Spektraris NMR
Simaroubin B
Common Name: Simaroubin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H48O9/c1-10-19(2)30(40)44-24-17-36-18-37(36,14-11-22(36)21-15-23(43-31(21)41)29-33(6,7)46-29)35(9)26(42-20(3)38)16-25-32(4,5)45-27(39)12-13-34(25,8)28(24)35/h10,12-13,15,22-26,28-29H,11,14,16-18H2,1-9H3/b19-10+/t22-,23?,24+,25-,26+,28+,29?,34-,35+,36+,37+/m0/s1
InChIKey: InChIKey=DPNJIAGNFYONGX-PADMDVRNSA-N
Formula: C37H48O9
Molecular Weight: 636.773029
Exact Mass: 636.329833
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Grosvenor, S.N., Mascoll, K., McLean, S., Reynolds, W.F., Tinto, W.F. J Nat Prod (2006) 69, 1315-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloapotirucallanes; 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) | 156.3 |
| 2 (CH) | 117.8 |
| 3 (C) | 167.5 |
| 4 (C) | 84.2 |
| 5 (CH) | 48.7 |
| 6 (CH2) | 26.9 |
| 7 (CH) | 74.1 |
| 8 (C) | 39.1 |
| 9 (CH) | 48.9 |
| 10 (C) | 43.6 |
| 11 (CH) | 68.4 |
| 12 (CH2) | 34.1 |
| 13 (C) | 27.8 |
| 14 (C) | 35.1 |
| 15 (CH2) | 26.9 |
| 16 (CH2) | 28.2 |
| 17 (CH) | 42.9 |
| 18 (CH2) | 13.7 |
| 19 (CH3) | 17.7 |
| 20 (C) | 138.3 |
| 21 (C) | 172.2 |
| 22 (CH) | 141.9 |
| 23 (CH) | 81.2 |
| 24 (CH) | 62.8 |
| 25 (C) | 57.6 |
| 26 (CH3) | 19.5 |
| 27 (CH3) | 24.7 |
| 28 (CH3) | 26 |
| 29 (CH3) | 24.7 |
| 30 (CH3) | 20.1 |
| 7a (C) | 169.9 |
| 7b (CH3) | 21.4 |
| 11a (C) | 167.1 |
| 11b (C) | 138.6 |
| 11c (CH) | 128.4 |
| 11d (CH3) | 14.3 |
| 11ba (CH3) | 12.2 |
