Spektraris NMR
Calcicolin-B
Common Name: Calcicolin-B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O8/c1-9-16(3)23(32)20-12-11-18(5)29(8)25(20)28(7,19(6)24(33)26(29)34)13-21(38-27(35)17(4)10-2)30(36)14-22(31)37-15-30/h9-10,20-21,25-26,34,36H,5-6,11-15H2,1-4,7-8H3/b16-9+,17-10+/t20-,21?,25+,26-,28-,29-,30?/m0/s1
InChIKey: InChIKey=YLEFOFUEKXNJJL-KFJVTQTJSA-N
Formula: C30H40O8
Molecular Weight: 528.634946
Exact Mass: 528.272318
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rasikari, H.L., Leach, D.N., Waterman, P.G., Spooner-Hart, R.N., Basta, A.H., Banbury, L.K., Winter, K.M., Forster, P.I. Phytochemistry (2005) 66, 2844-50
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) | 72.7 |
| 2 (CH2) | 34.9 |
| 3 (CH2) | 30.6 |
| 4 (C) | 150.7 |
| 5 (C) | 46.8 |
| 6 (CH) | 78.2 |
| 7 (C) | 200.5 |
| 8 (C) | 149 |
| 9 (C) | 42.5 |
| 10 (CH) | 47.8 |
| 11 (CH2) | 43.9 |
| 12 (CH) | 73.7 |
| 13 (C) | 79.3 |
| 14 (CH2) | 38.8 |
| 15 (C) | 175.1 |
| 16 (CH2) | 75.8 |
| 17 (CH2) | 109.6 |
| 18 (CH3) | 29.8 |
| 19 (CH2) | 128.6 |
| 20 (CH3) | 14.4 |
| 1a (C) | 166.8 |
| 1b (C) | 129.3 |
| 1c (CH) | 138.5 |
| 1d (CH3) | 12.5 |
| 1ba (CH3) | 14.8 |
| 12a (C) | 167.8 |
| 12b (C) | 128.1 |
| 12c (CH) | 140.6 |
| 12d (CH3) | 12.3 |
| 12ba (CH3) | 14.8 |
