Spektraris NMR
Xuxuarine Dα
Common Name: Xuxuarine Dα
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H70O8/c1-29-23-39-47(4,28-36(29)58)15-19-51(8)38-14-13-32-33(48(38,5)16-20-52(39,51)9)26-42(59)56(62)55(32,12)64-45-31(3)43-34(25-37(45)63-56)49(6)17-21-53(10)40-24-30(2)44(60)46(61)50(40,7)18-22-54(53,11)41(49)27-35(43)57/h13-14,25-27,29-30,39-40,46,61-62H,15-24,28H2,1-12H3/t29-,30-,39-,40-,46-,47+,48+,49+,50-,51-,52+,53+,54-,55+,56-/m1/s1
InChIKey: InChIKey=KTWXKCQKOAXXKP-LOZQJNQRSA-N
Formula: C56H70O8
Molecular Weight: 871.152302
Exact Mass: 870.507069
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shirota, O., Morita, H., Takeya, K., Itokawa, H. Tetrahedron (1995) 51, 1107-20
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) | 115.51 |
| 2 (C) | 190.16 |
| 3 (C) | 92.01 |
| 4 (C) | 79.32 |
| 5 (C) | 130.21 |
| 6 (CH) | 126.48 |
| 7 (CH) | 116.16 |
| 8 (C) | 160.33 |
| 9 (C) | 41.61 |
| 10 (C) | 173.55 |
| 11 (CH2) | 33.17 |
| 12 (CH2) | 29.71 |
| 13 (C) | 39.34 |
| 14 (C) | 44.19 |
| 15 (CH2) | 28.23 |
| 16 (CH2) | 35.35 |
| 17 (C) | 38.08 |
| 18 (CH) | 43.28 |
| 19 (CH2) | 32 |
| 20 (CH) | 41.76 |
| 21 (C) | 213.5 |
| 22 (CH2) | 52.4 |
| 23 (CH3) | 22.19 |
| 25 (CH3) | 35.52 |
| 26 (CH3) | 22.19 |
| 27 (CH3) | 19.9 |
| 28 (CH3) | 32.46 |
| 30 (CH3) | 15.02 |
| 1' (CH) | 111.28 |
| 2' (C) | 144.68 |
| 3' (C) | 137.63 |
| 4' (C) | 127.74 |
| 5' (C) | 124.33 |
| 6' (C) | 187.5 |
| 7' (CH) | 126.06 |
| 8' (C) | 170.3 |
| 9' (C) | 39.59 |
| 10' (C) | 150.36 |
| 11' (CH2) | 34.43 |
| 12' (CH2) | 30.08 |
| 13' (C) | 40.07 |
| 14' (C) | 43.94 |
| 15' (CH2) | 28.11 |
| 16' (CH2) | 29.51 |
| 17' (C) | 44.75 |
| 18' (CH) | 44.96 |
| 19' (CH2) | 31.86 |
| 20' (CH) | 40.75 |
| 21' (C) | 213.5 |
| 22' (CH) | 76.41 |
| 23' (CH3) | 12.89 |
| 25' (CH3) | 38.57 |
| 26' (CH3) | 20.81 |
| 27' (CH3) | 20.43 |
| 28' (CH3) | 24.95 |
| 30' (CH3) | 14.66 |
