Spektraris NMR
(22S)-35-Amino-30,31,32,33,34-Pentahydroxybacteriohopane
Common Name: (22S)-35-Amino-30,31,32,33,34-Pentahydroxybacteriohopane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H75NO11/c1-26(39(56-29(4)51)41(58-31(6)53)42(59-32(7)54)40(57-30(5)52)35(55-28(3)50)25-48-27(2)49)33-17-22-44(10)34(33)18-23-46(12)37(44)15-16-38-45(11)21-14-20-43(8,9)36(45)19-24-47(38,46)13/h26,33-42H,14-25H2,1-13H3,(H,48,49)/t26?,33-,34+,35?,36+,37-,38-,39?,40?,41?,42?,44+,45+,46-,47-/m1/s1
InChIKey: InChIKey=YEOILBJDJHNSTE-LOPYYTBRSA-N
Formula: C47H75N1O11
Molecular Weight: 830.100341
Exact Mass: 829.534012
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Neunlist, S., Holst, O., Rohmer, M. Eur J Biochem (1985) 147, 561
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Hopanes; 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) | 40.4 |
| 2 (CH2) | 18.7 |
| 3 (CH2) | 42.2 |
| 4 (C) | 33.4 |
| 5 (CH) | 56.2 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 33.3 |
| 8 (C) | 41.5 |
| 9 (CH) | 50.5 |
| 10 (C) | 37.5 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 24 |
| 13 (CH) | 49.3 |
| 14 (C) | 41.8 |
| 15 (CH2) | 33.7 |
| 16 (CH2) | 23.1 |
| 17 (CH) | 54 |
| 18 (C) | 44.6 |
| 19 (CH2) | 41.6 |
| 20 (CH2) | 28.2 |
| 21 (CH) | 42.9 |
| 22 (CH) | 38.2 |
| 23 (CH3) | 33.4 |
| 24 (CH3) | 21.6 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 16.4 |
| 27 (CH3) | 16.6 |
| 28 (CH3) | 15.9 |
| 29 (CH3) | 14.1 |
| 30 (CH) | 69.8 |
| 30a (CH) | 70.3 |
| 30b (CH) | 70.6 |
| 30c (CH) | 71.1 |
| 30d (CH) | 72.4 |
| 30e (CH2) | 38.9 |
| 30aa (C) | 170.4 |
| 30ab (CH3) | 20.8 |
| 30ac (C) | 170.2 |
| 30ad (CH3) | 20.8 |
| 30ba (C) | 170 |
| 30bb (CH3) | 20.8 |
| 30ca (C) | 169.8 |
| 30cb (CH3) | 20.8 |
| 30da (C) | 169.7 |
| 30db (CH3) | 20.8 |
| 30ea (C) | 169.7 |
| 30eb (CH3) | 23.1 |
