Spektraris NMR
Meliavolin Triacetate
Common Name: Meliavolin Triacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H62O12/c1-25(46)53-24-30(21-32(54-26(2)47)39(50)42(7,8)52)31-17-18-33-43(31,9)20-19-34-44(33,10)37(55-27(3)48)22-35-41(5,6)36(23-38(45(34,35)11)56-28(4)49)57-40(51)29-15-13-12-14-16-29/h12-16,18,30-32,34-38,52H,17,19-24H2,1-11H3/t30?,31-,32+,34-,35-,36+,37-,38-,43-,44-,45+/m0/s1
InChIKey: InChIKey=DWEMMQSEHLLVRQ-RZCCKSLUSA-N
Formula: C45H62O12
Molecular Weight: 794.968301
Exact Mass: 794.424127
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Zeng, L., Gu, Z.M., Fang, X.P., Fanwick, P.E., Chang, C.J., Smith, D.L., McLaughlin, J.L. Tetrahedron (1995) 51, 2477-88
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Apotirucallanes; 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) | 72.59 |
| 2 (CH2) | 25.46 |
| 3 (CH) | 77.02 |
| 4 (C) | 36.52 |
| 5 (CH) | 37.44 |
| 6 (CH2) | 22.83 |
| 7 (CH) | 75.47 |
| 8 (C) | 42.15 |
| 9 (CH) | 35.33 |
| 10 (C) | 40.3 |
| 11 (CH2) | 16.1 |
| 12 (CH2) | 34.82 |
| 13 (C) | 46.54 |
| 14 (C) | 159.36 |
| 15 (CH) | 119.25 |
| 16 (CH2) | 34.24 |
| 17 (CH) | 55.35 |
| 18 (CH3) | 16.16 |
| 19 (CH3) | 20.55 |
| 20 (CH) | 36.59 |
| 21 (CH2) | 65.45 |
| 22 (CH2) | 31.21 |
| 23 (CH) | 73.41 |
| 24 (C) | 211.33 |
| 25 (C) | 77.45 |
| 26 (CH3) | 27.68 |
| 27 (CH3) | 27.37 |
| 28 (CH3) | 28.04 |
| 29 (CH3) | 21.46 |
| 30 (CH3) | 26.85 |
| 1' (C) | 165.22 |
| 2' (C) | 130.76 |
| 3' (CH) | 129.51 |
| 4' (CH) | 128.28 |
| 5' (CH) | 133 |
| 6' (CH) | 128.28 |
| 7' (CH) | 129.51 |
| 1a (C) | 169.68 |
| 1b (CH3) | 19.51 |
| 7a (C) | 169.98 |
| 7b (CH3) | 20.89 |
| 21a (C) | 170.74 |
| 21b (CH3) | 21.05 |
| 23a (C) | 171.06 |
| 23b (CH3) | 21.46 |
