnc2cc1O

HCID136018407

未命名化合物

PRODUCTS

生成物

结构：COc1cc2c(Nc3ccc4c(c3)NCC4)c(C#N)cnc2cc1OCCCc1ccncc1

HCID10182454

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2b0655dd1d734a7aac9b8f633b894d6a
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

[C:68](=[O:69])([OH:70])[O-:71].[CH:79]([Cl:80])([Cl:81])[Cl:82].[ClH:67].[NH:30]1[CH2:31][CH2:32][c:33]2[cH:34][cH:35][c:36]([NH:39][c:40]3[c:41]([C:53]#[N:54])[cH:42][n:43][c:44]4[cH:45][c:46]([OH:52])[c:47]([O:50][CH3:51])[cH:48][c:49]34)[cH:37][c:38]21.[Na+:72].[O:55]=[C:56]([O:57][CH2:58][CH3:59])[N:60]=[N:61][C:62]([O:63][CH2:64][CH3:65])=[O:66].[O:74]1[CH2:75][CH2:76][CH2:77][CH2:78]1.[OH2:73].[OH:20][CH2:21][CH2:22][CH2:23][c:24]1[cH:25][cH:26][n:27][cH:28][cH:29]1.[c:1]1([P:2]([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16][cH:17][cH:18][cH:19]1>>[O:20]([CH2:21][CH2:22][CH2:23][c:24]1[cH:25][cH:26][n:27][cH:28][cH:29]1)[c:46]1[cH:45][c:44]2[n:43][cH:42][c:41]([C:53]#[N:54])[c:40]([NH:39][c:36]3[cH:35][cH:34][c:33]4[c:38]([cH:37]3)[NH:30][CH2:31][CH2:32]4)[c:49]2[cH:48][c:47]1[O:50][CH3:51]