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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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Ethanol → (6-(5-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-2-{[(1,1-dimethylethyl)oxy]carbonyl}-5-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)acetic acid

HRID 301115
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반응식

HRID 301115 반응식
[CH2:1]([CH2:2][CH2:3][CH3:4])[O:5][C:6]([CH2:7][CH:8]1[N:9]([C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])[CH2:10][CH2:11][c:12]2[c:13]([CH3:35])[c:14](-[c:18]3[n:19][o:20][c:21](-[c:23]4[cH:24][c:25]([C:33]#[N:34])[c:26]([O:29][CH:30]([CH3:31])[CH3:32])[cH:27][cH:28]4)[n:22]3)[cH:15][cH:16][c:17]21)=[O:43].[CH3:46][CH2:47][OH:48].[Na+:45].[OH-:44]>>[O:5]=[C:6]([CH2:7][CH:8]1[N:9]([C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])[CH2:10][CH2:11][c:12]2[c:13]([CH3:35])[c:14](-[c:18]3[n:19][o:20][c:21](-[c:23]4[cH:24][c:25]([C:33]#[N:34])[c:26]([O:29][CH:30]([CH3:31])[CH3:32])[cH:27][cH:28]4)[n:22]3)[cH:15][cH:16][c:17]21)[OH:43]
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참가 물질

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반응물 4

HCID 702EthanolHCID 923Sodium IonHCID 961HydroxideHCID 595910961,1-Dimethylethyl 1-[2-(butyloxy)-2-oxoethyl]-6-(5-{3-cyano-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-5-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate

생성물 1

HCID 59591092(6-(5-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-2-{[(1,1-dimethylethyl)oxy]carbonyl}-5-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)acetic acid

출처 및 근거

ORD 기록
ord-d3bc810e7e294bef84159e3f440b671d
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI
10.1039/C8SC04228D

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