Water → 3-(1,2,3,9b-Tetraaza-cyclopenta[a]naphthalen-7-ylsulfanyl)-propionic acid 2-ethyl-hexyl ester
Reaction equation
[Br:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][c:7]3[n:8]([c:9]2[cH:10][cH:11]1)[n:12][n:13][n:14]3.[CH2:15]([CH3:16])[CH:17]([CH2:18][O:19][C:20]([CH2:21][CH2:22][SH:23])=[O:24])[CH2:25][CH2:26][CH2:27][CH3:28].[CH2:80]1[O:81][CH2:82][CH2:83][O:84][CH2:85]1.[CH3:86][CH2:87][O:88][C:89]([CH3:90])=[O:91].[CH:29]([N:30]([CH2:31][CH3:32])[CH:33]([CH3:34])[CH3:35])([CH3:36])[CH3:37].[O:113]=[C:114]([CH:115]=[CH:116][c:117]1[cH:118][cH:119][cH:120][cH:121][cH:122]1)[CH:123]=[CH:124][c:125]1[cH:126][cH:127][cH:128][cH:129][cH:130]1.[O:131]=[C:132]([CH:133]=[CH:134][c:135]1[cH:136][cH:137][cH:138][cH:139][cH:140]1)[CH:141]=[CH:142][c:143]1[cH:144][cH:145][cH:146][cH:147][cH:148]1.[O:95]=[C:96]([CH:97]=[CH:98][c:99]1[cH:100][cH:101][cH:102][cH:103][cH:104]1)[CH:105]=[CH:106][c:107]1[cH:108][cH:109][cH:110][cH:111][cH:112]1.[OH2:92].[Pd:93].[Pd:94].[c:38]1([P:39]([c:40]2[cH:41][cH:42][cH:43][cH:44][cH:45]2)[c:46]2[c:47]3[c:71]([cH:72][cH:73][cH:74]2)[C:68]([CH3:69])([CH3:70])[c:50]2[c:49]([c:54]([P:55]([c:56]4[cH:57][cH:58][cH:59][cH:60][cH:61]4)[c:62]4[cH:63][cH:64][cH:65][cH:66][cH:67]4)[cH:53][cH:52][cH:51]2)[O:48]3)[cH:75][cH:76][cH:77][cH:78][cH:79]1>>[c:2]1([S:23][CH2:22][CH2:21][C:20]([O:19][CH2:18][CH:17]([CH2:15][CH3:16])[CH2:25][CH2:26][CH2:27][CH3:28])=[O:24])[cH:3][c:4]2[cH:5][cH:6][c:7]3[n:8]([c:9]2[cH:10][cH:11]1)[n:12][n:13][n:14]3Participants
10
Reactant 9
HCID 962Water
HCID 8857Ethyl Acetate
HCID 23938Palladium2×
HCID 312751,4-Dioxane
HCID 81531Diisopropylethylamine
HCID 926402-Ethylhexyl 3-mercaptopropionate
HCID 95417Dibenzylidene acetone3×
HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
HCID 582578107-Bromo-1,2,3,9b-tetraaza-cyclopenta[a]naphthaleneProduct 1
Sources & evidence
- ORD record
- ord-24dcadd3a762459f8969f067e85314b6
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (7/10)
Reaction notes
Loading…