Spektraris NMR
Scutionin aB
Common Name: Scutionin aB
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C60H80O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-18,31-32,41,43-44,64H,19-30,33-34H2,1-14H3/t41?,43?,44-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1
InChIKey: InChIKey=IPICJMATVGQMIL-LATCJNRFSA-N
Formula: C60H80O8
Molecular Weight: 929.274654
Exact Mass: 928.58532
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gonzalez, A.G., Kennedy, M.L., Rodriguez, F.M., Bazzocchi, I.L., Jimenez, I.A., Ravelo, A.G., Moujir, L Tetrahedron (2001) 57, 1283-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH) | 115.4 |
| 2 (C) | 191 |
| 3 (C) | 91.8 |
| 4 (C) | 79.1 |
| 5 (C) | 130.6 |
| 6 (CH) | 126.1 |
| 7 (CH) | 116.2 |
| 8 (C) | 160.8 |
| 9 (C) | 41.8 |
| 10 (C) | 173.8 |
| 11 (CH2) | 32.8 |
| 12 (CH2) | 29.5 |
| 13 (C) | 38.2 |
| 14 (C) | 44.5 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 36.4 |
| 17 (C) | 30.4 |
| 18 (CH) | 44.2 |
| 19 (CH2) | 30.9 |
| 20 (C) | 40.5 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 34.8 |
| 23 (CH3) | 22 |
| 25 (CH3) | 34.8 |
| 26 (CH3) | 22.3 |
| 27 (CH3) | 18.7 |
| 28 (CH3) | 31.6 |
| 29 (C) | 178.7 |
| 30 (CH3) | 32.7 |
| 1' (CH) | 108.8 |
| 2' (C) | 140.8 |
| 3' (C) | 136.5 |
| 4' (C) | 121.3 |
| 5' (C) | 126 |
| 6' (CH) | 124 |
| 7' (CH) | 129.4 |
| 8' (CH) | 45.5 |
| 9' (C) | 37.4 |
| 10' (C) | 142.8 |
| 11' (CH2) | 30.6 |
| 12' (CH2) | 30 |
| 13' (C) | 38.9 |
| 14' (C) | 39 |
| 15' (CH2) | 28.4 |
| 16' (CH2) | 36 |
| 17' (C) | 30.6 |
| 18' (CH) | 44.5 |
| 19' (CH2) | 31 |
| 20' (C) | 40.4 |
| 21' (CH2) | 29.7 |
| 22' (CH2) | 36.4 |
| 23' (CH3) | 10.8 |
| 25' (CH3) | 22.5 |
| 26' (CH3) | 16.9 |
| 27' (CH3) | 17.4 |
| 28' (CH3) | 31.8 |
| 29' (C) | 178.7 |
| 30' (CH3) | 32.1 |
| 29a (CH3) | 51.7 |
| 29'a (CH3) | 51.6 |
