nmrshiftdb2 - open nmr database on the web

Details

This molecule without stereoconfiguration:

This molecule with other stereoconfigurations:

Spectral Data

Additional Data

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Type: 13C

Atom	Mult.(coupling const.)	Prediction Shift	Prediction 0 hose_lotusv7
1	Q	17.10	17.0
2	D	70.25	71.15
4	D	99.48	99.8
6	S	162.08	163.55
7	D	99.44	99.2
8	S	161.06	163.6
10	S	105.90	108.4
11	S	177.50	180.3
13	S	135.40	133.1
15	D	101.50	101.1
17	D	76.30	76.4
18	T	61.43	60.8
20	D	71.00	72.0
22	D	74.70	75.5
24	D	72.40	73.9
26	S	155.90	156.5
27	S	120.90	121.33
28	D	121.60	121.63
29	D	116.40	115.5
30	S	148.60	148.78
32	S	144.70	145.16
34	D	115.20	115.6
36	S	156.38	158.8
37	D	94.72	94.2
38	D	70.42	71.8
40	D	70.80	72.1
42	D	72.25	73.6

Spectral Data

Additional Data

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Type: 13C

Atom	Mult.(coupling const.)	Prediction Shift	Prediction 0 acd_lotusv7
1	Q	17.00	17.1
2	D	71.15	70.25
4	D	99.80	99.48
6	S	163.55	162.08
7	D	99.20	99.44
8	S	163.60	161.06
10	S	108.40	105.9
11	S	180.30	177.5
13	S	133.10	135.4
15	D	101.10	101.5
17	D	76.40	76.3
18	T	60.80	61.43
20	D	72.00	71.0
22	D	75.50	74.7
24	D	73.90	72.4
26	S	156.50	155.9
27	S	121.33	120.9
28	D	121.63	121.6
29	D	115.50	116.4
30	S	148.78	148.6
32	S	145.16	144.7
34	D	115.60	115.2
36	S	158.80	156.38
37	D	94.20	94.72
38	D	71.80	70.42
40	D	72.10	70.8
42	D	73.60	72.25