Sodium ion → Lansoprazole

HRID 2131862Notes

Reaction equation

HRID 2131862 reaction equation
[C:25](=[O:26])([CH:27]([CH:28]([C:29]([O:30][CH2:31][CH3:32])=[O:33])[OH:34])[OH:35])[O:36][CH2:37][CH3:38].[CH2:66]([O:67][CH2:68][CH2:69][CH2:70][CH3:71])[CH2:72][CH2:73][CH3:74].[CH3:1][c:2]1[c:3]([CH2:14][S:15][c:16]2[nH:17][c:18]3[c:19]([n:20]2)[cH:21][cH:22][cH:23][cH:24]3)[n:4][cH:5][cH:6][c:7]1[O:8][CH2:9][C:10]([F:11])([F:12])[F:13].[CH3:75][CH:76]([CH3:77])[O-:78].[CH3:80][CH:81]([CH3:82])[O-:83].[CH3:84][CH:85]([CH3:86])[O-:87].[CH3:88][CH:89]([CH3:90])[O-:91].[CH3:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1.[CH:39]([N:40]([CH:41]([CH3:42])[CH3:43])[CH2:44][CH3:45])([CH3:46])[CH3:47].[Na+:64].[Na+:65].[O-:48][OH:49].[OH2:92].[S:59]([O-:60])([O-:61])(=[O:62])=[S:63].[Ti+4:79].[c:50]1([CH:51]([CH3:52])[CH3:53])[cH:54][cH:55][cH:56][cH:57][cH:58]1>>[CH3:1][c:2]1[c:3]([CH2:14][S:15]([c:16]2[n:17][c:18]3[c:19]([nH:20]2)[cH:21][cH:22][cH:23][cH:24]3)=[O:26])[n:4][cH:5][cH:6][c:7]1[O:8][CH2:9][C:10]([F:11])([F:12])[F:13]

Participants

13

Reactant 12

HCID 923Sodium ion2×HCID 962WaterHCID 1084Thiosulfate ionHCID 1140TolueneHCID 7406CumeneHCID 8909Butyl etherHCID 18500Perhydroxyl radicalHCID 62333Butanedioic acid, 2,3-dihydroxy-, diethyl ester, S-(R*,R*)-HCID 81531DiisopropylethylamineHCID 114942Titanium cation (4+)HCID 1094080Lansoprazole sulfideHCID 3260420Isopropanolate4×

Product 1

HCID 3883Lansoprazole

Sources & evidence

ORD record
ord-62980af6e8b34b1c8fef80dacc99918c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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