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Acetate → 6-chloro-2-(5-fluoro-2-nitrophenylamino)-9-(trans-4-hydroxycyclohexyl)-7H-purin-8(9H)-one

HRID 183351
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HRID 183351 반응식
[Br:72][c:73]1[c:74]([N+:80](=[O:81])[O-:82])[cH:75][cH:76][c:77]([F:79])[cH:78]1.[C:20](=[O:21])([O-:22])[O-:23].[CH3:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1.[Cs+:24].[Cs+:25].[NH2:1][c:2]1[n:3][c:4]([Cl:19])[c:5]2[nH:6][c:7](=[O:18])[n:8]([CH:11]3[CH2:12][CH2:13][CH:14]([OH:17])[CH2:15][CH2:16]3)[c:9]2[n:10]1.[O-:84][C:85]([CH3:86])=[O:87].[O-:88][C:89]([CH3:90])=[O:91].[Pd+2:83].[cH:26]1[cH:27][cH:28][c:29]([P:30]([c:31]2[cH:32][cH:33][c:34]3[c:35]([cH:36][cH:37][cH:38][cH:39]3)[c:40]2-[c:41]2[c:42]3[c:43]([cH:44][cH:45][cH:46][cH:47]3)[cH:48][cH:49][c:50]2[P:51]([c:52]2[cH:53][cH:54][cH:55][cH:56][cH:57]2)[c:58]2[cH:59][cH:60][cH:61][cH:62][cH:63]2)[c:64]2[cH:65][cH:66][cH:67][cH:68][cH:69]2)[cH:70][cH:71]1>>[NH:1]([c:2]1[n:3][c:4]([Cl:19])[c:5]2[nH:6][c:7](=[O:18])[n:8]([CH:11]3[CH2:12][CH2:13][CH:14]([OH:17])[CH2:15][CH2:16]3)[c:9]2[n:10]1)[c:73]1[c:74]([N+:80](=[O:81])[O-:82])[cH:75][cH:76][c:77]([F:79])[cH:78]1
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 8

HCID 175Acetate2회HCID 1140TolueneHCID 19660Carbonate IonHCID 104967Cesium cation2회HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 27569932-Bromo-4-fluoro-1-nitrobenzene
HCID 576126532-amino-6-chloro-9-(trans-4-hydroxycyclohexyl)-7H-purin-8(9H)-one

생성물 1

HCID 576127396-chloro-2-(5-fluoro-2-nitrophenylamino)-9-(trans-4-hydroxycyclohexyl)-7H-purin-8(9H)-one

출처 및 근거

ORD 기록
ord-2fa9a40850d14a3eaf80f6d469b9591b
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI
10.1039/C8SC04228D

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