Spektraris NMR
Inermiside I
Common Name: Inermiside I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H76O17/c1-21-30(49)33(52)37(56)40(60-21)64-42(58)47-15-10-23-22(24(47)18-43(2,3)16-17-47)8-9-28-45(23,6)13-11-27-44(4,5)29(12-14-46(27,28)7)63-41-38(57)35(54)32(51)26(62-41)20-59-39-36(55)34(53)31(50)25(19-48)61-39/h21,24-41,48-57H,8-20H2,1-7H3/t21-,24?,25-,26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,45+,46+,47-/m1/s1
InChIKey: InChIKey=USNOOKRGSWSEEX-ANOUZBLBSA-N
Formula: C47H76O17
Molecular Weight: 913.097968
Exact Mass: 912.508251
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Cheng, Z.H., Yu, B.Y., Yang, X.W. Phytochemistry (2002) 61, 379-82
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.62 |
| 2 (CH2) | 26.97 |
| 3 (CH) | 89.11 |
| 4 (C) | 39.8 |
| 5 (CH) | 55.91 |
| 6 (CH2) | 18.87 |
| 7 (CH2) | 39.75 |
| 8 (C) | 38.19 |
| 9 (CH) | 56.65 |
| 10 (C) | 37.34 |
| 11 (CH2) | 18.21 |
| 12 (CH2) | 32.19 |
| 13 (C) | 130.44 |
| 14 (C) | 137.03 |
| 15 (CH2) | 21.13 |
| 16 (CH2) | 24.25 |
| 17 (C) | 45.83 |
| 18 (CH) | 39.62 |
| 19 (CH2) | 41.6 |
| 20 (C) | 30.72 |
| 21 (CH2) | 34.47 |
| 22 (CH2) | 31.38 |
| 23 (CH3) | 28.31 |
| 24 (CH3) | 16.83 |
| 25 (CH3) | 16.83 |
| 26 (CH3) | 21.01 |
| 28 (C) | 176.86 |
| 29 (CH3) | 32.49 |
| 30 (CH3) | 25.16 |
| 1' (CH) | 106.88 |
| 2' (CH) | 74.17 |
| 3' (CH) | 78.54 |
| 4' (CH) | 71.13 |
| 5' (CH) | 78.07 |
| 6' (CH2) | 69.63 |
| 1'' (CH) | 105.43 |
| 2'' (CH) | 75.31 |
| 3'' (CH) | 78.58 |
| 4'' (CH) | 71.68 |
| 5'' (CH) | 78.87 |
| 6'' (CH2) | 62.81 |
| 1''' (CH) | 95.78 |
| 2''' (CH) | 76.11 |
| 3''' (CH) | 78.54 |
| 4''' (CH) | 77.04 |
| 5''' (CH) | 72.89 |
| 6''' (CH3) | 18.99 |
