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Details
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Molecule | 70034986 |
Chemical name(s) | Double bond configurations specified for the bond from:
3
to
4
|
Chemical formula | C12H12O3S |
Molecular weight | 236.288 |
Number of double bond equivalents (DBEs) | 7.0 |
Number of all rings, size of smallest set of smallest rings | 3, 2 |
Canonical name(s) |
|
CAS-Number |
|
Additional information |
wikidata;
Links from Unichem: Nikkaji;PubChem Compounds;ZINC
|
Molecule keywords | |
DOI | |
13C Spectrum | 70036117
Rating: 10 |
Type | 13C |
Prediction conditions
|
Program | ACD/Labs C+H NMR Predictors and DB, 2020.1.0 |
Literature |
|
Additional comments | ID: 31307; SMILES_ID: Q104945200_423617; multplicities generated from proton count |
Additional information |
|
Spectrum categories | acd_lotusv7 |
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
1
|
Q |
16.40 |
| 16.65 |
3
|
S |
154.80 |
| 155.45 |
4
|
S |
128.70 |
| 112.26 |
5
|
Q |
18.57 |
| 15.73 |
6
|
S |
162.17 |
| 162.52 |
9
|
S |
145.22 |
| 137.88 |
10
|
S |
144.25 |
| 141.71 |
12
|
D |
124.82 |
| 117.54 |
13
|
D |
127.37 |
| 128.03 |
14
|
S |
137.37 |
| 126.77 |
15
|
Q |
20.05 |
| 20.32 |
16
|
S |
130.16 |
| 122.43 |
|
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