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Acetic Acid → 2,2,2-Trifluoro-1-(9-(2-fluoro-3-(2-hydroxyethyl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethanone

HRID 1202540
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HRID 1202540 반응식
[C:37]([O:38][BH-:39]([O:40][C:41](=[O:42])[CH3:43])[O:44][C:45](=[O:46])[CH3:47])(=[O:48])[CH3:49].[C:51](=[O:52])([O-:53])[OH:54].[CH3:56][N:57]1[CH2:58][CH2:59][CH2:60][C:61]1=[O:62].[CH3:64][C:65](=[O:66])[OH:67].[F:13][C:14]([F:15])([F:16])[C:17]([OH:18])=[O:19].[F:1][c:2]1[c:3]([CH:4]=[O:5])[cH:6][cH:7][cH:8][c:9]1[CH2:10][CH2:11][OH:12].[F:20][C:21]([C:22](=[O:23])[N:24]1[CH2:25][CH2:26][O:27][C:28]2([CH2:29]1)[CH2:30][CH2:31][NH:32][CH2:33][CH2:34]2)([F:35])[F:36].[Na+:50].[Na+:55].[OH2:63]>>[F:1][c:2]1[c:3]([CH2:4][N:32]2[CH2:31][CH2:30][C:28]3([O:27][CH2:26][CH2:25][N:24]([C:22]([C:21]([F:20])([F:35])[F:36])=[O:23])[CH2:29]3)[CH2:34][CH2:33]2)[cH:6][cH:7][cH:8][c:9]1[CH2:10][CH2:11][OH:12]
참가 물질출처 및 근거반응 노트

참가 물질

10

반응물 9

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium Ion2회HCID 962WaterHCID 6422Trifluoroacetic acidHCID 13387N-methyl-2-pyrrolidoneHCID 2724942Triacetoxyborohydride
HCID 57989026
2,2,2-Trifluoro-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethanone
HCID 579892682-Fluoro-3-(2-hydroxyethyl)benzaldehyde

생성물 1

HCID 579893822,2,2-Trifluoro-1-(9-(2-fluoro-3-(2-hydroxyethyl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethanone

출처 및 근거

ORD 기록
ord-cb618b427add4cc988958eb013bf7581
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI
10.1039/C8SC04228D

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