Sphingomyelin (C39H79N2O6P)

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BMRB entry bmse001109

Entry DOI: doi:10.13018/BMSE001109
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001109.str

NMR-STAR

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Structure file (mol/sdf):

bmse001109.mol

All files for

bmse001109

Time Domain Data:

bmse001109.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom ID	Value	Ambiguity Code
C21	29.68	4
C23	32.3727	4
C19	29.68	4
C25	29.68	4
C17	29.68	4
C27	29.68	4
C15	29.68	4
C18	29.68	4
C29	29.68	4
C20	29.68	4
C16	29.68	4
C13	29.68	4
C22	29.68	4
C14	29.68	4
C31	26.4017	1
C24	29.68	4
C12	29.68	4
C11	29.68	4
C34	66.6254	1
C26	29.68	4
C10	29.68	4
C37	54.2209	1
C33	36.9049	1
C9	29.68	4
C38	71.2386	1
C3	54.3307	1
C4	54.3307	1
C5	54.3307	1
C28	32.6605	1
C8	29.68	4
C35	59.2698	1
C36	64.9015	1
C39	174.8025	1
C7	23.0925	1
C32	129.5992	1
C30	134.7495	1
C6	23.0925	1
C2	14.4598	1
C1	14.4598	1
H127	1.2652	4
H126	1.2652	4
H94	1.2652	4
H95	1.2652	4
H98	1.2652	4
H99	1.2652	4
H90	1.2652	4
H91	1.2652	4
H102	1.2652	4
H103	1.2652	4
H86	1.2652	4
H87	1.2652	4
H106	1.2652	4
H107	1.2652	4
H82	1.2652	4
H83	1.2652	4
H88	1.2652	4
H89	1.2652	4
H110	1.2652	4
H111	1.2767	4
H92	1.2767	4
H93	1.2767	4
H84	1.2767	4
H85	1.2767	4
H78	1.2767	4
H79	1.2767	4
H96	1.2767	4
H97	1.2767	4
H80	1.5796	1
H81	1.5796	1
H113	1.2767	4
H114	1.2767	4
H100	1.2767	4
H101	1.2767	4
H76	1.2767	4
H77	1.2767	4
H74	3.5884	1
H75	3.5884	1
H118	1.2767	4
H119	1.2767	4
H104	1.2767	4
H105	1.2767	4
H72	3.9169	1
H73	2.17	1
H124	2.17	1
H116	1.2767	4
H117	1.2767	4
H70	4.063	1
H71	3.2086	1
H125	3.2086	1
H55	3.2086	1
H57	3.2086	1
H56	3.2086	1
H60	3.2086	1
H59	3.2086	1
H58	3.2086	1
H62	3.2086	1
H63	2.0205	1
H61	2.0205	1
H108	1.2652	4
H109	1.2652	4
H68	4.2409	1
H69	4.2409	1
H121	3.8792	2
H122	4.17	2
H123	1.2882	1
H66	1.2882	1
H67	5.4434	1
H115	5.7083	1
H112	1.2882	1
H64	1.2882	1
H65	0.8856	1
H54	0.8856	1
H53	0.8856	1
H52	0.8856	1
H50	0.8856	1
H49	0.8856	1

NMR experiments

1: 1D 1H
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_2.zip

3: 1D 13C
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_3.zip

4: 1D DEPT90
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_4.zip

5: 1D DEPT135
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001109_10.zip