Chloride → Desacetyl Diltiazem

HRID 1143853Notes

Reaction equation

HRID 1143853 reaction equation
[Ba+2:31].[CH2:33]([Cl:34])[Cl:35].[CH2:44]([N+:45]([CH2:46][CH3:47])([CH2:48][CH3:49])[CH2:50][c:51]1[cH:52][cH:53][cH:54][cH:55][cH:56]1)[CH3:57].[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)[NH:13][C:14](=[O:17])[CH:15]2[OH:16])[cH:7][cH:8]1.[CH3:37][N:38]([CH2:39][CH2:40][Cl:41])[CH3:42].[Cl-:43].[ClH:36].[OH-:30].[OH-:32].[OH2:22].[OH2:23].[OH2:24].[OH2:25].[OH2:26].[OH2:27].[OH2:28].[OH2:29].[OH2:58]>>[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]([CH2:40][CH2:39][N:38]([CH3:37])[CH3:42])[C:14](=[O:17])[CH:15]2[OH:16])[cH:7][cH:8]1

Participants

10

Reactant 9

HCID 312ChlorideHCID 313Hydrochloric AcidHCID 961Hydroxide2×HCID 962Water9×HCID 6344DichloromethaneHCID 79012-Chloro-N,N-dimethylethylamineHCID 17208BenzyltriethylammoniumHCID 104810Barium ionHCID 3260419(2S,3S)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

Product 1

HCID 11068728Desacetyl Diltiazem

Sources & evidence

ORD record
ord-b8d495a7e0e5432aa4f22b5b22f388d1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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