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Details

This molecule with some stereoconfiguration:

Spectral Data

Additional Data

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Type: 13C Unreported

Atom	Mult.(coupling const.)	Meas. Shift		expt-0 dkfz spektren database	expt-1 Chemikalienlager Uni Mainz	Prediction 2 acd_lotusv7	Prediction 3 hose_lotusv7
1	S	174.2		172.9	173.38	174.2	172.9
2	T	44.1		44.4	43.2738	44.1	44.4
3	S	74.2		74.1	73.2549	74.2	74.1
4	S	177.5		176.2	176.747	177.5	176.2
5	T	44.1		44.4	43.2738	44.1	44.4
6	S	174.2		172.9	173.38	174.2	172.9

Spectral Data

Additional Data

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Type: 13C 150.0

Atom	Mult.(coupling const.)	Meas. Shift		expt-0 dkfz spektren database	expt-1	Prediction 2 acd_lotusv7	Prediction 3 hose_lotusv7
1	S	173.3800		172.9	174.2	174.2	172.9
2	T	43.2738		44.4	44.1	44.1	44.4
3	S	73.2549		74.1	74.2	74.2	74.1
4	T	43.2738		44.4	44.1	44.1	44.4
5	S	173.3800		172.9	174.2	174.2	172.9
6	S	176.7470		176.2	177.5	177.5	176.2

Spectral Data

Additional Data

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Type: 13C 23

Atom	Mult.(coupling const.)	Meas. Shift	Intensity		expt-0	expt-1 Chemikalienlager Uni Mainz	Prediction 2 acd_lotusv7	Prediction 3 hose_lotusv7
1	S	172.9	0.673		174.2	173.38	174.2	172.9
2	T	44.4	1.0		44.1	43.2738	44.1	44.4
3	S	74.1	0.588		74.2	73.2549	74.2	74.1
4	S	176.2	0.452		177.5	176.747	177.5	176.2
5	T	44.4	1.0		44.1	43.2738	44.1	44.4
6	S	172.9	0.673		174.2	173.38	174.2	172.9

Spectral Data

Additional Data

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Type: 13C

Atom	Mult.(coupling const.)	Prediction Shift		expt-0 dkfz spektren database	expt-1	expt-2 Chemikalienlager Uni Mainz	Prediction 3 hose_lotusv7
1	S	174.2		172.9	174.2	173.38	172.9
2	T	44.1		44.4	44.1	43.2738	44.4
3	S	74.2		74.1	74.2	73.2549	74.1
4	S	177.5		176.2	177.5	176.747	176.2
5	T	44.1		44.4	44.1	43.2738	44.4
6	S	174.2		172.9	174.2	173.38	172.9

Spectral Data

Additional Data

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Type: 13C

Atom	Mult.(coupling const.)	Prediction Shift		expt-0 dkfz spektren database	expt-1	expt-2 Chemikalienlager Uni Mainz	Prediction 3 acd_lotusv7
1	S	172.9		172.9	174.2	173.38	174.2
2	T	44.4		44.4	44.1	43.2738	44.1
3	S	74.1		74.1	74.2	73.2549	74.2
4	S	176.2		176.2	177.5	176.747	177.5
5	T	44.4		44.4	44.1	43.2738	44.1
6	S	172.9		172.9	174.2	173.38	174.2

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