Spektraris NMR
Emmolactone
Common Name: Emmolactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O4/c1-17(2)20-16-21(33-18(3)31)19-10-13-29-24(30(19,20)34-25(29)32)9-8-23-27(6)15-14-26(4,5)22(27)11-12-28(23,29)7/h10,14-15,20-24H,1,8-9,11-13,16H2,2-7H3/t20-,21?,22-,23+,24-,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=IPLVPZJKPBORPQ-XOACZAOOSA-N
Formula: C30H40O4
Molecular Weight: 464.637327
Exact Mass: 464.29266
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Baddeley G.V., Simes J.J.H., Ai T.H. Aust. J Chem (1980) 33, 2071
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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 |
|---|---|
| 2 (CH) | 139.4 |
| 3 (CH) | 139.4 |
| 4 (C) | 44.3 |
| 5 (CH) | 60.3 |
| 6 (CH2) | 16.8 |
| 7 (CH2) | 33.3 |
| 8 (C) | 38.3 |
| 9 (CH) | 49.8 |
| 10 (C) | 50 |
| 11 (CH2) | 22.6 |
| 12 (CH2) | 20.7 |
| 13 (CH) | 42.6 |
| 14 (C) | 56.2 |
| 15 (CH2) | 28.9 |
| 16 (CH) | 124.4 |
| 17 (C) | 143.8 |
| 18 (C) | 88.7 |
| 19 (CH) | 47.1 |
| 20 (C) | 143.6 |
| 21 (CH2) | 35.3 |
| 22 (CH) | 73.2 |
| 23 (CH3) | 29.1 |
| 24 (CH3) | 23.7 |
| 25 (CH3) | 21.1 |
| 26 (CH3) | 19.9 |
| 27 (C) | 177.8 |
| 29 (CH2) | 111.6 |
| 30 (CH3) | 19.5 |
| 22a (C) | 170.5 |
| 22b (CH3) | 20.7 |
