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Sodium Ion → 1-{3-[2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-3-methoxy-propan-2-ol

HRID 124172
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HRID 124172 반응식
[C:28](=[O:29])([O-:30])[O-:31].[CH2:49]([Cl:50])[Cl:51].[CH3:43][N:44]([CH3:45])[CH:46]=[O:47].[Cl:34][CH2:35][CH:36]([CH2:37][O:38][CH3:39])[OH:40].[Cs+:32].[Cs+:33].[I-:42].[NH:1]1[CH2:2][CH:3]([c:5]2[cH:6][c:7]3[c:8]([cH:26][cH:27]2)-[c:9]2[n:10][c:11](-[c:17]4[n:18]([CH:23]([CH3:24])[CH3:25])[n:19][c:20]([CH3:22])[n:21]4)[s:12][c:13]2[CH2:14][CH2:15][O:16]3)[CH2:4]1.[Na+:41].[OH2:48]>>[N:1]1([CH2:35][CH:36]([CH2:37][O:38][CH3:39])[OH:40])[CH2:2][CH:3]([c:5]2[cH:6][c:7]3[c:8]([cH:26][cH:27]2)-[c:9]2[n:10][c:11](-[c:17]4[n:18]([CH:23]([CH3:24])[CH3:25])[n:19][c:20]([CH3:22])[n:21]4)[s:12][c:13]2[CH2:14][CH2:15][O:16]3)[CH2:4]1
참가 물질출처 및 근거반응 노트

참가 물질

10

반응물 9

HCID 923Sodium IonHCID 962WaterHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 30165Iodide IonHCID 979881-Chloro-3-methoxypropan-2-olHCID 104967Cesium cation2회
HCID 582041048-Azetidin-3-yl-2-(2-isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene

생성물 1

HCID 582041911-{3-[2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-3-methoxy-propan-2-ol

출처 및 근거

ORD 기록
ord-ede3ed0eb9344b1abaa9c1dd2c8d42f1
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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