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Sodium Ion → 2-Methyl-2-{[4-(2-oxo-2-{[4'-(trifluoromethyl)biphenyl-4-yl]amino}ethyl)-1,3-thiazol-2-yl]thio}propionic acid tert-butyl ester

HRID 2314679
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HRID 2314679 반응식
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([C:7]([CH3:8])([CH3:9])[S:10][c:11]1[s:12][cH:13][c:14]([CH2:16][C:17](=[O:18])[NH:19][c:20]2[cH:21][cH:22][c:23]([Br:26])[cH:24][cH:25]2)[n:15]1)=[O:27].[F:28][C:29]([c:30]1[cH:31][cH:32][c:33]([O:36][B:37]([OH:38])[OH:39])[cH:34][cH:35]1)([F:40])[F:41].[Na+:49].[Na+:50].[O-:51][C:52](=[O:53])[O-:54].[O:43]1[CH2:44][CH2:45][O:46][CH2:47][CH2:48]1.[OH2:42].[cH:55]1[cH:56][cH:57][c:58]([P:59]([Pd:60]([P:61]([c:62]2[cH:63][cH:64][cH:65][cH:66][cH:67]2)([c:68]2[cH:69][cH:70][cH:71][cH:72][cH:73]2)[c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)([P:80]([c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)([c:87]2[cH:88][cH:89][cH:90][cH:91][cH:92]2)[c:93]2[cH:94][cH:95][cH:96][cH:97][cH:98]2)[P:99]([c:100]2[cH:101][cH:102][cH:103][cH:104][cH:105]2)([c:106]2[cH:107][cH:108][cH:109][cH:110][cH:111]2)[c:112]2[cH:113][cH:114][cH:115][cH:116][cH:117]2)([c:118]2[cH:119][cH:120][cH:121][cH:122][cH:123]2)[c:124]2[cH:125][cH:126][cH:127][cH:128][cH:129]2)[cH:130][cH:131]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([C:7]([CH3:8])([CH3:9])[S:10][c:11]1[s:12][cH:13][c:14]([CH2:16][C:17](=[O:18])[NH:19][c:20]2[cH:21][cH:22][c:23](-[c:33]3[cH:32][cH:31][c:30]([C:29]([F:28])([F:40])[F:41])[cH:35][cH:34]3)[cH:24][cH:25]2)[n:15]1)=[O:27]
참가 물질출처 및 근거반응 노트

참가 물질

8

반응물 7

HCID 923Sodium Ion2회HCID 962WaterHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 17793420p-Trifluoromethylphenylboric acidHCID 673959082-[(4-{2-[(4-Bromophenyl)amino]-2-oxoethyl}-1,3-thiazol-2-yl)thio]-2-methylpropionic acid tert-butyl ester
HCID 178420554
HCID 178420554, 화합물

생성물 1

HCID 597589402-Methyl-2-{[4-(2-oxo-2-{[4'-(trifluoromethyl)biphenyl-4-yl]amino}ethyl)-1,3-thiazol-2-yl]thio}propionic acid tert-butyl ester

출처 및 근거

ORD 기록
ord-6345668dcf8c44efb817010da5e44870
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI
10.1039/C8SC04228D

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