Spektraris NMR
Common Name:
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C66H110O33/c1-25(2)10-9-16-66(87,61(86)99-58-51(85)46(80)40(74)31(21-68)92-58)29-13-18-64(7)28(29)11-12-35-62(5)17-15-36(63(6,24-70)34(62)14-19-65(35,64)8)95-60-54(98-56-49(83)44(78)38(72)27(4)90-56)52(42(76)32(22-69)93-60)96-59-53(97-57-50(84)45(79)39(73)30(20-67)91-57)47(81)41(75)33(94-59)23-88-55-48(82)43(77)37(71)26(3)89-55/h10,26-60,67-85,87H,9,11-24H2,1-8H3/t26-,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-,57-,58-,59-,60-,62-,63+,64+,65+,66-/m0/s1
InChIKey: InChIKey=PHNQVDPGHUKNMO-GFJHZWKNSA-N
Formula: C66H110O33
Molecular Weight: 1431.562415
Exact Mass: 1430.692936
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Yang, Z., Chen, Q., Hu, L. Phytochemistry (2007) 68, 1752-61
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 40.2 |
| 2 (CH2) | 26.4 |
| 3 (CH) | 90.2 |
| 4 (C) | 50.6 |
| 5 (CH) | 57.8 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 36.7 |
| 8 (C) | 41.2 |
| 9 (CH) | 51.6 |
| 10 (C) | 37.5 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 24.5 |
| 13 (CH) | 41.7 |
| 14 (C) | 50.7 |
| 15 (CH2) | 31.3 |
| 16 (CH2) | 27.1 |
| 17 (CH) | 49.3 |
| 18 (CH3) | 40.2 |
| 19 (CH3) | 17 |
| 20 (C) | 79.6 |
| 21 (C) | 176.4 |
| 22 (CH2) | 40.2 |
| 23 (CH2) | 19 |
| 24 (CH) | 125.7 |
| 25 (C) | 131.8 |
| 26 (CH3) | 26.2 |
| 27 (CH3) | 18.3 |
| 28 (CH3) | 23 |
| 29 (CH2) | 63.5 |
| 30 (CH3) | 16.4 |
| 1' (CH) | 104.9 |
| 2' (CH) | 76.7 |
| 3' (CH) | 89.2 |
| 4' (CH) | 71 |
| 5' (CH) | 78.7 |
| 6' (CH2) | 63 |
| 1'' (CH) | 104.3 |
| 2'' (CH) | 75.4 |
| 3'' (CH) | 80.7 |
| 4'' (CH) | 71.9 |
| 5'' (CH) | 78.7 |
| 6'' (CH2) | 68.2 |
| 1''' (CH) | 101.1 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 72.6 |
| 4''' (CH) | 74.2 |
| 5''' (CH) | 70.5 |
| 6''' (CH3) | 19 |
| 1'''' (CH) | 105.6 |
| 2'''' (CH) | 75.8 |
| 3'''' (CH) | 78.8 |
| 4'''' (CH) | 70.3 |
| 5'''' (CH) | 78.8 |
| 6'''' (CH2) | 62.8 |
| 1''''' (CH) | 102.9 |
| 2''''' (CH) | 72.5 |
| 3''''' (CH) | 73 |
| 4''''' (CH) | 74.4 |
| 5''''' (CH) | 70.2 |
| 6''''' (CH3) | 18.8 |
| 1'''''' (CH) | 94.7 |
| 2'''''' (CH) | 70.3 |
| 3'''''' (CH) | 78.3 |
| 4'''''' (CH) | 72.5 |
| 5'''''' (CH) | 78.9 |
| 6'''''' (CH2) | 63 |
