Beta-carotene (C40H56)

Beta-carotene bmse000366 - Data bmse000832 - Data

View large 3D structure

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.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000832.mol

All files for

bmse000832

Time Domain Data:

bmse000832.zip

Sample 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

Download time domain data: bmse000832_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY

Download time domain data: bmse000832_2.zip

3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000832_3.zip

4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000832_4.zip

5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000832_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC

Download time domain data: bmse000832_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 2D [1H,13C]-HMBC

Download time domain data: bmse000832_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,1H]-COSY

Download time domain data: bmse000832_8.zip