Spektraris NMR
3beta-Angeloyloxy-8-oxoeremophil-6(7)-ene-8alpha,12,15-dioic acid methyl ester
Common Name: 3beta-Angeloyloxy-8-oxoeremophil-6(7)-ene-8alpha,12,15-dioic acid methyl ester
Synonyms: 3beta-Angeloyloxy-8-oxoeremophil-6(7)-ene-8alpha,12,15-dioic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C22H30O7/c1-7-12(2)19(24)29-17-9-8-14-10-16(23)15(13(3)20(25)27-5)11-22(14,4)18(17)21(26)28-6/h7,11,13-14,17-18H,8-10H2,1-6H3/b12-7-/t13?,14-,17+,18-,22+/m1/s1
InChIKey: InChIKey=DDHBCBRLTQJJBD-VMUMOGIRSA-N
Formula: C22H30O7
Molecular Weight: 406.470247
Exact Mass: 406.199153
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Fei, D.Q., Li, S.G., Liu, C.M., Wu, G., Gao, K. J Nat Prod (2007) 70, 241-5
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Eremophilanes; 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 (CH2) | 25 |
| 2 (CH2) | 26.3 |
| 3 (CH) | 70.5 |
| 4 (CH) | 53.9 |
| 5 (C) | 39.6 |
| 6 (CH) | 150 |
| 7 (C) | 137.8 |
| 8 (C) | 196.3 |
| 9 (CH2) | 39.6 |
| 10 (CH) | 35.5 |
| 11 (CH) | 38 |
| 12 (C) | 174.3 |
| 13 (CH3) | 15.4 |
| 14 (CH3) | 24.7 |
| 15 (C) | 171.8 |
| 3a (C) | 166.5 |
| 3b (C) | 127.2 |
| 3c (CH) | 139.4 |
| 3d (CH3) | 15.5 |
| 3ba (CH3) | 20.1 |
| 12a (CH3) | 51.2 |
| 15a (CH3) | 51.8 |
