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Details
This molecule without stereoconfiguration:
This molecule with other stereoconfigurations:
General
NMReDATA/Chloroform-D1 (CDCl3)
Spectral Data
Additional Data
Download
Molecule
40248436
Chemical name(s)
(9S)-6'-Methoxycinchonan-9-ol
Chemical formula
C
20
H
24
N
2
O
2
Molecular weight
328.449
Number of double bond equivalents (DBEs)
8.0
Number of all rings, size of smallest set of smallest rings
6, 4
Canonical name(s)
[H]C([H])=C([H])C1([H])C([H])(... (truncated)
(SMILES)
C([0H])([0H])=C([0H])C1([0H])C... (truncated)
(chiral SMILES)
InChI=1S/C20H24N2O2/c1-3-13-12... (truncated)
(INChI)
LOUPRKONTZGTKE-LHHVKLHASA-N (InChI Key)
LOUPRKONTZGTKE-LHHVKLHASA-N (InChI with fixed H layer)
CAS-Number
56-54-2
Additional information
wikidata
;
NCI Database
;
Deposition in PubChem
;
Quinine NMRanalyst Sample Application
;
Links from Unichem:
PubChem Compounds;Probes And Drugs;PubChem ('Thomson Pharma' subset);Library of Integrated Network-based Cellular Signatures;FDA/USP Substance Registration System (SRS);DailyMed;Library of Integrated ... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/40248436
13C Spectrum
60036159 Rating: 10
Type
13C
Prediction conditions
Program
ACD/Labs C+H NMR Predictors and DB, 2020.1.0
Literature
Additional comments
ID: 6024; SMILES_ID: Q412496_95593; multplicities generated from proton count
Additional information
Spectrum categories
acd_lotusv7
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
NMReDATA
Prediction 1
acd_lotusv7
1
T
114.15
101.33
114.34
2
D
141.59
157.36
140.89
3
D
39.85
121.48
39.53
4
T
55.68
131.51
53.38
6
T
44.19
126.45
44.46
7
T
26.53
27.06
8
D
27.82
147.62
27.68
9
T
22.10
118.51
23.69
10
D
59.96
147.87
60.51
11
D
71.66
71.97
70.16
13
S
148.02
21.36
147.04
14
D
120.45
28.33
118.77
15
D
147.51
40.22
147.27
17
S
143.73
144.1
18
D
130.98
50.32
130.92
19
D
119.12
26.58
121.27
20
S
157.44
140.55
157.42
22
T
55.68
55.38
24
S
126.30
127.01
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