Spektraris NMR
Harbinatic acid
Common Name: Harbinatic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O5/c1-19(18-26(31)32)6-13-23-20(2)7-14-24-28(3,4)25(16-17-29(23,24)5)34-27(33)15-10-21-8-11-22(30)12-9-21/h7-12,15,19,23-25,30H,6,13-14,16-18H2,1-5H3,(H,31,32)/b15-10+/t19-,23-,24-,25?,29+/m0/s1
InChIKey: InChIKey=NXBXXIQYAWOZQT-UFCPKZARSA-N
Formula: C29H40O5
Molecular Weight: 468.625996
Exact Mass: 468.287574
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Deng, J.Z., Starck, S.R., Hecht, S.M., Ijames, C.F., Hemling, M.E. J Nat Prod (1999) 62, 1000-2
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) | 31.7 |
| 2 (CH2) | 24.1 |
| 3 (CH) | 78 |
| 4 (C) | 36.2 |
| 5 (CH) | 44.5 |
| 6 (CH2) | 22.4 |
| 7 (CH) | 121.8 |
| 8 (C) | 135 |
| 9 (CH) | 54.6 |
| 10 (C) | 36.1 |
| 11 (CH2) | 22.9 |
| 12 (CH2) | 38.8 |
| 13 (CH) | 31.6 |
| 14 (CH2) | 40.8 |
| 15 (C) | 178.2 |
| 16 (CH3) | 21.5 |
| 17 (CH3) | 21.6 |
| 18 (CH3) | 27.3 |
| 19 (CH3) | 19.4 |
| 20 (CH3) | 13.1 |
| 3a (C) | 166.9 |
| 3b (CH) | 115.7 |
| 3c (CH) | 143.9 |
| 3d (C) | 126.8 |
| 3e (CH) | 129.6 |
| 3f (CH) | 115.5 |
| 3g (C) | 157.4 |
| 3h (CH) | 115.5 |
| 3i (CH) | 129.6 |
