Spektraris NMR
Seco-coccinic acid E
Common Name: Seco-coccinic acid E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-19(2)22-10-11-25-24(28(22,6)16-15-27(32)33)14-18-29(7)23(13-17-30(25,29)8)21(5)9-12-26(31)20(3)4/h11,21-24,26,31H,1,3,9-10,12-18H2,2,4-8H3,(H,32,33)/t21-,22+,23-,24-,26-,28+,29-,30+/m1/s1
InChIKey: InChIKey=ZMCRUDHUTIZNBA-XDZMNQSHSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Wang, N., Li, Z., Song, D., Li, W., Fu, H., Koike, K., Pei, Y., Jing, Y., Hua, H. J Nat Prod (2008) 71, 990-4
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) | 30 |
| 2 (CH2) | 30 |
| 3 (C) | 176.9 |
| 4 (C) | 150.4 |
| 5 (CH) | 45.7 |
| 6 (CH2) | 29.7 |
| 7 (CH) | 118.2 |
| 8 (C) | 147.1 |
| 9 (CH) | 39.2 |
| 10 (C) | 36.7 |
| 11 (CH2) | 18.9 |
| 12 (CH2) | 34.3 |
| 13 (C) | 44 |
| 14 (C) | 51.9 |
| 15 (CH2) | 34.4 |
| 16 (CH2) | 28.6 |
| 17 (CH) | 53.5 |
| 18 (CH3) | 21.9 |
| 19 (CH3) | 24.3 |
| 20 (CH) | 36.4 |
| 21 (CH3) | 18.8 |
| 22 (CH2) | 32.5 |
| 23 (CH2) | 32.8 |
| 24 (CH) | 75.7 |
| 25 (C) | 149.5 |
| 26 (CH2) | 110.1 |
| 27 (CH3) | 18.2 |
| 28 (CH2) | 112.2 |
| 29 (CH3) | 26 |
| 30 (CH3) | 27.6 |
