|
Search Results
|
|
|
|
You did not do a search!
|
|
|
|
|
|
|
|
Bookmarks
|
|
|
|
You could bookmark structures if you were logged in!
|
|
|
|
|
|
|
Details
|
|
|
|
This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
General
|
|
NMReDATA_chemie koeln_Classics in Spectroscopy/Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
|
|
|
|
|
|
|
Molecule | 60004390 |
Chemical name(s) | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl}oxan-2-yl]oxy-2,3-dihydrochromen-4-one; (2S)-7-((6-O-(6-Desoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-on; BRD-K43382661-001-01-4; Cirantin; Hesperidin; Hesperidosid
|
Chemical formula | C28H34O15 |
Molecular weight | 610.562 |
Number of double bond equivalents (DBEs) | 12.0 |
Number of all rings, size of smallest set of smallest rings | 6, 5 |
Canonical name(s) |
|
CAS-Number |
520-26-3
|
Additional information |
wikidata;
Links from Unichem: ChEMBL;ChEBI (Chemical Entities of Biological Interest).;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;eMolecules;eMolecules;PubChem Compounds;Probes And Drugs;FDA/USP Substance Registration S... (truncated)
|
Molecule keywords | |
DOI | |
1H Spectrum | 40254643
Rating: 10 (10: nmrshiftdb2 quality check: 10 (accept)/reliability: excellent (nes)) |
Type | 1H |
Measurement conditions
|
Temperature [K] | 298 |
Solvent | Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO) |
Field Strength [MHz] | 700.1500244140625 |
Assignment Method | 1H, APT, H,H-COSY, H,H-NOESY, H,C-HSQC, H,C-HMBC |
Literature |
Stefan Berger; Dieter Sicker: Classics in Spectroscopy. Isolation and Structure Elucidation of Natural Products, Weinheim: Wiley-VCH 2009.
|
Additional comments | Data from University Leipzig, Laboratory Prof. S. Berger |
nmrshiftdb2 quality report |
Download
|
Additional information |
|
Spectrum categories | chemie koeln;Classics in Spectroscopy;NMReDATA |
Type: H,H-COSY 700.1500244140625
|
|
Axis: 1 (H) |
Axis: 2 (H) |
Atom |
Shift |
Atom |
Shift |
|
34
|
2.77 |
34
|
3.27 |
17
|
3.12 |
16
|
3.53 |
17
|
3.12 |
18
|
3.26 |
17
|
3.12 |
4
|
5.17 |
23
|
3.14 |
22
|
3.42 |
23
|
3.14 |
10
|
4.67 |
19
|
3.21 |
7
|
5.38 |
18
|
3.26 |
6
|
5.15 |
18
|
3.26 |
19
|
3.21 |
34
|
3.27 |
33
|
5.49 |
26
|
3.39 |
27
|
1.07 |
26
|
3.39 |
23
|
3.14 |
25
|
3.42 |
25
|
3.79 |
22
|
3.42 |
9
|
4.46 |
16
|
3.53 |
25
|
3.79 |
20
|
3.62 |
8
|
4.59 |
20
|
3.62 |
21
|
4.51 |
20
|
3.62 |
22
|
3.42 |
24
|
4.96 |
19
|
3.21 |
33
|
5.49 |
34
|
2.77 |
|
Show spectrum in full size
|
Type: H,C-HSQC 700.1500244140625
|
|
Axis: 1 (H) |
Axis: 2 (C) |
Atom |
Shift |
Shift |
|
27
|
1.07 |
17.8 |
34
|
2.77 |
42.1 |
17
|
3.12 |
69.6 |
23
|
3.14 |
72.1 |
19
|
3.21 |
73.0 |
18
|
3.26 |
76.3 |
34
|
3.27 |
42.1 |
26
|
3.39 |
68.4 |
25
|
3.42 |
66.0 |
22
|
3.42 |
70.8 |
16
|
3.53 |
75.6 |
20
|
3.62 |
70.3 |
43
|
3.76 |
55.8 |
25
|
3.79 |
66.0 |
21
|
4.51 |
100.6 |
24
|
4.96 |
99.5 |
33
|
5.49 |
78.4 |
29
|
6.11 |
95.5 |
31
|
6.13 |
96.4 |
39
|
6.89 |
118.0 |
38
|
6.93 |
114.2 |
41
|
6.93 |
112.1 |
|
Show spectrum in full size
|
|
|
Type: H,C-HMBC 700.1500244140625
|
|
Axis: 1 (H) |
Axis: 2 (C) |
Atom |
Shift |
Atom |
Shift |
|
27
|
1.07 |
26
|
68.4 |
27
|
1.07 |
23
|
72.1 |
34
|
2.77 |
36
|
197.0 |
34
|
2.77 |
37
|
131.0 |
34
|
2.77 |
32
|
103.3 |
17
|
3.12 |
25
|
66.0 |
23
|
3.14 |
27
|
17.8 |
23
|
3.14 |
26
|
68.4 |
23
|
3.14 |
22
|
70.8 |
19
|
3.21 |
24
|
99.5 |
19
|
3.21 |
18
|
76.3 |
34
|
3.27 |
36
|
197.0 |
34
|
3.27 |
37
|
131.0 |
26
|
3.39 |
27
|
17.8 |
26
|
3.39 |
22
|
70.8 |
26
|
3.39 |
23
|
72.1 |
25
|
3.42 |
21
|
100.6 |
25
|
3.42 |
16
|
75.6 |
16
|
3.53 |
17
|
69.6 |
16
|
3.53 |
25
|
66.0 |
16
|
3.53 |
18
|
76.3 |
16
|
3.53 |
24
|
99.5 |
20
|
3.62 |
22
|
70.8 |
20
|
3.62 |
23
|
72.1 |
20
|
3.62 |
16
|
75.6 |
43
|
3.76 |
42
|
148.0 |
25
|
3.79 |
21
|
100.6 |
25
|
3.79 |
17
|
69.6 |
25
|
3.79 |
16
|
75.6 |
9
|
4.46 |
20
|
70.3 |
9
|
4.46 |
22
|
70.8 |
21
|
4.51 |
25
|
66.0 |
21
|
4.51 |
26
|
68.4 |
21
|
4.51 |
22
|
70.8 |
8
|
4.59 |
21
|
100.6 |
8
|
4.59 |
20
|
70.3 |
10
|
4.67 |
26
|
68.4 |
10
|
4.67 |
23
|
72.1 |
24
|
4.96 |
28
|
165.2 |
24
|
4.96 |
16
|
75.6 |
|
|
Axis: 1 (H) |
Axis: 2 (C) |
Atom |
Shift |
Atom |
Shift |
|
6
|
5.15 |
19
|
73.0 |
6
|
5.15 |
18
|
76.3 |
4
|
5.17 |
16
|
75.6 |
4
|
5.17 |
17
|
69.6 |
7
|
5.38 |
24
|
99.5 |
7
|
5.38 |
18
|
76.3 |
7
|
5.38 |
19
|
73.0 |
33
|
5.49 |
38
|
114.2 |
33
|
5.49 |
39
|
118.0 |
33
|
5.49 |
37
|
131.0 |
33
|
5.49 |
36
|
197.0 |
33
|
5.49 |
34
|
42.1 |
33
|
5.49 |
30
|
162.5 |
29
|
6.11 |
28
|
165.2 |
29
|
6.11 |
30
|
162.5 |
29
|
6.11 |
31
|
96.4 |
29
|
6.11 |
32
|
103.3 |
29
|
6.11 |
36
|
197.0 |
31
|
6.13 |
28
|
165.2 |
31
|
6.13 |
35
|
163.0 |
31
|
6.13 |
29
|
95.5 |
31
|
6.13 |
32
|
103.3 |
39
|
6.89 |
42
|
148.0 |
39
|
6.89 |
38
|
114.2 |
39
|
6.89 |
33
|
78.4 |
41
|
6.93 |
40
|
146.5 |
38
|
6.93 |
42
|
148.0 |
38
|
6.93 |
37
|
131.0 |
38
|
6.93 |
39
|
118.0 |
38
|
6.93 |
33
|
78.4 |
15
|
9.08 |
42
|
148.0 |
15
|
9.08 |
40
|
146.5 |
15
|
9.08 |
38
|
114.2 |
12
|
12.01 |
35
|
163.0 |
12
|
12.01 |
32
|
103.3 |
12
|
12.01 |
36
|
197.0 |
|
Show spectrum in full size
|
Type: H,H-NOESY 700.1500244140625
|
|
Axis: 1 (H) |
Axis: 2 (H) |
Atom |
Shift |
Atom |
Shift |
|
34
|
2.77 |
34
|
3.27 |
17
|
3.12 |
4
|
5.17 |
19
|
3.21 |
7
|
5.38 |
18
|
3.26 |
7
|
5.38 |
18
|
3.26 |
4
|
5.17 |
34
|
3.27 |
38
|
6.93 |
25
|
3.42 |
25
|
3.79 |
20
|
3.62 |
8
|
4.59 |
43
|
3.76 |
41
|
6.93 |
24
|
4.96 |
31
|
6.13 |
24
|
4.96 |
29
|
6.11 |
33
|
5.49 |
38
|
6.93 |
33
|
5.49 |
39
|
6.89 |
31
|
6.13 |
12
|
12.01 |
38
|
6.93 |
15
|
9.08 |
|
Show spectrum in full size
|
Report incorrect data
Copy dataset link
Copy molecule link
|
|
|
|
|
|
|
|