Spektraris NMR
Common Name:
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C63H98O28/c1-27-47-48(88-51-44(75)39(70)30(66)23-80-51)46(77)53(83-27)90-49-40(71)31(67)24-81-54(49)91-56(78)63-17-15-57(2,3)19-29(63)28-9-10-35-59(5)13-12-36(60(6,26-65)34(59)11-14-62(35,8)61(28,7)16-18-63)86-55-50(43(74)41(72)32(22-64)85-55)89-52-45(76)42(73)33(25-82-52)84-37(68)20-58(4,79)21-38(69)87-47/h9,27,29-36,39-55,64-67,70-77,79H,10-26H2,1-8H3/t27-,29-,30+,31-,32+,33-,34+,35+,36-,39-,40-,41+,42-,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,58-,59-,60-,61+,62+,63-/m0/s1
InChIKey: InChIKey=OUYKEUMTMURFON-SWURJTLLSA-N
Formula: C63H98O28
Molecular Weight: 1303.437893
Exact Mass: 1302.624463
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Liu, W.Y., Zhang, W.D., Chen, H.S., Gu, Z.B., Li, T.Z., Chen, W.S. Planta Med (2004) 70, 458-64
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) | 45.6 |
| 2 (CH2) | 70.6 |
| 3 (CH) | 84.5 |
| 4 (C) | 44.5 |
| 5 (CH) | 50 |
| 6 (CH2) | 20.1 |
| 7 (CH2) | 34.7 |
| 8 (C) | 41.6 |
| 9 (CH) | 48.9 |
| 10 (C) | 38.7 |
| 11 (CH2) | 25.4 |
| 12 (CH) | 124.4 |
| 13 (C) | 145.7 |
| 14 (C) | 43.3 |
| 15 (CH2) | 30.6 |
| 16 (CH2) | 24.2 |
| 17 (C) | 48.5 |
| 18 (CH) | 42.8 |
| 19 (CH2) | 47.5 |
| 20 (C) | 32.2 |
| 21 (CH2) | 35.4 |
| 22 (CH2) | 33.7 |
| 23 (CH2) | 66.2 |
| 24 (CH3) | 17 |
| 25 (CH3) | 19.1 |
| 26 (CH3) | 19.1 |
| 27 (CH3) | 27.4 |
| 28 (C) | 177.5 |
| 29 (CH3) | 34.6 |
| 30 (CH3) | 25.1 |
| 1' (CH) | 104.4 |
| 2' (CH) | 81.4 |
| 3' (CH) | 80.4 |
| 4' (CH) | 72.9 |
| 5' (CH) | 79.7 |
| 6' (CH2) | 63.9 |
| 1'' (CH) | 106 |
| 2'' (CH) | 75.2 |
| 3'' (CH) | 74 |
| 4'' (CH) | 73.8 |
| 5'' (CH2) | 66.2 |
| 1''' (CH) | 95.6 |
| 2''' (CH) | 76.2 |
| 3''' (CH) | 72.4 |
| 4''' (CH) | 69.1 |
| 5''' (CH2) | 65.8 |
| 1'''' (CH) | 102.1 |
| 2'''' (CH) | 73.9 |
| 3'''' (CH) | 80 |
| 4'''' (CH) | 74.7 |
| 5'''' (CH) | 69.4 |
| 6'''' (CH3) | 19.7 |
| 1''''' (CH) | 108.1 |
| 2''''' (CH) | 76.1 |
| 3''''' (CH) | 79.5 |
| 4''''' (CH) | 72.5 |
| 5''''' (CH2) | 68.4 |
| 1'''''' (C) | 172.6 |
| 2'''''' (CH2) | 47.8 |
| 3'''''' (C) | 71.6 |
| 4'''''' (CH2) | 49.3 |
| 5'''''' (C) | 172.8 |
| 6'''''' (CH3) | 27.9 |
