Chloride → 5-(4-Cyclopropylsulfonylphenyl)-1-[5-(1,2-dihydroxy-2-methylpropyl)-2-pyridinyl]-6-(oxan-4-yl)hex-5-ene-1,4-dione

HRID 91382

반응식

HRID 91382 반응식
[CH2:52]([n+:53]1[c:54]([CH3:55])[c:56]([CH2:57][CH2:58][OH:59])[s:60][cH:61]1)[c:62]1[cH:63][cH:64][cH:65][cH:66][cH:67]1.[CH3:39][CH2:40][N:41]([CH2:42][CH3:43])[CH2:44][CH3:45].[CH3:68][CH2:69][OH:70].[CH:1]1([S:4](=[O:5])(=[O:6])[c:7]2[cH:8][cH:9][c:10]([C:13](=[CH:14][CH:15]3[CH2:16][CH2:17][O:18][CH2:19][CH2:20]3)[C:21]([CH:22]=[CH2:23])=[O:24])[cH:11][cH:12]2)[CH2:2][CH2:3]1.[Cl-:51].[O:46]1[CH2:47][CH2:48][CH2:49][CH2:50]1.[OH:25][CH:26]([C:27]([CH3:28])([CH3:29])[OH:30])[c:31]1[cH:32][cH:33][c:34]([CH:37]=[O:38])[n:35][cH:36]1>>[CH:1]1([S:4](=[O:5])(=[O:6])[c:7]2[cH:8][cH:9][c:10]([C:13](=[CH:14][CH:15]3[CH2:16][CH2:17][O:18][CH2:19][CH2:20]3)[C:21]([CH2:22][CH2:23][C:37]([c:34]3[cH:33][cH:32][c:31]([CH:26]([OH:25])[C:27]([CH3:28])([CH3:29])[OH:30])[cH:36][n:35]3)=[O:38])=[O:24])[cH:11][cH:12]2)[CH2:2][CH2:3]1

참가 물질

8

반응물 7

HCID 312ChlorideHCID 702EthanolHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 4253053-Benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-iumHCID 593314885-(1,2-Dihydroxy-2-methylpropyl)pyridine-2-carbaldehydeHCID 684336122-(4-Cyclopropylsulfonylphenyl)-1-(oxan-4-yl)penta-1,4-dien-3-one

생성물 1

HCID 684339005-(4-Cyclopropylsulfonylphenyl)-1-[5-(1,2-dihydroxy-2-methylpropyl)-2-pyridinyl]-6-(oxan-4-yl)hex-5-ene-1,4-dione

출처 및 근거

ORD 기록
ord-01d7ed5f68644e78b960252aeb11d81e
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

연결된 노트

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