Miconazole (C18H14N2OCl4)

Miconazole bmse000924 - Data

View large 3D structure

BMRB entry bmse000924

Entry DOI: doi:10.13018/BMSE000924
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000924.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000924.mol

All files for

bmse000924

Time Domain Data:

bmse000924.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C18	C8	75.473	1
C9	C9	51.658	1
C15	C10	134.010	4
C15	C10	133.603	4
C15	C10	133.380	4
C15	C10	133.351	4
C15	C10	133.315	4
C15	C10	133.113	4
C15	C10	129.225	4
C15	C10	129.191	4
C15	C10	128.619	4
C15	C10	128.019	4
C15	C10	127.318	4
C15	C10	119.680	4
C10	C11	67.330	1
C17	C12	134.010	4
C17	C12	133.603	4
C17	C12	133.380	4
C17	C12	133.351	4
C17	C12	133.315	4
C17	C12	133.113	4
C17	C12	129.225	4
C17	C12	129.191	4
C17	C12	128.619	4
C17	C12	128.019	4
C17	C12	127.318	4
C17	C12	119.680	4
C4	C13	134.010	4
C4	C13	133.603	4
C4	C13	133.380	4
C4	C13	133.351	4
C4	C13	133.315	4
C4	C13	133.113	4
C4	C13	129.225	4
C4	C13	129.191	4
C4	C13	128.619	4
C4	C13	128.019	4
C4	C13	127.318	4
C4	C13	119.680	4
C12	C14	134.010	4
C12	C14	133.603	4
C12	C14	133.380	4
C12	C14	133.351	4
C12	C14	133.315	4
C12	C14	133.113	4
C12	C14	129.225	4
C12	C14	129.191	4
C12	C14	128.619	4
C12	C14	128.019	4
C12	C14	127.318	4
C12	C14	119.680	4
C6	C15	122.717	1
C11	C16	136.120	1
C8	C17	134.010	4
C8	C17	133.603	4
C8	C17	133.380	4
C8	C17	133.351	4
C8	C17	133.315	4
C8	C17	133.113	4
C8	C17	129.225	4
C8	C17	129.191	4
C8	C17	128.619	4
C8	C17	128.019	4
C8	C17	127.318	4
C8	C17	119.680	4
C3	C18	134.010	4
C3	C18	133.603	4
C3	C18	133.380	4
C3	C18	133.351	4
C3	C18	133.315	4
C3	C18	133.113	4
C3	C18	129.225	4
C3	C18	129.191	4
C3	C18	128.619	4
C3	C18	128.019	4
C3	C18	127.318	4
C3	C18	119.680	4
C14	C19	134.010	4
C14	C19	133.603	4
C14	C19	133.380	4
C14	C19	133.351	4
C14	C19	133.315	4
C14	C19	133.113	4
C14	C19	129.225	4
C14	C19	129.191	4
C14	C19	128.619	4
C14	C19	128.019	4
C14	C19	127.318	4
C14	C19	119.680	4
C5	C20	134.010	4
C5	C20	133.603	4
C5	C20	133.380	4
C5	C20	133.351	4
C5	C20	133.315	4
C5	C20	133.113	4
C5	C20	129.225	4
C5	C20	129.191	4
C5	C20	128.619	4
C5	C20	128.019	4
C5	C20	127.318	4
C5	C20	119.680	4
C16	C21	134.010	4
C16	C21	133.603	4
C16	C21	133.380	4
C16	C21	133.351	4
C16	C21	133.315	4
C16	C21	133.113	4
C16	C21	129.225	4
C16	C21	129.191	4
C16	C21	128.619	4
C16	C21	128.019	4
C16	C21	127.318	4
C16	C21	119.680	4
C1	C22	131.192	1
C7	C23	134.010	4
C7	C23	133.603	4
C7	C23	133.380	4
C7	C23	133.351	4
C7	C23	133.315	4
C7	C23	133.113	4
C7	C23	129.225	4
C7	C23	129.191	4
C7	C23	128.619	4
C7	C23	128.019	4
C7	C23	127.318	4
C7	C23	119.680	4
C2	C24	134.010	4
C2	C24	133.603	4
C2	C24	133.380	4
C2	C24	133.351	4
C2	C24	133.315	4
C2	C24	133.113	4
C2	C24	129.225	4
C2	C24	129.191	4
C2	C24	128.619	4
C2	C24	128.019	4
C2	C24	127.318	4
C2	C24	119.680	4
C13	C25	134.010	4
C13	C25	133.603	4
C13	C25	133.380	4
C13	C25	133.351	4
C13	C25	133.315	4
C13	C25	133.113	4
C13	C25	129.225	4
C13	C25	129.191	4
C13	C25	128.619	4
C13	C25	128.019	4
C13	C25	127.318	4
C13	C25	119.680	4
H39	H26	5.209	1
H34	H27	4.551	1
H35	H28	4.551	1
H36	H29	4.456	1
H37	H30	4.456	1
H29	H31	7.432	4
H29	H31	7.751	4
H29	H31	7.687	4
H29	H31	7.604	4
H29	H31	7.546	4
H31	H32	7.663	1
H38	H33	9.075	1
H33	H34	7.432	4
H33	H34	7.751	4
H33	H34	7.687	4
H33	H34	7.604	4
H33	H34	7.546	4
H28	H35	7.432	4
H28	H35	7.751	4
H28	H35	7.687	4
H28	H35	7.604	4
H28	H35	7.546	4
H30	H36	7.432	4
H30	H36	7.751	4
H30	H36	7.687	4
H30	H36	7.604	4
H30	H36	7.546	4
H26	H37	7.432	4
H26	H37	7.751	4
H26	H37	7.687	4
H26	H37	7.604	4
H26	H37	7.546	4
H32	H38	7.432	4
H32	H38	7.751	4
H32	H38	7.687	4
H32	H38	7.604	4
H32	H38	7.546	4
H27	H39	7.432	4
H27	H39	7.751	4
H27	H39	7.687	4
H27	H39	7.604	4
H27	H39	7.546	4

NMR experiments

1: 1D 1H
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000924_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000924_2.zip

3: 1D 13C
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000924_3.zip

4: 1D DEPT90
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000924_4.zip

5: 1D DEPT135
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000924_5.zip

6: 2D [1H,13C]-HSQC
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000924_6.zip

7: 2D [1H,13C]-HMBC
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000924_7.zip

8: 2D [1H,1H]-COSY
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000924_8.zip

9: 2D [1H,13C]-HMQC
Sample: 51mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000924_9.zip