Spektraris NMR
CSID:8255594
Common Name: CSID:8255594
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H90O29/c1-20-7-10-55(75-18-20)21(2)56(73)33(85-55)12-25-23-6-5-22-11-28(26(61)13-53(22,3)24(23)8-9-54(25,56)4)76-49-42(71)39(68)44(32(17-60)80-49)81-52-47(46(37(66)31(16-59)79-52)83-48-40(69)34(63)27(62)19-74-48)84-51-43(72)45(36(65)30(15-58)78-51)82-50-41(70)38(67)35(64)29(14-57)77-50/h5,20-21,23-52,57-73H,6-19H2,1-4H3/t20-,21-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50+,51+,52+,53+,54+,55-,56-/m1/s1
InChIKey: InChIKey=DBQVTHFMYFLZEA-MSOAKNCESA-N
Formula: C56H90O29
Molecular Weight: 1227.298621
Exact Mass: 1226.556777
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Mimaki, Y., Watanabe, K., Ando, Y., Sakuma, C., Sashida, Y., Furuya, S., Sakagami, H. J Nat Prod (2001) 64, 17-22
Species:
Notes: Family : Steroids, Type : Spirostanes; 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) | 45.8 |
| 2 (CH) | 70.1 |
| 3 (CH) | 84.6 |
| 4 (CH2) | 37.6 |
| 5 (C) | 140.1 |
| 6 (CH) | 122 |
| 7 (CH2) | 32.3 |
| 8 (CH) | 32 |
| 9 (CH) | 50.1 |
| 10 (C) | 37.9 |
| 11 (CH2) | 21 |
| 12 (CH2) | 32.1 |
| 13 (C) | 45.1 |
| 14 (CH) | 52.9 |
| 15 (CH2) | 31.8 |
| 16 (CH) | 90 |
| 17 (C) | 90.1 |
| 18 (CH3) | 17.1 |
| 19 (CH3) | 20.5 |
| 20 (CH) | 44.8 |
| 21 (CH3) | 9.8 |
| 22 (C) | 109.8 |
| 23 (CH2) | 31.8 |
| 24 (CH2) | 28.8 |
| 25 (CH) | 30.4 |
| 26 (CH2) | 66.7 |
| 27 (CH3) | 17.3 |
| 1' (CH) | 103.3 |
| 2' (CH) | 72.7 |
| 3' (CH) | 75.4 |
| 4' (CH) | 79 |
| 5' (CH) | 75.7 |
| 6' (CH2) | 60.6 |
| 1'' (CH) | 104 |
| 2'' (CH) | 80.6 |
| 3'' (CH) | 87 |
| 4'' (CH) | 70.4 |
| 5'' (CH) | 77.5 |
| 6'' (CH2) | 62.9 |
| 1''' (CH) | 104.4 |
| 2''' (CH) | 74.7 |
| 3''' (CH) | 87.8 |
| 4''' (CH) | 69.7 |
| 5''' (CH) | 77.8 |
| 6''' (CH2) | 62.3 |
| 1'''' (CH) | 105.4 |
| 2'''' (CH) | 75.6 |
| 3'''' (CH) | 78 |
| 4'''' (CH) | 71.5 |
| 5'''' (CH) | 78.4 |
| 6'''' (CH2) | 62.5 |
| 1''''' (CH) | 104.9 |
| 2''''' (CH) | 75.2 |
| 3''''' (CH) | 78.5 |
| 4''''' (CH) | 70.7 |
| 5''''' (CH2) | 67.2 |
