Spektraris NMR
3,4-Secocucurbita-4,24-diene-3,26,29-trioic acid
Common Name: 3,4-Secocucurbita-4,24-diene-3,26,29-trioic acid
Synonyms: 3,4-Secocucurbita-4,24-diene-3,26,29-trioic acid
CAS Registry Number:
InChI: InChI=1S/C30H46O6/c1-18(8-7-9-19(2)26(33)34)22-14-15-30(6)24-12-10-21(20(3)27(35)36)23(11-13-25(31)32)28(24,4)16-17-29(22,30)5/h9,18,22-24H,7-8,10-17H2,1-6H3,(H,31,32)(H,33,34)(H,35,36)/b19-9+,21-20-/t18-,22-,23-,24-,28+,29-,30+/m1/s1
InChIKey: InChIKey=MLKGNOBMWJPGDM-VXQZCMIRSA-N
Formula: C30H46O6
Molecular Weight: 502.683781
Exact Mass: 502.329439
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Tan, J.W., Dong, Z.J., Liu, J.K. Helv Chim Acta (2000) 83, 3191-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cucurbitanes; 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) | 23.4 |
| 2 (CH2) | 28 |
| 3 (C) | 176.2 |
| 4 (C) | 124.6 |
| 5 (C) | 149.1 |
| 6 (CH2) | 37.1 |
| 7 (CH2) | 25 |
| 8 (CH) | 44.3 |
| 9 (C) | 38.1 |
| 10 (CH) | 43.6 |
| 11 (CH2) | 33.4 |
| 12 (CH2) | 34.5 |
| 13 (C) | 46.1 |
| 14 (C) | 49.4 |
| 15 (CH2) | 30.5 |
| 16 (CH2) | 27.2 |
| 17 (CH) | 51.2 |
| 18 (CH3) | 15.6 |
| 19 (CH3) | 30.8 |
| 20 (CH) | 36.3 |
| 21 (CH3) | 18.8 |
| 22 (CH2) | 35.6 |
| 23 (CH2) | 26 |
| 24 (CH) | 142.6 |
| 25 (C) | 128.9 |
| 26 (C) | 170.6 |
| 27 (CH3) | 12.8 |
| 28 (CH3) | 17.7 |
| 29 (C) | 173 |
| 30 (CH3) | 17.2 |
