Spektraris NMR
Lupulin A
Common Name: Lupulin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15?,16-,19+,20-,21-,22+,23+,24-,25+,27-,28+,29+,30-/m1/s1
InChIKey: InChIKey=UEZOFWAZJUOMCN-ZPHNDFQCSA-N
Formula: C30H46O11
Molecular Weight: 582.680806
Exact Mass: 582.304012
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chen, H., Tan, R.X., Liu, Z.L., Zhang, Y., Yang, L. J Nat Prod (1996) 59, 668-70
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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 |
| 2 (CH) | 72.4 |
| 3 (CH) | 71.4 |
| 4 (C) | 62.9 |
| 5 (C) | 45.6 |
| 6 (CH) | 71.8 |
| 7 (CH2) | 33.3 |
| 8 (CH) | 35.8 |
| 9 (C) | 42.4 |
| 10 (CH) | 43.4 |
| 11 (CH) | 82.8 |
| 12 (CH2) | 32.7 |
| 13 (CH) | 40.5 |
| 14 (CH2) | 39.5 |
| 15 (CH) | 104.8 |
| 16 (CH) | 109.2 |
| 17 (CH3) | 16.5 |
| 18 (CH2) | 43.4 |
| 19 (CH2) | 61.5 |
| 20 (CH3) | 13.8 |
| 3a (C) | 175.7 |
| 3b (CH) | 41.5 |
| 3c (CH2) | 26.6 |
| 3d (CH3) | 11 |
| 3ba (CH3) | 16.6 |
| 6a (C) | 170.1 |
| 6b (CH3) | 21.1 |
| 15a (CH3) | 54.5 |
| 19a (C) | 171.1 |
| 19b (CH3) | 20.9 |
