nmrshiftdb2 - open nmr database on the web

Details

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	20.59	20.6
2	S	171.48	170.73
5	T	62.45	61.68
6	D	71.97	70.83
8	D	101.11	103.42
10	D	84.03	86.4
11	T	27.06	29.7
12	T	17.71	20.5
13	D	44.30	55.6
14	S	44.72	48.43
15	T	29.50	35.15
16	T	33.26	35.6
17	S	45.40	45.37
18	Q	14.90	17.74
19	D	50.00	52.2
20	D	36.10	36.45
21	Q	18.60	18.55
22	T	39.10	38.97
23	D	125.10	125.4
24	D	139.60	139.7
25	S	71.00	70.7
26	Q	29.85	29.95
27	Q	29.85	29.95
29	T	28.00	27.71
30	T	32.71	34.35
31	S	49.33	43.65
32	Q	17.84	18.88
33	D	49.53	48.9
34	D	130.60	129.43
35	D	135.29	135.65
36	S	86.18	89.7
38	T	76.76	73.49
39	S	39.37	41.0
40	Q	23.87	23.1
41	Q	22.38	23.1
42	D	71.35	70.48
44	S	170.78	170.28
45	Q	20.73	20.72
47	D	72.99	69.7
49	S	170.40	169.93

Atom	Mult.(coupling const.)	Prediction Shift	Prediction 0 hose_lotusv7
50	Q	20.41	20.61
52	D	68.92	67.8
54	S	169.45	169.5
55	Q	20.80	20.72

Spectral Data

Additional Data

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Type: 13C

Atom	Mult.(coupling const.)	Prediction Shift	Prediction 0 acd_lotusv7
1	Q	20.60	20.59
2	S	170.73	171.48
5	T	61.68	62.45
6	D	70.83	71.97
8	D	103.42	101.11
10	D	86.40	84.03
11	T	29.70	27.06
12	T	20.50	17.71
13	D	55.60	44.3
14	S	48.43	44.72
15	T	35.15	29.5
16	T	35.60	33.26
17	S	45.37	45.4
18	Q	17.74	14.9
19	D	52.20	50.0
20	D	36.45	36.1
21	Q	18.55	18.6
22	T	38.97	39.1
23	D	125.40	125.1
24	D	139.70	139.6
25	S	70.70	71.0
26	Q	29.95	29.85
27	Q	29.95	29.85
29	T	27.71	28.0
30	T	34.35	32.71
31	S	43.65	49.33
32	Q	18.88	17.84
33	D	48.90	49.53
34	D	129.43	130.6
35	D	135.65	135.29
36	S	89.70	86.18
38	T	73.49	76.76
39	S	41.00	39.37
40	Q	23.10	23.87
41	Q	23.10	22.38
42	D	70.48	71.35
44	S	170.28	170.78
45	Q	20.72	20.73
47	D	69.70	72.99
49	S	169.93	170.4

Atom	Mult.(coupling const.)	Prediction Shift	Prediction 0 acd_lotusv7
50	Q	20.61	20.41
52	D	67.80	68.92
54	S	169.50	169.45
55	Q	20.72	20.8