Nonactin (C40H64O12)
BMRB entry bmse000763
Entry DOI: doi:10.13018/BMSE000763
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000763.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000763.molAll files for
bmse000763Time Domain Data:
bmse000763.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C35 | C13 | 80.008 | 1 |
| C33 | C14 | 80.008 | 1 |
| C36 | C15 | 80.008 | 1 |
| C34 | C16 | 80.008 | 1 |
| C32 | C17 | 76.334 | 1 |
| C30 | C18 | 76.334 | 1 |
| C31 | C19 | 76.334 | 1 |
| C29 | C20 | 76.334 | 1 |
| C16 | C21 | 28.123 | 1 |
| C14 | C22 | 28.123 | 1 |
| C15 | C23 | 28.123 | 1 |
| C13 | C24 | 28.123 | 1 |
| C12 | C25 | 31.342 | 1 |
| C10 | C26 | 31.342 | 1 |
| C11 | C27 | 31.342 | 1 |
| C9 | C28 | 31.342 | 1 |
| C27 | C29 | 45.229 | 1 |
| C25 | C30 | 45.229 | 1 |
| C28 | C31 | 45.229 | 1 |
| C26 | C32 | 45.229 | 1 |
| C20 | C33 | 42.208 | 1 |
| C18 | C34 | 42.208 | 1 |
| C19 | C35 | 42.208 | 1 |
| C17 | C36 | 42.208 | 1 |
| C22 | C37 | 69.033 | 1 |
| C24 | C38 | 69.033 | 1 |
| C23 | C39 | 69.033 | 1 |
| C21 | C40 | 69.033 | 1 |
| C39 | C41 | 174.274 | 1 |
| C37 | C42 | 174.274 | 1 |
| C40 | C43 | 174.274 | 1 |
| C38 | C44 | 174.274 | 1 |
| C7 | C45 | 12.853 | 1 |
| C5 | C46 | 12.853 | 1 |
| C8 | C47 | 12.853 | 1 |
| C6 | C48 | 12.853 | 1 |
| C2 | C49 | 20.489 | 1 |
| C4 | C50 | 20.489 | 1 |
| C3 | C51 | 20.489 | 1 |
| C1 | C52 | 20.489 | 1 |
| H115 | H53 | 4.008 | 1 |
| H113 | H54 | 4.008 | 1 |
| H116 | H55 | 4.008 | 1 |
| H114 | H56 | 4.008 | 1 |
| H112 | H57 | 3.846 | 1 |
| H110 | H58 | 3.846 | 1 |
| H111 | H59 | 3.846 | 1 |
| H109 | H60 | 3.846 | 1 |
| H91 | H61 | 1.611 | 4 |
| H91 | H61 | 1.953 | 4 |
| H92 | H62 | 1.611 | 4 |
| H92 | H62 | 1.953 | 4 |
| H87 | H63 | 1.611 | 4 |
| H87 | H63 | 1.953 | 4 |
| H88 | H64 | 1.611 | 4 |
| H88 | H64 | 1.953 | 4 |
| H89 | H65 | 1.611 | 4 |
| H89 | H65 | 1.953 | 4 |
| H90 | H66 | 1.611 | 4 |
| H90 | H66 | 1.953 | 4 |
| H85 | H67 | 1.611 | 4 |
| H85 | H67 | 1.953 | 4 |
| H86 | H68 | 1.611 | 4 |
| H86 | H68 | 1.953 | 4 |
| H83 | H69 | 1.953 | 4 |
| H83 | H69 | 1.490 | 4 |
| H84 | H70 | 1.953 | 4 |
| H84 | H70 | 1.491 | 4 |
| H79 | H71 | 1.953 | 4 |
| H79 | H71 | 1.492 | 4 |
| H80 | H72 | 1.953 | 4 |
| H80 | H72 | 1.493 | 4 |
| H81 | H73 | 1.953 | 4 |
| H81 | H73 | 1.494 | 4 |
| H82 | H74 | 1.953 | 4 |
| H82 | H74 | 1.495 | 4 |
| H77 | H75 | 1.953 | 4 |
| H77 | H75 | 1.496 | 4 |
| H78 | H76 | 1.953 | 4 |
| H78 | H76 | 1.497 | 4 |
| H107 | H77 | 2.497 | 1 |
| H105 | H78 | 2.497 | 1 |
| H108 | H79 | 2.497 | 1 |
| H106 | H80 | 2.497 | 1 |
| H95 | H81 | 1.754 | 1 |
| H96 | H82 | 1.754 | 1 |
| H99 | H83 | 1.754 | 1 |
| H100 | H84 | 1.754 | 1 |
| H97 | H85 | 1.754 | 1 |
| H98 | H86 | 1.754 | 1 |
| H93 | H87 | 1.754 | 1 |
| H94 | H88 | 1.754 | 1 |
| H102 | H89 | 4.965 | 1 |
| H104 | H90 | 4.965 | 1 |
| H103 | H91 | 4.965 | 1 |
| H101 | H92 | 4.965 | 1 |
| H71 | H93 | 1.082 | 1 |
| H72 | H94 | 1.082 | 1 |
| H73 | H95 | 1.082 | 1 |
| H65 | H96 | 1.082 | 1 |
| H66 | H97 | 1.082 | 1 |
| H67 | H98 | 1.082 | 1 |
| H76 | H99 | 1.082 | 1 |
| H75 | H100 | 1.082 | 1 |
| H74 | H101 | 1.082 | 1 |
| H68 | H102 | 1.082 | 1 |
| H69 | H103 | 1.082 | 1 |
| H70 | H104 | 1.082 | 1 |
| H57 | H105 | 1.225 | 1 |
| H58 | H106 | 1.225 | 1 |
| H56 | H107 | 1.225 | 1 |
| H63 | H108 | 1.225 | 1 |
| H64 | H109 | 1.225 | 1 |
| H62 | H110 | 1.225 | 1 |
| H60 | H111 | 1.225 | 1 |
| H59 | H112 | 1.225 | 1 |
| H61 | H113 | 1.225 | 1 |
| H55 | H114 | 1.225 | 1 |
| H54 | H115 | 1.225 | 1 |
| H53 | H116 | 1.225 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
