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Details

This molecule with some stereoconfiguration:

General

sdbs

NMReDATA_PoM_BMRZ/Deuteriumoxide (D2O)

Spectral Data

Additional Data

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Type: 13C Unreported

Atom	Mult.(coupling const.)	Meas. Shift		expt-0 PoM;BMRZ;NMReDATA	expt-1 PoM;BMRZ;NMReDATA	expt-2 Chemikalienlager Uni Mainz	Prediction 3 acd_lotusv7	Prediction 4 hose_lotusv7
1	S	175.2		176.19	176.19	176.472	176.1	175.2
2	D	68.0		66.76	66.76	66.7091	67.8	68.0
3	T	39.4		38.74	38.74	38.3723	39.3	39.4
9	S	172.6		174.4	174.4	174.434	173.85	172.6

Spectral Data

Additional Data

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Type: 13C 150.0

Atom	Mult.(coupling const.)	Meas. Shift		expt-0	expt-1 PoM;BMRZ;NMReDATA	expt-2 PoM;BMRZ;NMReDATA	Prediction 3 acd_lotusv7	Prediction 4 hose_lotusv7
1	S	176.4720		175.2	176.19	176.19	176.1	175.2
2	D	66.7091		68.0	66.76	66.76	67.8	68.0
3	T	38.3723		39.4	38.74	38.74	39.3	39.4
4	S	174.4340		172.6	174.4	174.4	173.85	172.6

Spectral Data

Additional Data

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Type: 13C

Atom	Mult.(coupling const.)	Prediction Shift		expt-0	expt-1 PoM;BMRZ;NMReDATA	expt-2 PoM;BMRZ;NMReDATA	expt-3 Chemikalienlager Uni Mainz	Prediction 4 hose_lotusv7
1	S	176.10		175.2	176.19	176.19	176.472	175.2
2	D	67.80		68.0	66.76	66.76	66.7091	68.0
3	T	39.30		39.4	38.74	38.74	38.3723	39.4
9	S	173.85		172.6	174.4	174.4	174.434	172.6

Spectral Data

Additional Data

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Type: 13C

Atom	Mult.(coupling const.)	Prediction Shift		expt-0	expt-1 PoM;BMRZ;NMReDATA	expt-2 PoM;BMRZ;NMReDATA	expt-3 Chemikalienlager Uni Mainz	Prediction 4 acd_lotusv7
1	S	175.2		175.2	176.19	176.19	176.472	176.1
2	D	68.0		68.0	66.76	66.76	66.7091	67.8
3	T	39.4		39.4	38.74	38.74	38.3723	39.3
9	S	172.6		172.6	174.4	174.4	174.434	173.85

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