Acetic Acid → HCID 58801916, compound

HRID 304040Notes

Reaction equation

HRID 304040 reaction equation
[C:37]([BH3-:38])#[N:39].[CH3:41][C:42](=[O:43])[OH:44].[CH3:45][OH:46].[Na+:40].[O:30]=[C:31]1[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36]1.[nH:1]1[c:2]([CH2:6][N:7]([CH2:8][c:9]2[n:10]([CH3:14])[cH:11][cH:12][n:13]2)[CH2:15][c:16]2[cH:17][cH:18][c:19]([CH2:20][N:21]([CH2:22][CH2:23][CH2:24][CH2:25][NH2:26])[CH3:27])[cH:28][cH:29]2)[n:3][cH:4][cH:5]1>>[n:1]1[c:2]([CH2:6][N:7]([CH2:8][c:9]2[n:10]([CH3:14])[cH:11][cH:12][n:13]2)[CH2:15][c:16]2[cH:17][cH:18][c:19]([CH2:20][N:21]([CH2:22][CH2:23][CH2:24][CH2:25][NH:26][CH:31]3[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36]3)[CH3:27])[cH:28][cH:29]2)[nH:3][cH:4][cH:5]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 887MethanolHCID 923Sodium ionHCID 7967CyclohexanoneHCID 498716Cyano-borohydrideHCID 69523813HCID 69523813, compound

Product 1

HCID 58801916HCID 58801916, compound

Sources & evidence

ORD record
ord-b30371b9b47144c29bcd609371d52d9b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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