Digoxigenin (C23H34O5)

Digoxigenin bmse000735 - Data

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BMRB entry bmse000735

Entry DOI: doi:10.13018/BMSE000735
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000735.str

NMR-STAR

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Structure file (mol/sdf):

bmse000735.mol

All files for

bmse000735

Time Domain Data:

bmse000735.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C7	C7	86.861	1
C8	C8	42.165	1
C9	C9	57.309	1
C10	C10	37.469	4
C10	C10	34.113	4
C10	C10	33.509	4
C10	C10	33.413	4
C10	C10	30.839	4
C10	C10	30.814	4
C10	C10	28.465	4
C10	C10	28.381	4
C10	C10	27.797	4
C10	C10	22.783	4
C11	C11	36.364	1
C12	C12	75.677	1
C13	C13	37.469	4
C13	C13	34.113	4
C13	C13	33.509	4
C13	C13	33.413	4
C13	C13	30.839	4
C13	C13	30.814	4
C13	C13	28.465	4
C13	C13	28.381	4
C13	C13	27.797	4
C13	C13	22.783	4
C14	C14	37.469	4
C14	C14	34.113	4
C14	C14	33.509	4
C14	C14	33.413	4
C14	C14	30.839	4
C14	C14	30.814	4
C14	C14	28.465	4
C14	C14	28.381	4
C14	C14	27.797	4
C14	C14	22.783	4
C15	C15	47.041	1
C16	C16	37.469	4
C16	C16	34.113	4
C16	C16	33.509	4
C16	C16	33.413	4
C16	C16	30.839	4
C16	C16	30.814	4
C16	C16	28.465	4
C16	C16	28.381	4
C16	C16	27.797	4
C16	C16	22.783	4
C17	C17	37.469	4
C17	C17	34.113	4
C17	C17	33.509	4
C17	C17	33.413	4
C17	C17	30.839	4
C17	C17	30.814	4
C17	C17	28.465	4
C17	C17	28.381	4
C17	C17	27.797	4
C17	C17	22.783	4
C18	C18	37.469	4
C18	C18	34.113	4
C18	C18	33.509	4
C18	C18	33.413	4
C18	C18	30.839	4
C18	C18	30.814	4
C18	C18	28.465	4
C18	C18	28.381	4
C18	C18	27.797	4
C18	C18	22.783	4
C19	C19	37.469	4
C19	C19	34.113	4
C19	C19	33.509	4
C19	C19	33.413	4
C19	C19	30.839	4
C19	C19	30.814	4
C19	C19	28.465	4
C19	C19	28.381	4
C19	C19	27.797	4
C19	C19	22.783	4
C20	C20	37.469	4
C20	C20	34.113	4
C20	C20	33.509	4
C20	C20	33.413	4
C20	C20	30.839	4
C20	C20	30.814	4
C20	C20	28.465	4
C20	C20	28.381	4
C20	C20	27.797	4
C20	C20	22.783	4
C21	C21	9.931	1
C22	C22	37.469	4
C22	C22	34.113	4
C22	C22	33.509	4
C22	C22	33.413	4
C22	C22	30.839	4
C22	C22	30.814	4
C22	C22	28.465	4
C22	C22	28.381	4
C22	C22	27.797	4
C22	C22	22.783	4
C23	C23	24.255	1
C24	C24	37.469	4
C24	C24	34.113	4
C24	C24	33.509	4
C24	C24	33.413	4
C24	C24	30.839	4
C24	C24	30.814	4
C24	C24	28.465	4
C24	C24	28.381	4
C24	C24	27.797	4
C24	C24	22.783	4
C25	C25	67.608	1
C26	C26	178.56	1
C27	C27	75.478	1
C28	C28	117.751	1
C29	C29	177.365	1
H30	H30	2.145	4
H30	H30	1.940	4
H30	H30	1.750	4
H30	H30	1.615	4
H30	H30	1.501	4
H30	H30	1.284	4
H31	H31	2.145	4
H31	H31	1.940	4
H31	H31	1.750	4
H31	H31	1.615	4
H31	H31	1.501	4
H31	H31	1.284	4
H32	H32	3.386	1
H33	H33	2.145	4
H33	H33	1.940	4
H33	H33	1.750	4
H33	H33	1.615	4
H33	H33	1.501	4
H33	H33	1.284	4
H34	H34	2.145	4
H34	H34	1.940	4
H34	H34	1.750	4
H34	H34	1.615	4
H34	H34	1.501	4
H34	H34	1.284	4
H35	H35	2.145	4
H35	H35	1.940	4
H35	H35	1.750	4
H35	H35	1.615	4
H35	H35	1.501	4
H35	H35	1.284	4
H36	H36	3.319	1
H37	H37	2.145	4
H37	H37	1.940	4
H37	H37	1.750	4
H37	H37	1.615	4
H37	H37	1.501	4
H37	H37	1.284	4
H38	H38	2.145	4
H38	H38	1.940	4
H38	H38	1.750	4
H38	H38	1.615	4
H38	H38	1.501	4
H38	H38	1.284	4
H39	H39	2.145	4
H39	H39	1.940	4
H39	H39	1.750	4
H39	H39	1.615	4
H39	H39	1.501	4
H39	H39	1.284	4
H40	H40	2.145	4
H40	H40	1.940	4
H40	H40	1.750	4
H40	H40	1.615	4
H40	H40	1.501	4
H40	H40	1.284	4
H41	H41	2.145	4
H41	H41	1.940	4
H41	H41	1.750	4
H41	H41	1.615	4
H41	H41	1.501	4
H41	H41	1.284	4
H42	H42	2.145	4
H42	H42	1.940	4
H42	H42	1.750	4
H42	H42	1.615	4
H42	H42	1.501	4
H42	H42	1.284	4
H43	H43	2.145	4
H43	H43	1.940	4
H43	H43	1.750	4
H43	H43	1.615	4
H43	H43	1.501	4
H43	H43	1.284	4
H44	H44	2.145	4
H44	H44	1.940	4
H44	H44	1.750	4
H44	H44	1.615	4
H44	H44	1.501	4
H44	H44	1.284	4
H45	H45	2.145	4
H45	H45	1.940	4
H45	H45	1.750	4
H45	H45	1.615	4
H45	H45	1.501	4
H45	H45	1.284	4
H46	H46	2.145	4
H46	H46	1.940	4
H46	H46	1.750	4
H46	H46	1.615	4
H46	H46	1.501	4
H46	H46	1.284	4
H47	H47	0.782	1
H48	H48	0.782	1
H49	H49	0.782	1
H50	H50	2.145	4
H50	H50	1.940	4
H50	H50	1.750	4
H50	H50	1.615	4
H50	H50	1.501	4
H50	H50	1.284	4
H51	H51	2.145	4
H51	H51	1.940	4
H51	H51	1.750	4
H51	H51	1.615	4
H51	H51	1.501	4
H51	H51	1.284	4
H52	H52	0.974	1
H53	H53	0.974	1
H54	H54	0.974	1
H55	H55	2.145	4
H55	H55	1.940	4
H55	H55	1.750	4
H55	H55	1.615	4
H55	H55	1.501	4
H55	H55	1.284	4
H56	H56	2.145	4
H56	H56	1.940	4
H56	H56	1.750	4
H56	H56	1.615	4
H56	H56	1.501	4
H56	H56	1.284	4
H57	H57	4.049	1
H60	H60	4.941	1
H61	H61	4.941	1
H62	H62	5.903	1

NMR experiments

1: 1D 1H
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000735_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000735_2.zip

3: 1D 13C
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000735_3.zip

4: 1D DEPT90
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000735_4.zip

5: 1D DEPT135
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000735_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000735_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000735_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000735_8.zip