Spektraris NMR
Tubiferolide methyl ester
Common Name: Tubiferolide methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H46O4/c1-19(2)9-8-10-20(3)22-11-13-29(6)24-17-23-26(21(4)27(33)35-23)31(14-12-25(32)34-7)18-30(24,31)16-15-28(22,29)5/h9,20,22-24,26H,4,8,10-18H2,1-3,5-7H3/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
InChIKey: InChIKey=CLKPXYYJFFVZSE-NOYYCYTFSA-N
Formula: C31H46O4
Molecular Weight: 482.695707
Exact Mass: 482.33961
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Reutrakul, V., Krachangchaeng, C., Tuchinda, P., Pohmakotr, M., Jaipetch, T., Yoosook, C., Kasisit, J., Sophasan, S., Sujarit, K., Santisuk, T. Tetrahedron (2004) 60, 1517-23
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 30.95 |
| 2 (CH2) | 31.25 |
| 3 (C) | 173.42 |
| 4 (C) | 139.27 |
| 5 (CH) | 39.14 |
| 6 (CH) | 74.46 |
| 7 (CH2) | 27.26 |
| 8 (CH) | 38.37 |
| 9 (C) | 25.18 |
| 10 (C) | 28.26 |
| 11 (CH2) | 26.61 |
| 12 (CH2) | 33.01 |
| 13 (C) | 45.7 |
| 14 (C) | 48.66 |
| 15 (CH2) | 34.84 |
| 16 (CH2) | 27.72 |
| 17 (CH) | 51.48 |
| 18 (CH3) | 15.91 |
| 19 (CH2) | 23.18 |
| 20 (CH) | 35.87 |
| 21 (CH3) | 18.4 |
| 22 (CH2) | 36.33 |
| 23 (CH2) | 24.88 |
| 24 (CH) | 125.05 |
| 25 (C) | 131.02 |
| 26 (CH3) | 25.66 |
| 27 (CH3) | 17.6 |
| 28 (CH2) | 122.95 |
| 29 (C) | 170.64 |
| 30 (CH3) | 20.07 |
| 3a (CH3) | 51.75 |
