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	7.53	18.57
2	S	118.79	128.7
3	S	144.46	144.47
4	S	171.64	159.41
7	D	59.89	57.01
8	S	169.11	170.55
11	D	47.89	54.9
12	Q	17.81	14.2
13	D	73.21	73.07
15	D	41.82	43.77
16	Q	11.55	12.38
17	S	178.44	171.4
20	D	60.73	58.7
21	S	170.13	171.83
24	T	39.98	42.41
25	T	32.53	33.6
26	S	171.33	170.85
28	S	144.68	136.58
29	S	158.04	165.6
31	S	148.32	148.32
32	S	161.44	160.78
35	T	35.68	42.41
36	T	23.94	30.77
37	T	40.88	45.4
39	Q	25.47	24.8
40	Q	25.47	24.8
41	D	124.12	124.11
43	D	114.61	115.29
45	D	68.43	66.68
46	Q	20.12	19.32
48	D	76.36	76.6
50	D	102.26	100.0
52	D	76.72	77.41
53	T	61.35	62.57
55	D	71.26	71.18
57	D	76.15	74.52
59	D	78.68	78.67
61	D	104.35	98.2
63	D	76.35	77.48
64	T	62.21	61.91

Atom	Mult.(coupling const.)	Prediction Shift	Prediction 0 hose_lotusv7
66	D	68.98	69.77
68	D	74.80	73.85
70	S	158.91	158.2
73	D	71.45	71.77
75	S	127.63	136.58
76	D	124.54	126.48
78	D	136.20	136.21
81	S	160.40	153.7
82	D	57.37	55.62
83	T	36.95	39.1
84	S	173.25	173.3
88	T	41.08	47.3
89	D	58.23	57.38
91	S	172.68	174.44
95	S	166.44	152.73

Spectral Data

Additional Data

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Type: 13C

Atom	Mult.(coupling const.)	Prediction Shift	Prediction 0 acd_lotusv7
1	Q	18.57	7.53
2	S	128.70	118.79
3	S	144.47	144.46
4	S	159.41	171.64
7	D	57.01	59.89
8	S	170.55	169.11
11	D	54.90	47.89
12	Q	14.20	17.81
13	D	73.07	73.21
15	D	43.77	41.82
16	Q	12.38	11.55
17	S	171.40	178.44
20	D	58.70	60.73
21	S	171.83	170.13
24	T	42.41	39.98
25	T	33.60	32.53
26	S	170.85	171.33
28	S	136.58	144.68
29	S	165.60	158.04
31	S	148.32	148.32
32	S	160.78	161.44
35	T	42.41	35.68
36	T	30.77	23.94
37	T	45.40	40.88
39	Q	24.80	25.47
40	Q	24.80	25.47
41	D	124.11	124.12
43	D	115.29	114.61
45	D	66.68	68.43
46	Q	19.32	20.12
48	D	76.60	76.36
50	D	100.00	102.26
52	D	77.41	76.72
53	T	62.57	61.35
55	D	71.18	71.26
57	D	74.52	76.15
59	D	78.67	78.68
61	D	98.20	104.35
63	D	77.48	76.35
64	T	61.91	62.21

Atom	Mult.(coupling const.)	Prediction Shift	Prediction 0 acd_lotusv7
66	D	69.77	68.98
68	D	73.85	74.8
70	S	158.20	158.91
73	D	71.77	71.45
75	S	136.58	127.63
76	D	126.48	124.54
78	D	136.21	136.2
81	S	153.70	160.4
82	D	55.62	57.37
83	T	39.10	36.95
84	S	173.30	173.25
88	T	47.30	41.08
89	D	57.38	58.23
91	S	174.44	172.68
95	S	152.73	166.44