Acetic Acid → HCID 67265342, compound

HRID 176035Notes

Reaction equation

HRID 176035 reaction equation
[C:47]([BH3-:48])#[N:49].[CH3:51][OH:52].[CH3:53][C:54](=[O:55])[OH:56].[CH:1]1([O:6][C:7]([CH:8]([CH2:9][CH2:10][O:11][c:12]2[c:13]([O:38][CH3:39])[cH:14][c:15]3[c:16]([O:22][c:23]4[cH:24][cH:25][c:26]([NH:29][C:30]([c:31]5[cH:32][cH:33][cH:34][cH:35][cH:36]5)=[O:37])[cH:27][cH:28]4)[cH:17][cH:18][n:19][c:20]3[cH:21]2)[NH2:40])=[O:41])[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:42]([CH:43]([CH3:44])[CH3:45])=[O:46].[Na+:50]>>[CH:1]1([O:6][C:7]([CH:8]([CH2:9][CH2:10][O:11][c:12]2[c:13]([O:38][CH3:39])[cH:14][c:15]3[c:16]([O:22][c:23]4[cH:24][cH:25][c:26]([NH:29][C:30]([c:31]5[cH:32][cH:33][cH:34][cH:35][cH:36]5)=[O:37])[cH:27][cH:28]4)[cH:17][cH:18][n:19][c:20]3[cH:21]2)[NH:40][CH2:42][CH:43]([CH3:44])[CH3:45])=[O:41])[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 887MethanolHCID 923Sodium ionHCID 6561IsobutyraldehydeHCID 498716Cyano-borohydrideHCID 66829307HCID 66829307, compound

Product 1

HCID 67265342HCID 67265342, compound

Sources & evidence

ORD record
ord-57649e277f78497a89722390e8d7ff3f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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