Tetraoleoylcardiolipin (C81H150O17P2)

Tetraoleoylcardiolipin bmse001105 - Data

View large 3D structure

BMRB entry bmse001105

Entry DOI: doi:10.13018/BMSE001105
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001105.str

NMR-STAR

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Structure file (mol/sdf):

bmse001105.mol

All files for

bmse001105

Time Domain Data:

bmse001105.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom ID	Value	Ambiguity Code
C55	29.2754	4
C56	29.2754	4
C51	29.2754	4
C52	29.2754	4
C19	29.2754	4
C20	29.2754	4
C23	29.2754	4
C24	29.2754	4
C53	29.2754	4
C54	29.2754	4
C49	29.2754	4
C50	29.2754	4
C17	29.7527	4
C18	29.7527	4
C59	29.7527	4
C60	29.7527	4
C21	29.7527	4
C22	29.7527	4
C47	29.7527	4
C48	29.7527	4
C15	29.7527	4
C16	29.7527	4
C27	29.7527	4
C28	29.7527	4
C57	31.8608	4
C58	31.8608	4
C45	31.8608	4
C46	31.8608	4
C13	31.8608	4
C14	31.8608	4
C25	31.8608	4
C26	31.8608	4
C63	24.7409	1
C64	24.7409	1
C43	27.207	1
C44	27.207	1
C11	31.8608	4
C12	31.8608	4
C31	27.207	1
C32	27.207	1
C61	24.7409	1
C62	24.7409	1
C9	31.8608	4
C10	31.8608	4
C41	27.207	1
C42	27.207	1
C29	27.207	1
C30	27.207	1
C67	34.0087	1
C68	34.0087	1
C39	129.6477	2
C40	129.9795	2
C7	22.7521	1
C8	22.7521	1
C65	34.0087	1
C66	34.0087	1
C35	129.6477	2
C36	129.6477	2
C5	22.7521	1
C6	22.7521	1
C37	129.6477	2
C38	129.6477	2
C33	129.6477	2
C34	129.6477	2
C76	70.5371	1
C77	70.5371	1
C80	173.589	1
C81	173.589	1
C3	14.1206	1
C4	14.1206	1
C78	173.589	1
C79	173.589	1
C1	14.1206	1
C2	14.1206	1
C71	62.7262	1
C72	62.7262	1
C73	63.4922	1
C74	63.4922	1
C75	69.426	1
C69	66.7687	1
C70	66.7687	1
H249	1.2624	4
H250	1.2624	4
H248	1.2624	4
H205	1.2624	4
H206	1.2624	4
H207	1.2624	4
H208	1.2624	4
H197	1.2624	4
H198	1.2624	4
H199	1.2624	4
H200	1.2624	4
H141	1.2624	4
H142	1.2624	4
H143	1.2624	4
H144	1.2624	4
H149	1.2624	4
H150	1.2624	4
H151	1.2624	4
H152	1.2624	4
H201	1.2624	4
H202	1.2624	4
H203	1.2624	4
H204	1.2624	4
H193	1.2624	4
H194	1.2789	4
H195	1.2789	4
H196	1.2789	4
H137	1.2789	4
H138	1.2789	4
H139	1.2789	4
H140	1.2789	4
H213	1.2789	4
H214	1.2789	4
H215	1.2789	4
H216	1.2789	4
H145	1.2789	4
H146	1.2789	4
H147	1.2789	4
H148	1.2789	4
H189	1.2789	4
H190	1.2789	4
H191	1.2789	4
H192	1.2789	4
H133	1.2789	4
H134	1.2789	4
H135	1.2789	4
H136	1.2789	4
H157	1.2789	4
H158	1.3174	4
H159	1.3174	4
H160	1.3174	4
H209	1.3174	4
H210	1.3174	4
H211	1.3174	4
H212	1.3174	4
H185	1.3174	4
H186	1.3174	4
H187	1.3174	4
H188	1.3174	4
H129	1.3174	4
H130	1.3174	4
H131	1.3174	4
H132	1.3174	4
H153	1.3174	4
H154	1.5869	1
H155	1.5869	1
H156	1.5869	1
H221	1.5869	1
H222	2.005	1
H223	2.005	1
H224	2.005	1
H181	2.005	1
H182	1.3174	4
H183	1.3174	4
H184	1.3174	4
H125	1.3174	4
H126	1.5869	1
H127	1.5869	1
H128	2.005	1
H165	2.005	1
H166	1.5869	1
H167	1.5869	1
H168	2.005	1
H217	2.005	1
H218	1.3174	4
H219	1.3174	4
H220	1.3174	4
H121	1.3174	4
H122	2.005	1
H123	2.005	1
H124	2.005	1
H177	2.005	1
H178	2.005	1
H179	2.005	1
H180	2.005	1
H161	2.005	1
H162	2.2965	1
H163	2.2965	1
H164	2.2965	1
H229	2.2965	1
H230	5.3375	1
H231	5.3375	1
H232	1.2871	1
H175	1.2871	1
H176	1.2871	1
H117	1.2871	1
H118	2.2965	1
H119	2.2965	1
H120	2.2965	1
H225	2.2965	1
H226	5.3375	1
H227	5.3375	1
H228	1.2871	1
H171	1.2871	1
H172	1.2871	1
H113	1.2871	1
H114	5.3375	1
H115	5.3375	1
H116	5.3375	1
H173	5.3375	1
H174	5.2154	1
H169	5.2154	1
H170	0.8828	1
H246	0.8828	1
H247	0.8828	1
H108	0.8828	1
H107	0.8828	1
H109	0.8828	1
H111	0.8828	1
H112	0.8828	1
H110	0.8828	1
H101	0.8828	1
H102	0.8828	1
H103	0.8828	1
H106	4.18	2
H105	4.3935	2
H104	4.18	2
H237	4.18	2
H238	3.9199	1
H239	3.9199	1
H240	3.9199	1
H241	3.9199	1
H242	3.92	1
H243	3.9617	1
H244	3.9617	1
H245	3.9617	1
H233	3.9617	1

NMR experiments

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

Download time domain data: bmse001105_1.zip

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

Spectrum for experiment #2: 2D 1H-1H TOCSY

Download time domain data: bmse001105_2.zip

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

Download time domain data: bmse001105_3.zip

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

Download time domain data: bmse001105_4.zip

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

Download time domain data: bmse001105_5.zip

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

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

Download time domain data: bmse001105_6.zip

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

Download time domain data: bmse001105_7.zip

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

Spectrum for experiment #8: 2D 1H-13C HMBC

Download time domain data: bmse001105_8.zip

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

Spectrum for experiment #9: 2D 1H-1H COSY

Download time domain data: bmse001105_9.zip

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

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA

Download time domain data: bmse001105_10.zip