Spektraris NMR
Calcicolin-A
Common Name: Calcicolin-A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O8/c1-9-16(4)26(34)37-20(29(35)13-21(30)36-14-29)12-27(7)18(6)23(32)25(33)28(8)17(5)10-11-19(24(27)28)22(31)15(2)3/h9,15,19-20,24-25,33,35H,5-6,10-14H2,1-4,7-8H3/b16-9+/t19-,20?,24+,25-,27-,28-,29?/m0/s1
InChIKey: InChIKey=KENFQOZHLAWZSB-CNVVBPBXSA-N
Formula: C29H40O8
Molecular Weight: 516.624211
Exact Mass: 516.272318
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) | 34.7 |
| 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) | 42.4 |
| 10 (CH) | 47.8 |
| 11 (CH2) | 44 |
| 12 (CH) | 73.7 |
| 13 (C) | 79.3 |
| 14 (CH2) | 38.8 |
| 15 (C) | 174.9 |
| 16 (CH2) | 75.8 |
| 17 (CH2) | 109.6 |
| 18 (CH3) | 29.8 |
| 19 (CH2) | 128.6 |
| 20 (CH3) | 14.4 |
| 1a (C) | 176 |
| 1b (CH) | 34.9 |
| 1c (CH3) | 19.4 |
| 1ba (CH3) | 18.8 |
| 12a (C) | 167.7 |
| 12b (C) | 128.1 |
| 12c (CH) | 140.6 |
| 12d (CH3) | 12.3 |
| 12ba (CH3) | 14.8 |
