Spektraris NMR
8,8’-bi-3β-angeloyloxy-eremophil-7(11)-en-12,8α(14β,6α)-diolide
Common Name: 8,8’-bi-3β-angeloyloxy-eremophil-7(11)-en-12,8α(14β,6α)-diolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H46O12/c1-9-17(3)31(41)47-23-13-11-21-15-39(25(19(5)33(43)51-39)29-37(21,7)27(23)35(45)49-29)40-16-22-12-14-24(48-32(42)18(4)10-2)28-36(46)50-30(38(22,28)8)26(40)20(6)34(44)52-40/h9-10,21-24,27-30H,11-16H2,1-8H3/b17-9-,18-10-/t21-,22-,23+,24+,27-,28-,29+,30+,37+,38+,39+,40+/m1/s1
InChIKey: InChIKey=BDKDHDGKKPOTMB-XNCPRAKBSA-N
Formula: C40H46O12
Molecular Weight: 718.78757
Exact Mass: 718.298927
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Li, Y.S., Li, S.S., Wang, Z.T., Luo, S.D., Zhu, D.Y. Nat Prod Res (2006) 20, 1241-5
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) | 21.2 |
| 2 (CH2) | 24.8 |
| 3 (CH) | 64.4 |
| 4 (CH) | 42.6 |
| 5 (C) | 44.5 |
| 6 (CH) | 83.8 |
| 7 (C) | 155.7 |
| 8 (C) | 87.9 |
| 9 (CH2) | 34.9 |
| 10 (CH) | 33.8 |
| 11 (C) | 127 |
| 12 (C) | 170.6 |
| 13 (CH3) | 10 |
| 14 (CH3) | 22.8 |
| 15 (C) | 170.8 |
| 1' (CH2) | 21.2 |
| 2' (CH2) | 24.8 |
| 3' (CH) | 64.4 |
| 4' (CH) | 42.6 |
| 5' (C) | 44.5 |
| 6' (CH) | 83.8 |
| 7' (C) | 155.7 |
| 8' (C) | 87.9 |
| 9' (CH2) | 34.9 |
| 10' (CH) | 33.8 |
| 11' (C) | 127 |
| 12' (C) | 170.6 |
| 13' (CH3) | 10 |
| 14' (CH3) | 22.8 |
| 15' (C) | 170.8 |
| 3a (C) | 164.3 |
| 3b (C) | 129.5 |
| 3c (CH) | 139.8 |
| 3d (CH3) | 20.7 |
| 3ba (CH3) | 15.7 |
| 3'a (C) | 164.3 |
| 3'b (C) | 129.5 |
| 3'c (CH) | 139.8 |
| 3'd (CH3) | 20.7 |
| 3'e (CH3) | 15.7 |
