Beta-carotene (C40H56)
BMRB entry bmse000832
Entry DOI: doi:10.13018/BMSE000832
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000832.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000832.molAll files for
bmse000832Time Domain Data:
bmse000832.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 |
|---|---|---|---|
| C39 | C1 | 34.269 | 1 |
| C40 | C2 | 34.269 | 1 |
| C30 | C3 | 39.616 | 4 |
| C30 | C3 | 33.107 | 4 |
| C29 | C4 | 39.616 | 4 |
| C29 | C4 | 33.107 | 4 |
| C15 | C5 | 19.254 | 1 |
| C16 | C6 | 19.254 | 1 |
| C37 | C7 | 137.897 | 4 |
| C37 | C7 | 136.477 | 4 |
| C37 | C7 | 136.023 | 4 |
| C37 | C7 | 129.391 | 4 |
| C38 | C8 | 137.897 | 4 |
| C38 | C8 | 136.477 | 4 |
| C38 | C8 | 136.023 | 4 |
| C38 | C8 | 129.391 | 4 |
| C23 | C9 | 39.616 | 4 |
| C23 | C9 | 33.107 | 4 |
| C24 | C10 | 39.616 | 4 |
| C24 | C10 | 33.107 | 4 |
| C36 | C11 | 137.897 | 4 |
| C36 | C11 | 136.477 | 4 |
| C36 | C11 | 136.023 | 4 |
| C36 | C11 | 129.391 | 4 |
| C35 | C12 | 137.897 | 4 |
| C35 | C12 | 136.477 | 4 |
| C35 | C12 | 136.023 | 4 |
| C35 | C12 | 129.391 | 4 |
| C9 | C13 | 28.975 | 1 |
| C10 | C14 | 28.975 | 1 |
| C7 | C15 | 28.975 | 1 |
| C8 | C16 | 28.975 | 1 |
| C28 | C17 | 137.773 | 4 |
| C28 | C17 | 137.231 | 4 |
| C28 | C17 | 132.428 | 4 |
| C28 | C17 | 130.844 | 4 |
| C28 | C17 | 129.982 | 4 |
| C28 | C17 | 126.638 | 4 |
| C28 | C17 | 125.026 | 4 |
| C27 | C18 | 137.773 | 4 |
| C27 | C18 | 137.231 | 4 |
| C27 | C18 | 132.428 | 4 |
| C27 | C18 | 130.844 | 4 |
| C27 | C18 | 129.982 | 4 |
| C27 | C18 | 126.638 | 4 |
| C27 | C18 | 125.026 | 4 |
| C6 | C19 | 21.788 | 1 |
| C5 | C20 | 21.788 | 1 |
| C26 | C21 | 137.773 | 4 |
| C26 | C21 | 137.231 | 4 |
| C26 | C21 | 132.428 | 4 |
| C26 | C21 | 130.844 | 4 |
| C26 | C21 | 129.982 | 4 |
| C26 | C21 | 126.638 | 4 |
| C26 | C21 | 125.026 | 4 |
| C25 | C22 | 137.773 | 4 |
| C25 | C22 | 137.231 | 4 |
| C25 | C22 | 132.428 | 4 |
| C25 | C22 | 130.844 | 4 |
| C25 | C22 | 129.982 | 4 |
| C25 | C22 | 126.638 | 4 |
| C25 | C22 | 125.026 | 4 |
| C33 | C23 | 137.897 | 4 |
| C33 | C23 | 136.477 | 4 |
| C33 | C23 | 136.023 | 4 |
| C33 | C23 | 129.391 | 4 |
| C34 | C24 | 137.897 | 4 |
| C34 | C24 | 136.477 | 4 |
| C34 | C24 | 136.023 | 4 |
| C34 | C24 | 129.391 | 4 |
| C4 | C25 | 12.827 | 4 |
| C4 | C25 | 12.771 | 4 |
| C3 | C26 | 12.827 | 4 |
| C3 | C26 | 12.771 | 4 |
| C21 | C27 | 137.773 | 4 |
| C21 | C27 | 137.231 | 4 |
| C21 | C27 | 132.428 | 4 |
| C21 | C27 | 130.844 | 4 |
| C21 | C27 | 129.982 | 4 |
| C21 | C27 | 126.638 | 4 |
| C21 | C27 | 125.026 | 4 |
| C22 | C28 | 137.773 | 4 |
| C22 | C28 | 137.231 | 4 |
| C22 | C28 | 132.428 | 4 |
| C22 | C28 | 130.844 | 4 |
| C22 | C28 | 129.982 | 4 |
| C22 | C28 | 126.638 | 4 |
| C22 | C28 | 125.026 | 4 |
| C14 | C29 | 137.773 | 4 |
| C14 | C29 | 137.231 | 4 |
| C14 | C29 | 132.428 | 4 |
| C14 | C29 | 130.844 | 4 |
| C14 | C29 | 129.982 | 4 |
| C14 | C29 | 126.638 | 4 |
| C14 | C29 | 125.026 | 4 |
| C13 | C30 | 137.773 | 4 |
| C13 | C30 | 137.231 | 4 |
| C13 | C30 | 132.428 | 4 |
| C13 | C30 | 130.844 | 4 |
| C13 | C30 | 129.982 | 4 |
| C13 | C30 | 126.638 | 4 |
| C13 | C30 | 125.026 | 4 |
| C19 | C31 | 137.773 | 4 |
| C19 | C31 | 137.231 | 4 |
| C19 | C31 | 132.428 | 4 |
| C19 | C31 | 130.844 | 4 |
| C19 | C31 | 129.982 | 4 |
| C19 | C31 | 126.638 | 4 |
| C19 | C31 | 125.026 | 4 |
| C20 | C32 | 137.773 | 4 |
| C20 | C32 | 137.231 | 4 |
| C20 | C32 | 132.428 | 4 |
| C20 | C32 | 130.844 | 4 |
| C20 | C32 | 129.982 | 4 |
| C20 | C32 | 126.638 | 4 |
| C20 | C32 | 125.026 | 4 |
| C32 | C33 | 137.897 | 4 |
| C32 | C33 | 136.477 | 4 |
| C32 | C33 | 136.023 | 4 |
| C32 | C33 | 129.391 | 4 |
| C31 | C34 | 137.897 | 4 |
| C31 | C34 | 136.477 | 4 |
| C31 | C34 | 136.023 | 4 |
| C31 | C34 | 129.391 | 4 |
| C1 | C35 | 12.827 | 4 |
| C1 | C35 | 12.771 | 4 |
| C2 | C36 | 12.827 | 4 |
| C2 | C36 | 12.771 | 4 |
| C18 | C37 | 137.773 | 4 |
| C18 | C37 | 137.231 | 4 |
| C18 | C37 | 132.428 | 4 |
| C18 | C37 | 130.844 | 4 |
| C18 | C37 | 129.982 | 4 |
| C18 | C37 | 126.638 | 4 |
| C18 | C37 | 125.026 | 4 |
| C17 | C38 | 137.773 | 4 |
| C17 | C38 | 137.231 | 4 |
| C17 | C38 | 132.428 | 4 |
| C17 | C38 | 130.844 | 4 |
| C17 | C38 | 129.982 | 4 |
| C17 | C38 | 126.638 | 4 |
| C17 | C38 | 125.026 | 4 |
| C12 | C39 | 137.773 | 4 |
| C12 | C39 | 137.231 | 4 |
| C12 | C39 | 132.428 | 4 |
| C12 | C39 | 130.844 | 4 |
| C12 | C39 | 129.982 | 4 |
| C12 | C39 | 126.638 | 4 |
| C12 | C39 | 125.026 | 4 |
| C11 | C40 | 137.773 | 4 |
| C11 | C40 | 137.231 | 4 |
| C11 | C40 | 132.428 | 4 |
| C11 | C40 | 130.844 | 4 |
| C11 | C40 | 129.982 | 4 |
| C11 | C40 | 126.638 | 4 |
| C11 | C40 | 125.026 | 4 |
| H93 | H41 | 1.466 | 4 |
| H93 | H41 | 2.019 | 4 |
| H94 | H42 | 1.466 | 4 |
| H94 | H42 | 2.019 | 4 |
| H95 | H43 | 1.466 | 4 |
| H95 | H43 | 2.019 | 4 |
| H96 | H44 | 1.466 | 4 |
| H96 | H44 | 2.019 | 4 |
| H77 | H45 | 1.973 | |
| H78 | H46 | 1.973 | |
| H75 | H47 | 1.973 | |
| H76 | H48 | 1.973 | |
| H85 | H49 | 1.466 | 4 |
| H85 | H49 | 2.019 | 4 |
| H86 | H50 | 1.466 | 4 |
| H86 | H50 | 2.019 | 4 |
| H87 | H51 | 1.466 | 4 |
| H87 | H51 | 2.019 | 4 |
| H88 | H52 | 1.466 | 4 |
| H88 | H52 | 2.019 | 4 |
| H59 | H53 | 1.719 | 1 |
| H62 | H54 | 1.719 | 1 |
| H64 | H55 | 1.719 | 1 |
| H63 | H56 | 1.719 | 1 |
| H61 | H57 | 1.719 | 1 |
| H60 | H58 | 1.719 | 1 |
| H70 | H59 | 1.719 | 1 |
| H68 | H60 | 1.719 | 1 |
| H69 | H61 | 1.719 | 1 |
| H65 | H62 | 1.719 | 1 |
| H67 | H63 | 1.719 | 1 |
| H66 | H64 | 1.719 | 1 |
| H92 | H65 | 6.676 | 4 |
| H92 | H65 | 6.642 | 4 |
| H92 | H65 | 6.620 | 4 |
| H92 | H65 | 6.354 | 4 |
| H92 | H65 | 6.249 | 4 |
| H92 | H65 | 6.151 | 4 |
| H92 | H65 | 6.113 | 4 |
| H91 | H66 | 6.676 | 4 |
| H91 | H66 | 6.642 | 4 |
| H91 | H66 | 6.620 | 4 |
| H91 | H66 | 6.354 | 4 |
| H91 | H66 | 6.249 | 4 |
| H91 | H66 | 6.151 | 4 |
| H91 | H66 | 6.113 | 4 |
| H53 | H67 | 1.614 | 4 |
| H54 | H68 | 1.614 | 4 |
| H55 | H69 | 1.614 | 4 |
| H57 | H70 | 1.614 | 4 |
| H58 | H71 | 1.614 | 4 |
| H56 | H72 | 1.614 | 4 |
| H89 | H73 | 6.676 | 4 |
| H89 | H73 | 6.642 | 4 |
| H89 | H73 | 6.620 | 4 |
| H89 | H73 | 6.354 | 4 |
| H89 | H73 | 6.249 | 4 |
| H89 | H73 | 6.151 | 4 |
| H89 | H73 | 6.113 | 4 |
| H90 | H74 | 6.676 | 4 |
| H90 | H74 | 6.642 | 4 |
| H90 | H74 | 6.620 | 4 |
| H90 | H74 | 6.354 | 4 |
| H90 | H74 | 6.249 | 4 |
| H90 | H74 | 6.151 | 4 |
| H90 | H74 | 6.113 | 4 |
| H51 | H75 | 1.031 | 1 |
| H52 | H76 | 1.031 | 1 |
| H50 | H77 | 1.031 | 1 |
| H47 | H78 | 1.031 | 1 |
| H48 | H79 | 1.031 | 1 |
| H49 | H80 | 1.031 | 1 |
| H84 | H81 | 6.676 | 4 |
| H84 | H81 | 6.642 | 4 |
| H84 | H81 | 6.620 | 4 |
| H84 | H81 | 6.354 | 4 |
| H84 | H81 | 6.249 | 4 |
| H84 | H81 | 6.151 | 4 |
| H84 | H81 | 6.113 | 4 |
| H83 | H82 | 6.676 | 4 |
| H83 | H82 | 6.642 | 4 |
| H83 | H82 | 6.620 | 4 |
| H83 | H82 | 6.354 | 4 |
| H83 | H82 | 6.249 | 4 |
| H83 | H82 | 6.151 | 4 |
| H83 | H82 | 6.113 | 4 |
| H73 | H83 | 6.676 | 4 |
| H73 | H83 | 6.642 | 4 |
| H73 | H83 | 6.620 | 4 |
| H73 | H83 | 6.354 | 4 |
| H73 | H83 | 6.249 | 4 |
| H73 | H83 | 6.151 | 4 |
| H73 | H83 | 6.113 | 4 |
| H74 | H84 | 6.676 | 4 |
| H74 | H84 | 6.642 | 4 |
| H74 | H84 | 6.620 | 4 |
| H74 | H84 | 6.354 | 4 |
| H74 | H84 | 6.249 | 4 |
| H74 | H84 | 6.151 | 4 |
| H74 | H84 | 6.113 | 4 |
| H81 | H85 | 6.676 | 4 |
| H81 | H85 | 6.642 | 4 |
| H81 | H85 | 6.620 | 4 |
| H81 | H85 | 6.354 | 4 |
| H81 | H85 | 6.249 | 4 |
| H81 | H85 | 6.151 | 4 |
| H81 | H85 | 6.113 | 4 |
| H82 | H86 | 6.676 | 4 |
| H82 | H86 | 6.642 | 4 |
| H82 | H86 | 6.620 | 4 |
| H82 | H86 | 6.354 | 4 |
| H82 | H86 | 6.249 | 4 |
| H82 | H86 | 6.151 | 4 |
| H82 | H86 | 6.113 | 4 |
| H45 | H87 | 1.031 | 1 |
| H46 | H88 | 1.031 | 1 |
| H44 | H89 | 1.031 | 1 |
| H42 | H90 | 1.031 | 1 |
| H43 | H91 | 1.031 | 1 |
| H41 | H92 | 1.031 | 1 |
| H80 | H93 | 6.676 | 4 |
| H80 | H93 | 6.642 | 4 |
| H80 | H93 | 6.620 | 4 |
| H80 | H93 | 6.354 | 4 |
| H80 | H93 | 6.249 | 4 |
| H80 | H93 | 6.151 | 4 |
| H80 | H93 | 6.113 | 4 |
| H79 | H94 | 6.676 | 4 |
| H79 | H94 | 6.642 | 4 |
| H79 | H94 | 6.620 | 4 |
| H79 | H94 | 6.354 | 4 |
| H79 | H94 | 6.249 | 4 |
| H79 | H94 | 6.151 | 4 |
| H79 | H94 | 6.113 | 4 |
| H72 | H95 | 6.676 | 4 |
| H72 | H95 | 6.642 | 4 |
| H72 | H95 | 6.620 | 4 |
| H72 | H95 | 6.354 | 4 |
| H72 | H95 | 6.249 | 4 |
| H72 | H95 | 6.151 | 4 |
| H72 | H95 | 6.113 | 4 |
| H71 | H96 | 6.676 | 4 |
| H71 | H96 | 6.642 | 4 |
| H71 | H96 | 6.620 | 4 |
| H71 | H96 | 6.354 | 4 |
| H71 | H96 | 6.249 | 4 |
| H71 | H96 | 6.151 | 4 |
| H71 | H96 | 6.113 | 4 |
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
