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Spectral Data   Additional Data   Download  
Molecule
60005541
Chemical name(s)icas#3; SCHEMBL16160322
Chemical formulaC24H31NO7
Molecular weight445.506
Number of double bond equivalents (DBEs)10.0
Number of all rings, size of smallest set of smallest rings4, 3
Canonical name(s)
CAS-Number
Additional information
Links from Unichem:
Molecule keywords
DOI
13C Spectrum
60006338 Rating: 4 (4: nmrshiftdb2 quality check: 4 (revision)/reliability: good (admin))
Type13C
Measurement conditions
Temperature [K]298
SolventMethanol-D4 (CD3OD)
Field Strength [MHz]37.5
Assignment Method1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY
Literature Jagan Srinivasan; Stephan H. von Reuss; Neelanjan Bose; Alon Zaslaver; Parag Mahanti; Margaret C. Ho; Oran G. O.Doherty; Arthur S. Edison; Paul W. Sternberg; Frank C. Schroeder: A Modular Library of Small Molecule Signals Regulates Social Behaviors in Caenorhabditis elegans, in: PLOS Biology, vol. 10/2012, pp. ? - ? (URL: http://https://journals.plos.org/plosbiology/article?id=10.1371/journal.pbio.1001237)
Additional commentsAscaroside icas#3
nmrshiftdb2 quality report Download
Additional information http://https://journals.plos.org/plosbiology/article?id=10.1371/journal.pbio.1001237
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 1H 37.5
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
1-H 7.18
2-H 7.42
5-H 7.99
6-H 7.15
7-H
8-H 7.94
12-H 5.09
13-H 4.02
14-H 1.21
15-H 1.98, 2.19
18-H 3.77
19-H 4.73
20-H
22-H 3.83
23-H 1.15
24-H 1.53, 1.54
25-H 1.51
26-H 1.54
27-H 2.23
28-H 6.79
29-H 5.82
32-H






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