Acetic Acid → HCID 66839016, compound

HRID 1142522Notes

Reaction equation

HRID 1142522 reaction equation
[C:44](=[O:45])([OH:46])[O-:47].[CH2:49]1[O:50][CH2:51][CH2:52][CH2:53]1.[CH3:13][O:14][c:15]1[cH:16][c:17]([CH:27]=[CH:28][c:29]2[n:30][n:31]3[c:32]([n:43]2)[CH:33]([CH:37]2[CH2:38][CH2:39][NH:40][CH2:41][CH2:42]2)[CH2:34][CH2:35][CH2:36]3)[cH:18][cH:19][c:20]1-[n:21]1[cH:22][n:23][c:24]([CH3:26])[cH:25]1.[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[CH3:9][C:10](=[O:11])[OH:12].[CH:1](=[O:2])[c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1.[Na+:48]>>[CH2:1]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[N:40]1[CH2:39][CH2:38][CH:37]([CH:33]2[c:32]3[n:31]([n:30][c:29]([CH:28]=[CH:27][c:17]4[cH:16][c:15]([O:14][CH3:13])[c:20](-[n:21]5[cH:22][n:23][c:24]([CH3:26])[cH:25]5)[cH:19][cH:18]4)[n:43]3)[CH2:36][CH2:35][CH2:34]2)[CH2:42][CH2:41]1

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 240BenzaldehydeHCID 769Bicarbonate IonHCID 923Sodium ionHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 66839485HCID 66839485, compound

Product 1

HCID 66839016HCID 66839016, compound

Sources & evidence

ORD record
ord-356b748a8c01455abb51e215d7e64a01
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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