Spektraris NMR
16a-Hydroxymollic acid
Common Name: 16a-Hydroxymollic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O5/c1-17(2)8-7-9-18(3)24-19(31)15-27(5)20-10-11-21-28(6,25(34)35)22(32)14-23(33)30(21)16-29(20,30)13-12-26(24,27)4/h8,18-24,31-33H,7,9-16H2,1-6H3,(H,34,35)/t18-,19-,20+,21+,22+,23+,24-,26-,27+,28+,29+,30-/m1/s1
InChIKey: InChIKey=VWNUHNZMJZXAEG-NDOZDWOASA-N
Formula: C30H48O5
Molecular Weight: 488.700258
Exact Mass: 488.350175
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Gutierrez-Lugo, M.T., Singh, M.P., Maiese, W.M., Timmermann, B.N. J Nat Prod (2002) 65, 872-5
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 (CH) | 73.4 |
| 2 (CH2) | 37.8 |
| 3 (CH) | 71.4 |
| 4 (C) | 55.9 |
| 5 (CH) | 38.3 |
| 6 (CH2) | 24 |
| 7 (CH2) | 26.7 |
| 8 (CH) | 50 |
| 9 (C) | 21.5 |
| 10 (C) | 30.4 |
| 11 (CH2) | 26.8 |
| 12 (CH2) | 33.8 |
| 13 (C) | 48 |
| 14 (C) | 48.4 |
| 15 (CH2) | 49 |
| 16 (CH) | 78.1 |
| 17 (CH) | 62.6 |
| 18 (CH3) | 19.8 |
| 19 (CH2) | 31.4 |
| 20 (CH) | 35.6 |
| 21 (CH3) | 19.1 |
| 22 (CH2) | 36.7 |
| 23 (CH2) | 26.5 |
| 24 (CH) | 126.4 |
| 25 (C) | 131.8 |
| 26 (CH3) | 25.9 |
| 27 (CH3) | 17.8 |
| 28 (C) | 180.9 |
| 29 (CH3) | 9.2 |
| 30 (CH3) | 20.6 |
