Spectinomycin Hydrochloride (C14H24N2O7)

Spectinomycin Hydrochloride bmse001130 - Data

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BMRB entry bmse001130

Entry DOI: doi:10.13018/BMSE001130
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001130.str

NMR-STAR

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Structure file (mol/sdf):

bmse001130.mol

All files for

bmse001130

Time Domain Data:

bmse001130.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Atom ID	Value	Ambiguity Code
C11	61.5215	4
C12	62.8138	4
C8	64.4753	4
C10	68.6615	4
C7	69.0811	4
C9	72.8039	4
C14	94.4729	1
C13	96.2956	1
C6	96.2404	1
C5	71.2336	1
C4	44.244	1
C3	33.2728	4
C2	33.7055	4
C1	22.3576	1
H46	3.2033	4
H45	3.4237	4
H47	3.9768	4
H44	4.0131	4
H43	4.3231	4
H40	4.737	4
H41	4.8483	1
H36	3.978	1
H38	1.85	1
H42	1.85	1
H30	2.7806	4
H31	2.7806	4
H32	2.7806	4
H29	2.8064	4
H28	2.8064	4
H27	2.8064	4
H26	1.2448	1
H24	1.2448	1
H25	1.2448	1

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001130_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

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

Download time domain data: bmse001130_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001130_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001130_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001130_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

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

Download time domain data: bmse001130_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001130_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

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

Download time domain data: bmse001130_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

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

Download time domain data: bmse001130_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

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

Download time domain data: bmse001130_10.zip