Spektraris NMR
Poricoic acid A
Common Name: Poricoic acid A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
InChIKey: InChIKey=KVAQLXUMUVEKGR-SMFZDKLCSA-N
Formula: C31H46O5
Molecular Weight: 498.695112
Exact Mass: 498.334525
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Tai, T., Shingu, T., Kikuchi, T., Tezuka, Y., Akahori, A. Phytochemistry (1995) 39, 1165-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 36.4 |
| 2 (CH2) | 30.2 |
| 3 (C) | 176.4 |
| 4 (C) | 149.1 |
| 5 (CH) | 50.7 |
| 6 (CH2) | 28.6 |
| 7 (CH) | 117.9 |
| 8 (C) | 141.6 |
| 9 (C) | 137.5 |
| 10 (C) | 38.8 |
| 11 (CH) | 120.2 |
| 12 (CH2) | 37 |
| 13 (C) | 45.6 |
| 14 (C) | 49.3 |
| 15 (CH2) | 43.8 |
| 16 (CH) | 76.4 |
| 17 (CH) | 57.5 |
| 18 (CH3) | 18.3 |
| 19 (CH3) | 22.2 |
| 20 (CH) | 48.3 |
| 21 (C) | 178.4 |
| 22 (CH2) | 31.3 |
| 23 (CH2) | 33.2 |
| 24 (C) | 156 |
| 25 (CH) | 34.1 |
| 26 (CH3) | 22 |
| 27 (CH3) | 21.9 |
| 28 (CH2) | 112.1 |
| 29 (CH3) | 22.2 |
| 30 (CH3) | 24.8 |
| 24a (CH2) | 107 |
