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Acetate → 1-[4-Azetidin-1-yl-2-(4,4-dimethylcyclohexyl)phenyl]-4-butylpiperazine

HRID 99147
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인쇄 미리보기

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HRID 99147 반응식
[B-:37]([F:38])([F:39])([F:40])[F:41].[Br:1][c:2]1[cH:3][c:4]([CH:18]2[CH2:19][CH2:20][C:21]([CH3:24])([CH3:25])[CH2:22][CH2:23]2)[c:5]([N:8]2[CH2:9][CH2:10][N:11]([CH2:14][CH2:15][CH2:16][CH3:17])[CH2:12][CH2:13]2)[cH:6][cH:7]1.[C:42]([PH+:43]([C:44]([CH3:45])([CH3:46])[CH3:47])[C:48]([CH3:49])([CH3:50])[CH3:51])([CH3:52])([CH3:53])[CH3:54].[CH3:31][C:32]([CH3:33])([O-:34])[CH3:35].[CH3:64][CH2:65][O:66][C:67](=[O:68])[CH3:69].[ClH:26].[NH:27]1[CH2:28][CH2:29][CH2:30]1.[Na+:36].[O-:56][C:57]([CH3:58])=[O:59].[O-:60][C:61]([CH3:62])=[O:63].[OH2:70].[Pd+2:55].[c:71]1([CH3:72])[c:73]([CH3:74])[cH:75][cH:76][cH:77][cH:78]1>>[c:2]1([N:27]2[CH2:28][CH2:29][CH2:30]2)[cH:3][c:4]([CH:18]2[CH2:19][CH2:20][C:21]([CH3:24])([CH3:25])[CH2:22][CH2:23]2)[c:5]([N:8]2[CH2:9][CH2:10][N:11]([CH2:14][CH2:15][CH2:16][CH3:17])[CH2:12][CH2:13]2)[cH:6][cH:7]1
참가 물질출처 및 근거반응 노트

참가 물질

13

반응물 12

HCID 175Acetate2회HCID 313Hydrochloric AcidHCID 923Sodium IonHCID 962WaterHCID 7237O-XyleneHCID 8857Ethyl AcetateHCID 10422AzetidineHCID 26255Tetrafluoroborate
HCID 105144
Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)
HCID 4060964Tri-t-butylphosphonium
HCID 45749132-Methylpropan-2-olate
HCID 231417381-[4-Bromo-2-(4,4-dimethylcyclohexyl)phenyl]-4-butylpiperazine

생성물 1

HCID 597694311-[4-Azetidin-1-yl-2-(4,4-dimethylcyclohexyl)phenyl]-4-butylpiperazine

출처 및 근거

ORD 기록
ord-f495682c3a834190b6bba8b5f9bdaea2
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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