Acetate → HCID 44193639, compound

HRID 1210217Notes

Reaction equation

HRID 1210217 reaction equation
[B:15]#[B:16].[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:14]1)[NH:7][C:8](=[O:13])[C:9]([CH3:11])([CH3:12])[O:10]2.[Br:22][c:23]1[n:24][c:25]2[c:26]([n:27][cH:28]1)[nH:29][cH:30][c:31]2[C:32]([C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37].[C:38](=[O:39])([O-:40])[O-:41].[C:44](=[O:45])([OH:46])[O-:47].[CH2:49]1[O:50][CH2:51][CH2:52][O:53][CH2:54]1.[CH3:18][C:19](=[O:20])[O-:21].[CH3:57][CH2:58][O:59][C:60](=[O:61])[CH3:62].[K+:17].[K+:42].[K+:43].[Na+:48].[OH2:55].[Pd:56]>>[c:2]1(-[c:23]2[n:24][c:25]3[c:26]([n:27][cH:28]2)[nH:29][cH:30][c:31]3[C:32]([C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37])[cH:3][cH:4][c:5]2[c:6]([cH:14]1)[NH:7][C:8](=[O:13])[C:9]([CH3:11])([CH3:12])[O:10]2

Participants

13

Reactant 12

HCID 175AcetateHCID 769Bicarbonate IonHCID 813Potassium Cation3×HCID 923Sodium ionHCID 962WaterHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 23938PalladiumHCID 312751,4-DioxaneHCID 6328200DiboronHCID 578292181-(2-Bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethylpropan-1-oneHCID 578292256-bromo-2,2-dimethyl-4H-benzo[1,4]oxazin-3-one

Product 1

HCID 44193639HCID 44193639, compound

Sources & evidence

ORD record
ord-f3d7dbde23fd40aea95433e688248d88
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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