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Details
This molecule with some stereoconfiguration:
Spectral Data
Additional Data
Download
Molecule
10017694
Chemical name(s)
Chemical formula
C
22
H
25
NO
6
Molecular weight
399.437
Number of double bond equivalents (DBEs)
11.0
Number of all rings, size of smallest set of smallest rings
6, 3
Canonical name(s)
O=C1C=C2C(=CC=C1OC)c3c(OC)c(OC... (truncated)
(SMILES)
N-(1,2,3,10-tetramethoxy-9-oxo... (truncated)
(IUPAC from
ACD/Name
)
acetamide, N-(5,6,7,9-tetrahyd... (truncated)
(Index from
ACD/Name
)
InChI=1S/C22H25NO6/c1-12(24)23... (truncated)
(INChI)
IAKHMKGGTNLKSZ-UHFFFAOYSA-N (InChI Key)
InChI=1/C22H25NO6/c1-12(24)23-... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
wikidata
;
NCI Database
;
Deposition in PubChem
;
ChEBI
;
Links from Unichem:
ChEMBL;ChEBI (Chemical Entities of Biological Interest).;eMolecules;eMolecules;Metabolights;Human Metabolome Database (HMDB);PubChem Compounds;ACToR;Probes And Drugs;PubChem ('Thomson Pharma' subset);... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/10017694
13C Spectrum
10042721 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
155.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories
ocmainz inhouse-2
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1
D
107.77
107.5
107.5
2
S
153.54
153.6
153.55
3
S
141.60
141.6
141.6
4
S
151.08
151.1
150.85
5
S
125.77
125.7
125.7
6
S
134.47
134.5
134.5
7
S
136.62
137.2
137.2
8
S
151.47
152.9
151.0
9
D
52.10
52.9
52.5
10
T
37.43
36.2
36.7
11
T
29.83
30.0
30.0
12
D
136.10
135.8
135.6
13
D
112.93
113.2
112.47
14
S
164.08
164.1
164.1
15
S
178.77
179.6
179.55
16
D
130.68
130.5
130.6
19
Q
56.26
56.1
56.3
23
Q
61.32
61.5
61.53
24
Q
61.18
61.3
61.3
25
Q
56.22
56.4
56.23
27
S
168.20
170.3
169.9
29
Q
22.90
22.6
22.85
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1
D
107.50
107.5
107.77
2
S
153.55
153.6
153.54
3
S
141.60
141.6
141.6
4
S
150.85
151.1
151.08
5
S
125.70
125.7
125.77
6
S
134.50
134.5
134.47
7
S
137.20
137.2
136.62
8
S
151.00
152.9
151.47
9
D
52.50
52.9
52.1
10
T
36.70
36.2
37.43
11
T
30.00
30.0
29.83
12
D
135.60
135.8
136.1
13
D
112.47
113.2
112.93
14
S
164.10
164.1
164.08
15
S
179.55
179.6
178.77
16
D
130.60
130.5
130.68
19
Q
56.30
56.1
56.26
23
Q
61.53
61.5
61.32
24
Q
61.30
61.3
61.18
25
Q
56.23
56.4
56.22
27
S
169.90
170.3
168.2
29
Q
22.85
22.6
22.9
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