Dihydroisorescinnamine (C35H44N2O9)
BMRB entry bmse001300
Entry DOI: doi:10.13018/BMSE001300
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley
NMR-STAR file:
bmse001300.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001300.molAll files for
bmse001300Time Domain Data:
bmse001300.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
| Atom ID | Value | Ambiguity Code |
|---|---|---|
| C1 | 55.1036 | 1 |
| C2 | 55.7009 | 1 |
| C3 | 55.7009 | 1 |
| C4 | 59.9078 | 1 |
| C5 | 60.0884 | 1 |
| C6 | 51.731 | 1 |
| C7 | 30.7283 | 1 |
| C8 | 107.8968 | 1 |
| C9 | 118.0288 | 1 |
| C10 | 35.6691 | 1 |
| C11 | 21.6322 | 1 |
| C12 | 52.5922 | 1 |
| C13 | 105.4334 | 1 |
| C14 | 105.4334 | 1 |
| C15 | 30.3002 | 1 |
| C16 | 94.5966 | 1 |
| C17 | 27.2181 | 1 |
| C18 | 59.2407 | 1 |
| C19 | 136.2098 | 1 |
| C20 | 37.1065 | 1 |
| C21 | 155.0257 | 1 |
| C22 | 121.0567 | 1 |
| C23 | 106.2085 | 1 |
| C24 | 33.6326 | 1 |
| C25 | 136.7166 | 1 |
| C26 | 59.8676 | 1 |
| C27 | 152.6815 | 1 |
| C28 | 152.6815 | 1 |
| C29 | 76.7191 | 1 |
| C30 | 171.7189 | 1 |
| C31 | 51.0793 | 1 |
| C32 | 133.8229 | 1 |
| C33 | 135.6724 | 1 |
| C34 | 77.3776 | 1 |
| C35 | 171.8636 | 1 |
| H47 | 3.7391 | 1 |
| H48 | 3.7391 | 1 |
| H49 | 3.7391 | 1 |
| H50 | 3.7036 | 1 |
| H51 | 3.7036 | 1 |
| H52 | 3.7036 | 1 |
| H53 | 3.7036 | 1 |
| H54 | 3.7036 | 1 |
| H55 | 3.7036 | 1 |
| H56 | 3.5772 | 1 |
| H57 | 3.5772 | 1 |
| H58 | 3.5772 | 1 |
| H59 | 3.3127 | 1 |
| H60 | 3.3127 | 1 |
| H61 | 3.3127 | 1 |
| H62 | 3.7628 | 1 |
| H63 | 3.7628 | 1 |
| H64 | 3.7628 | 1 |
| H65 | 2.7916 | 1 |
| H66 | 2.7916 | 1 |
| H67 | 6.6156 | 1 |
| H68 | 7.2246 | 1 |
| H69 | 2.6241 | 1 |
| H70 | 2.6241 | 1 |
| H71 | 2.5421 | 2 |
| H72 | 2.6989 | 2 |
| H73 | 2.3809 | 2 |
| H74 | 2.8428 | 2 |
| H75 | 6.5181 | 1 |
| H76 | 6.5181 | 1 |
| H77 | 1.6757 | 2 |
| H78 | 1.9502 | 2 |
| H79 | 6.8127 | 1 |
| H80 | 1.4119 | 2 |
| H81 | 1.854 | 2 |
| H82 | 2.5151 | 2 |
| H83 | 2.7204 | 2 |
| H84 | 2.2069 | 1 |
| H85 | 2.0144 | 1 |
| H86 | 3.0442 | 1 |
| H87 | 4.7385 | 1 |
| H88 | 2.7599 | 1 |
| H89 | 3.5238 | 1 |
| H90 | 10.5883 | 1 |
NMR experiments
1: 1D 1H
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
