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Sodium Ion → 4'-({7-Butyl-4-[trans-4-(2-hydroxy-1-methylpropoxy)cyclohexyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

HRID 667339
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인쇄 미리보기

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HRID 667339 반응식
[B:51]([F:52])([F:53])[F:54].[C:42]([BH3-:43])#[N:44].[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[c:6]([CH2:27][c:28]2[cH:29][cH:30][c:31](-[c:34]3[c:35]([C:40]#[N:41])[cH:36][cH:37][cH:38][cH:39]3)[cH:32][cH:33]2)[c:7](=[O:26])[n:8]([CH:14]2[CH2:15][CH2:16][C:17]3([O:18][CH:19]([CH3:23])[CH:20]([CH3:22])[O:21]3)[CH2:24][CH2:25]2)[c:9]2[n:10]1[n:11][cH:12][n:13]2.[CH2:46]([O:47][CH2:48][CH3:49])[CH3:50].[CH3:60][CH2:61][O:62][C:63](=[O:64])[CH3:65].[Na+:45].[O:55]1[CH2:56][CH2:57][CH2:58][CH2:59]1>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[c:6]([CH2:27][c:28]2[cH:29][cH:30][c:31](-[c:34]3[c:35]([C:40]#[N:41])[cH:36][cH:37][cH:38][cH:39]3)[cH:32][cH:33]2)[c:7](=[O:26])[n:8]([CH:14]2[CH2:15][CH2:16][CH:17]([O:18][CH:19]([CH:20]([OH:21])[CH3:22])[CH3:23])[CH2:24][CH2:25]2)[c:9]2[n:10]1[n:11][cH:12][n:13]2
참가 물질출처 및 근거반응 노트

참가 물질

8

반응물 7

HCID 923Sodium IonHCID 3283Diethyl EtherHCID 6356Boron trifluorideHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 498716Cyano-borohydrideHCID 670090124'-{[7-Butyl-4-(2,3-dimethyl-1,4-dioxaspiro[4.5]dec-8-yl)-5-oxo-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile

생성물 1

HCID 670084744'-({7-Butyl-4-[trans-4-(2-hydroxy-1-methylpropoxy)cyclohexyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

출처 및 근거

ORD 기록
ord-453c0f5110bb473a92a703cb5aed67b2
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI
10.1039/C8SC04228D

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