Spektraris NMR
Scutidin a A
Common Name: Scutidin a A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-60(65)44(62)30-36-35(59(60,12)68-39)15-16-40-53(36,6)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43?,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1
InChIKey: InChIKey=FSCQPKNDXDBVDG-HGALIWKSSA-N
Formula: C60H78O9
Molecular Weight: 943.258177
Exact Mass: 942.564584
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) | 115.72 |
| 2 (C) | 190.32 |
| 3 (C) | 91.68 |
| 4 (C) | 79.25 |
| 5 (C) | 130.39 |
| 6 (CH) | 126.24 |
| 7 (CH) | 116.01 |
| 8 (C) | 161.16 |
| 9 (C) | 41.7 |
| 10 (C) | 173.39 |
| 11 (CH2) | 32.83 |
| 12 (CH2) | 29.44 |
| 13 (C) | 38.14 |
| 14 (C) | 44.62 |
| 15 (CH2) | 28.45 |
| 16 (CH2) | 36.32 |
| 17 (C) | 30.45 |
| 18 (CH) | 44.18 |
| 19 (CH2) | 30.92 |
| 20 (C) | 40.36 |
| 21 (CH2) | 29.87 |
| 22 (CH2) | 34.73 |
| 23 (CH3) | 22.1 |
| 25 (CH3) | 34.93 |
| 26 (CH3) | 22.44 |
| 27 (CH3) | 18.5 |
| 28 (CH3) | 31.57 |
| 29 (C) | 178.81 |
| 30 (CH3) | 32.72 |
| 1' (CH) | 110.42 |
| 2' (C) | 144.35 |
| 3' (C) | 138.24 |
| 4' (C) | 129.2 |
| 5' (C) | 123.22 |
| 6' (C) | 187.2 |
| 7' (CH) | 126.15 |
| 8' (C) | 170.95 |
| 9' (C) | 40.01 |
| 10' (C) | 151.66 |
| 11' (CH2) | 34.17 |
| 12' (CH2) | 29.71 |
| 13' (C) | 38.92 |
| 14' (C) | 44.55 |
| 15' (CH2) | 28.27 |
| 16' (CH2) | 36.28 |
| 17' (C) | 30.45 |
| 18' (CH) | 44.09 |
| 19' (CH2) | 30.97 |
| 20' (C) | 40.52 |
| 21' (CH2) | 29.66 |
| 22' (CH2) | 34.89 |
| 23' (CH3) | 13.25 |
| 25' (CH3) | 37.54 |
| 26' (CH3) | 20.75 |
| 27' (CH3) | 18.36 |
| 28' (CH3) | 31.52 |
| 29' (C) | 179.26 |
| 30' (CH3) | 32.87 |
| 29a (CH3) | 51.59 |
| 29'a (CH3) | 51.69 |
