Spektraris NMR
Scutionin a A
Common Name: Scutionin a A
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)68-60(64)45(61)32-39-37(59(60,12)67-40)16-18-42-54(39,7)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=DFXGYRQMKFUSAK-LATCJNRFSA-N
Formula: C60H80O8
Molecular Weight: 929.274654
Exact Mass: 928.58532
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gonzalez, A.G., Alvarenga, N.L., EstevezBraun, A., Ravelo, A.G., Bazzocchi, I.L., Moujir, L. Tetrahedron (1996) 52, 9597-608
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) | 115.6 |
| 2 (C) | 191.12 |
| 3 (C) | 91.1 |
| 4 (C) | 78.73 |
| 5 (C) | 130.7 |
| 6 (CH) | 126.34 |
| 7 (CH) | 116.3 |
| 8 (C) | 160.51 |
| 9 (C) | 41.62 |
| 10 (C) | 173.71 |
| 11 (CH2) | 31.22 |
| 12 (CH2) | 29.51 |
| 13 (C) | 39.61 |
| 14 (C) | 38.93 |
| 15 (CH2) | 28.32 |
| 16 (CH2) | 36.33 |
| 17 (C) | 30.41 |
| 18 (CH) | 44.41 |
| 19 (CH2) | 30.52 |
| 20 (C) | 40.52 |
| 21 (CH2) | 29.7 |
| 22 (CH2) | 36.01 |
| 23 (CH3) | 22.5 |
| 25 (CH3) | 22.24 |
| 26 (CH3) | 17.03 |
| 27 (CH3) | 17.5 |
| 28 (CH3) | 31.81 |
| 29 (C) | 178.91 |
| 30 (CH3) | 32.2 |
| 1' (CH) | 108.03 |
| 2' (C) | 140.04 |
| 3' (C) | 137.61 |
| 4' (C) | 122.42 |
| 5' (C) | 125.02 |
| 6' (CH) | 124.01 |
| 7' (CH) | 129.12 |
| 8' (CH) | 45.51 |
| 9' (C) | 38.23 |
| 10' (C) | 143.72 |
| 11' (CH2) | 32.91 |
| 12' (CH2) | 29.8 |
| 13' (C) | 44.51 |
| 14' (C) | 44.32 |
| 15' (CH2) | 28.21 |
| 16' (CH2) | 36.41 |
| 17' (C) | 30.6 |
| 18' (CH) | 44.24 |
| 19' (CH2) | 31.02 |
| 20' (C) | 40.41 |
| 21' (CH2) | 30.02 |
| 22' (CH2) | 34.81 |
| 23' (CH3) | 10.91 |
| 25' (CH3) | 34.9 |
| 26' (CH3) | 22.24 |
| 27' (CH3) | 18.31 |
| 28' (CH3) | 31.5 |
| 29' (C) | 179.33 |
| 30' (CH3) | 32.84 |
| 29a (CH3) | 51.62 |
| 29'a (CH3) | 51.62 |
