1,2-Dichloroethane → Desacetyl Diltiazem

HRID 2131179Notes

Reaction equation

HRID 2131179 reaction equation
[Ba:30].[CH2:43]([N+:44]([CH2:45][CH3:46])([CH2:47][CH3:48])[CH2:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)[CH3:56].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:18][cH:19][cH:20][cH:21]3)[NH:13][C:14](=[O:17])[CH:15]2[OH:16])[cH:7][cH:8]1.[CH3:36][N:37]([CH2:38][CH2:39][Cl:40])[CH3:41].[Cl-:42].[Cl:31][CH2:32][CH2:33][Cl:34].[ClH:35].[OH2:22].[OH2:23].[OH2:24].[OH2:25].[OH2:26].[OH2:27].[OH2:28].[OH2:29].[OH2:57]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:18][cH:19][cH:20][cH:21]3)[N:13]([CH2:39][CH2:38][N:37]([CH3:36])[CH3:41])[C:14](=[O:17])[CH:15]2[OH:16])[cH:7][cH:8]1

Participants

9

Reactant 8

HCID 111,2-DichloroethaneHCID 312ChlorideHCID 313Hydrochloric AcidHCID 962Water9×HCID 79012-Chloro-N,N-dimethylethylamineHCID 17208BenzyltriethylammoniumHCID 3260419(2S,3S)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-oneHCID 5355457Barium

Product 1

HCID 11068728Desacetyl Diltiazem

Sources & evidence

ORD record
ord-ed6bd088a4af427ab97b2b82d1d3cf79
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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